4-Acetyl-4-guanidino-6-methyl(propyl)carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid
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Identification
- Generic Name
- 4-Acetyl-4-guanidino-6-methyl(propyl)carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid
- DrugBank Accession Number
- DB03503
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 341.3629
Monoisotopic: 341.169918871 - Chemical Formula
- C14H23N5O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeuraminidase Not Available Influenza A virus (strain A/Tern/Australia/G70C/1975 H11N9) - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrans
- Sub Class
- Not Available
- Direct Parent
- Pyrans
- Alternative Parents
- Tertiary carboxylic acid amides / Acetamides / Secondary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Organopnictogen compounds show 3 more
- Substituents
- Acetamide / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid / Carboxylic acid derivative / Guanidine / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QPJWMZVTNXFTKV-JMJZKYOTSA-N
- InChI
- InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
- IUPAC Name
- (2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
- SMILES
- CCCN(C)C(=O)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449379
- PubChem Substance
- 46508580
- ChemSpider
- 395927
- BindingDB
- 4933
- ChEMBL
- CHEMBL300461
- ZINC
- ZINC000006380100
- PDBe Ligand
- G20
- PDB Entries
- 2qwf / 2qwi
Clinical Trials
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 0.503 mg/mL ALOGPS logP -0.68 ALOGPS logP -3.7 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.32 Chemaxon pKa (Strongest Basic) 11.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 157.84 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 95.31 m3·mol-1 Chemaxon Polarizability 34.31 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7025 Blood Brain Barrier - 0.9704 Caco-2 permeable - 0.6435 P-glycoprotein substrate Substrate 0.7931 P-glycoprotein inhibitor I Non-inhibitor 0.6498 P-glycoprotein inhibitor II Non-inhibitor 0.8884 Renal organic cation transporter Non-inhibitor 0.8678 CYP450 2C9 substrate Non-substrate 0.8064 CYP450 2D6 substrate Non-substrate 0.8126 CYP450 3A4 substrate Substrate 0.5139 CYP450 1A2 substrate Non-inhibitor 0.796 CYP450 2C9 inhibitor Non-inhibitor 0.8006 CYP450 2D6 inhibitor Non-inhibitor 0.8884 CYP450 2C19 inhibitor Non-inhibitor 0.7487 CYP450 3A4 inhibitor Non-inhibitor 0.8949 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9884 Ames test Non AMES toxic 0.6064 Carcinogenicity Non-carcinogens 0.8733 Biodegradation Not ready biodegradable 0.7801 Rat acute toxicity 2.6650 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9607 hERG inhibition (predictor II) Non-inhibitor 0.9035
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udl-9621000000-1e63d7d0e4c7dbe0ce73 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-329f75232c9c48f249ae Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-a2760d9a7eed5a145c08 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-0049000000-a3aa1056ef33b7a746e8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1943000000-e5ad4a1c34b90a495948 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-9680000000-470e6a1c3b07cc741218 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-2940000000-2533392d11d93deebf8a 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]- 180.60551 predictedDeepCCS 1.0 (2019) [M+H]+ 183.00107 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.60948 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNeuraminidase
- Kind
- Protein
- Organism
- Influenza A virus (strain A/Tern/Australia/G70C/1975 H11N9)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus...
- Gene Name
- NA
- Uniprot ID
- P03472
- Uniprot Name
- Neuraminidase
- Molecular Weight
- 52468.405 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52