4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE
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Identification
- Generic Name
- 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE
- DrugBank Accession Number
- DB07859
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.846
Monoisotopic: 337.134575362 - Chemical Formula
- C20H20ClN3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase catalytic subunit alpha Not Available Humans UcAMP-dependent protein kinase inhibitor alpha Not Available Humans URAC-beta serine/threonine-protein kinase Not Available Humans UGlycogen synthase kinase-3 beta Not Available Humans - 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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Phenylpiperidines / Phenylpyrazoles / Chlorobenzenes / Aralkylamines / Aryl chlorides / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides show 1 more
- Substituents
- Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Chlorobenzene / Diphenylmethane / Halobenzene show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- piperidines, pyrazoles, monochlorobenzenes (CHEBI:82708)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ERF7YL2CE2
- CAS number
- Not Available
- InChI Key
- LZMOSYUFVYJEPY-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
- IUPAC Name
- 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
- SMILES
- ClC1=CC=C(C=C1)C1(CCNCC1)C1=CC=C(C=C1)C1=CNN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11175137
- PubChem Substance
- 99444330
- ChemSpider
- 9350229
- BindingDB
- 16219
- ChEBI
- 82708
- ChEMBL
- CHEMBL428462
- ZINC
- ZINC000014961002
- PDBe Ligand
- GVP
- PDB Entries
- 2uw7 / 2uw9
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 0.000843 mg/mL ALOGPS logP 4.46 ALOGPS logP 4.07 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 14.63 Chemaxon pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.71 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 110.17 m3·mol-1 Chemaxon Polarizability 37.02 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9594 Caco-2 permeable - 0.5514 P-glycoprotein substrate Substrate 0.6144 P-glycoprotein inhibitor I Non-inhibitor 0.8208 P-glycoprotein inhibitor II Non-inhibitor 0.6732 Renal organic cation transporter Inhibitor 0.6649 CYP450 2C9 substrate Non-substrate 0.8878 CYP450 2D6 substrate Non-substrate 0.7807 CYP450 3A4 substrate Non-substrate 0.5831 CYP450 1A2 substrate Non-inhibitor 0.5968 CYP450 2C9 inhibitor Non-inhibitor 0.7481 CYP450 2D6 inhibitor Non-inhibitor 0.8111 CYP450 2C19 inhibitor Non-inhibitor 0.6509 CYP450 3A4 inhibitor Non-inhibitor 0.7486 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6624 Ames test Non AMES toxic 0.6848 Carcinogenicity Non-carcinogens 0.7219 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7092 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6514 hERG inhibition (predictor II) Inhibitor 0.7025
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-bdd122b5024879d705f5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0019000000-0ae1be3af8e94769f9ca Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-3049000000-4499bae432a07496b3fd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052o-0089000000-6cce58f66b1a553f88ec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-8280b608f0005735d805 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fsr-0943000000-fb8a8951c6d72d48ecc3 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]- 176.91908 predictedDeepCCS 1.0 (2019) [M+H]+ 179.2771 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.4178 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
- Gene Name
- PRKACA
- Uniprot ID
- P17612
- Uniprot Name
- cAMP-dependent protein kinase catalytic subunit alpha
- Molecular Weight
- 40589.38 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase a catalytic subunit binding
- Specific Function
- Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulato...
- Gene Name
- PKIA
- Uniprot ID
- P61925
- Uniprot Name
- cAMP-dependent protein kinase inhibitor alpha
- Molecular Weight
- 7988.435 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. DetailsRAC-beta serine/threonine-protein kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- AKT2 is one of 3 closely related serine/threonine-protein kinases (AKT1, AKT2 and AKT3) called the AKT kinase, and which regulate many processes including metabolism, proliferation, cell survival, ...
- Gene Name
- AKT2
- Uniprot ID
- P31751
- Uniprot Name
- RAC-beta serine/threonine-protein kinase
- Molecular Weight
- 55768.32 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]
4. DetailsGlycogen synthase kinase-3 beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Constitutively active protein kinase that acts as a negative regulator in the hormonal control of glucose homeostasis, Wnt signaling and regulation of transcription factors and microtubules, by pho...
- Gene Name
- GSK3B
- Uniprot ID
- P49841
- Uniprot Name
- Glycogen synthase kinase-3 beta
- Molecular Weight
- 46743.865 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 21:26 / Updated at June 12, 2020 16:52