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
- 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 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
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
- Structural molecule activity
- Specific 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 en...
- 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