Pirodavir
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Pirodavir
- DrugBank Accession Number
- DB08012
- Background
Pirodavir is an antipicornavirus agent.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 369.4574
Monoisotopic: 369.205241745 - Chemical Formula
- C21H27N3O3
- Synonyms
- Pirodavir
- Pirodavirum
- External IDs
- R 77975
- R-77975
- R77975
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AGenome polyprotein modulatorHRV-1A UGenome polyprotein Not Available Poliovirus type 1 (strain Mahoney) UGenome polyprotein Not Available Poliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acid esters
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Dialkylarylamines / Benzoyl derivatives / Aminopyridazines / Alkyl aryl ethers / Piperidines / Imidolactams / Heteroaromatic compounds / Carboxylic acid esters show 5 more
- Substituents
- Alkyl aryl ether / Aminopyridazine / Aromatic heteromonocyclic compound / Azacycle / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Dialkylarylamine / Ether show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- benzoate ester, pyridazinylpiperidine (CHEBI:43450)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BML697718K
- CAS number
- 124436-59-5
- InChI Key
- KCHIOGFOPPOUJC-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
- IUPAC Name
- ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate
- SMILES
- CCOC(=O)C1=CC=C(OCCC2CCN(CC2)C2=CC=C(C)N=N2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 71345
- PubChem Substance
- 99444483
- ChemSpider
- 64446
- BindingDB
- 50087765
- ChEMBL
- CHEMBL298019
- ZINC
- ZINC000000538202
- PDBe Ligand
- J77
- PDB Entries
- 1po2 / 1vbc
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0682 mg/mL ALOGPS logP 4.49 ALOGPS logP 3.45 Chemaxon logS -3.7 ALOGPS pKa (Strongest Basic) 4.41 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 64.55 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.35 m3·mol-1 Chemaxon Polarizability 42.26 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9719 Caco-2 permeable - 0.5383 P-glycoprotein substrate Substrate 0.7253 P-glycoprotein inhibitor I Inhibitor 0.5733 P-glycoprotein inhibitor II Non-inhibitor 0.7879 Renal organic cation transporter Non-inhibitor 0.5236 CYP450 2C9 substrate Non-substrate 0.8862 CYP450 2D6 substrate Non-substrate 0.8082 CYP450 3A4 substrate Substrate 0.5111 CYP450 1A2 substrate Inhibitor 0.6081 CYP450 2C9 inhibitor Inhibitor 0.7544 CYP450 2D6 inhibitor Non-inhibitor 0.8746 CYP450 2C19 inhibitor Inhibitor 0.6465 CYP450 3A4 inhibitor Non-inhibitor 0.8655 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9319 Ames test Non AMES toxic 0.7027 Carcinogenicity Non-carcinogens 0.7941 Biodegradation Not ready biodegradable 0.9827 Rat acute toxicity 2.4054 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5 hERG inhibition (predictor II) Inhibitor 0.5262
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0029000000-5d4603bb6c05f492f510 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0109000000-06421b8a4a41fd80cfc0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-0096000000-69bd28cf5cddfaae6cad Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0907000000-ac4dfbed03691a602e57 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-2695000000-7787e17e5b4e181f15d2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00rf-5933000000-281783e52561c7ed1061 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.68706 predictedDeepCCS 1.0 (2019) [M+H]+ 196.25856 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.14221 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-1A
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3 (By similarity). The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid (By similarity). Capsid protein VP1 interacts with host cell receptor to provide virion attachment to target host cells (By similarity). This attachment induces virion internalization (By similarity). Tyrosine kinases are probably involved in the entry process (By similarity). After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (By similarity). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (By similarity).
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P23008
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- Not Available
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Poliovirus type 1 (strain Mahoney)
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3 (PubMed:2994218). The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (PubMed:2994218). Capsid protein VP1 mainly forms the vertices of the capsid (PubMed:23365424). Capsid protein VP1 interacts with host cell receptor PVR to provide virion attachment to target host epithelial cells (PubMed:25631086). This attachment induces virion internalization predominantly through clathrin- and caveolin-independent endocytosis in Hela cells and through caveolin-mediated endocytosis in brain microvascular endothelial cells (PubMed:17622193, PubMed:17717529, PubMed:18191571). Tyrosine kinases are probably involved in the entry process (PubMed:17717529). Virus binding to PVR induces increased junctional permeability and rearrangement of junctional proteins (PubMed:17717529). Modulation of endothelial tight junctions, as well as cytolytic infection of endothelial cells themselves, may result in loss of endothelial integrity which may help the virus to reach the CNS (PubMed:17717529). After binding to its receptor, the capsid undergoes conformational changes (PubMed:25631086). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (PubMed:25631086). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (PubMed:25631086).
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P03300
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 246538.14 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
3. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Poliovirus type 3 (strains P3/Leon/37 and P3/Leon 12A[1]B)
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3 (By similarity). The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid (By similarity). Capsid protein VP1 interacts with host cell receptor PVR to provide virion attachment to target host cells (By similarity). This attachment induces virion internalization predominantly through clathrin- and caveolin-independent endocytosis in Hela cells and through caveolin-mediated endocytosis in brain microvascular endothelial cells (By similarity). Tyrosine kinases are probably involved in the entry process (By similarity). Virus binding to PVR induces increased junctional permeability and rearrangement of junctional proteins (By similarity). Modulation of endothelial tight junctions, as well as cytolytic infection of endothelial cells themselves, may result in loss of endothelial integrity which may help the virus to reach the CNS (By similarity). After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (By similarity). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (By similarity).
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P03302
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 246162.675 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:27 / Updated at August 26, 2024 19:22