1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE
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Identification
- Generic Name
- 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE
- DrugBank Accession Number
- DB08543
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 395.5377
Monoisotopic: 395.257277315 - Chemical Formula
- C24H33N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available HRV-14 - 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
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- 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 pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Pyridinylpiperazines
- Alternative Parents
- N-arylpiperazines / Phenoxy compounds / Phenol ethers / Dialkylarylamines / N-alkylpiperazines / Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Trialkylamines show 5 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Ether show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BZJHCQBNFUNZPJ-QFIPXVFZSA-N
- InChI
- InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1
- IUPAC Name
- (2S)-1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol
- SMILES
- [H][C@@](O)(COC1=CC=C(C=C1)C1CCCCC1)CN1CCN(CC1)C1=CC=CC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446129
- PubChem Substance
- 99445014
- ChemSpider
- 393567
- ZINC
- ZINC000031356524
- PDBe Ligand
- SDZ
- PDB Entries
- 1hrv
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 0.19 mg/mL ALOGPS logP 4.32 ALOGPS logP 4.43 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 14.08 Chemaxon pKa (Strongest Basic) 7.25 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.83 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 117.4 m3·mol-1 Chemaxon Polarizability 46.22 Å3 Chemaxon Number of Rings 4 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 + 0.9308 Blood Brain Barrier + 0.9715 Caco-2 permeable - 0.6336 P-glycoprotein substrate Substrate 0.6963 P-glycoprotein inhibitor I Inhibitor 0.5595 P-glycoprotein inhibitor II Inhibitor 0.9076 Renal organic cation transporter Inhibitor 0.5476 CYP450 2C9 substrate Non-substrate 0.7817 CYP450 2D6 substrate Non-substrate 0.767 CYP450 3A4 substrate Non-substrate 0.5896 CYP450 1A2 substrate Non-inhibitor 0.5444 CYP450 2C9 inhibitor Non-inhibitor 0.6645 CYP450 2D6 inhibitor Inhibitor 0.5385 CYP450 2C19 inhibitor Non-inhibitor 0.5576 CYP450 3A4 inhibitor Non-inhibitor 0.8182 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.538 Ames test Non AMES toxic 0.6705 Carcinogenicity Non-carcinogens 0.914 Biodegradation Not ready biodegradable 0.9958 Rat acute toxicity 2.3735 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5416 hERG inhibition (predictor II) Inhibitor 0.6632
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-3b22bdd251b67acf553b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0019000000-15e2277700775d3659d6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-007a-0095000000-046fc0dc2e916d76b1cb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fr6-0169000000-c0ad2cfd08b4e7310b23 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0g2a-3956000000-a36eb57f808098010374 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0922000000-51e63fa3428615fc770a 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]- 190.66974 predictedDeepCCS 1.0 (2019) [M+H]+ 193.02773 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.66115 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-14
- Pharmacological action
- Unknown
- General Function
- Capsid protein VP1 Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. 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. Capsid protein VP1 interacts with host ICAM1 to provide virion attachment to target host cells (PubMed:10562537). This attachment induces virion internalization (By similarity). Tyrosine kinases are probably involved in the entry process. 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 (Probable). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (PubMed:28696310). After genome has been released, the channel shrinks.
- Specific Function
- ATP binding
- Gene Name
- Not Available
- Uniprot ID
- P03303
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 242989.38 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 21:32 / Updated at June 12, 2020 16:52