(2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
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Identification
- Generic Name
- (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
- DrugBank Accession Number
- DB07858
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 297.782
Monoisotopic: 297.103275234 - Chemical Formula
- C17H16ClN3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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 - 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.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HWVGILTYGZFGLR-KRWDZBQOSA-N
- InChI
- InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1
- IUPAC Name
- (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine
- SMILES
- NC[C@H](C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15602982
- PubChem Substance
- 99444329
- ChemSpider
- 13078463
- BindingDB
- 16221
- ChEMBL
- CHEMBL223339
- ZINC
- ZINC000014960999
- PDBe Ligand
- GVO
- PDB Entries
- 2uw6
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 0.00314 mg/mL ALOGPS logP 3.74 ALOGPS logP 3.44 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.63 Chemaxon pKa (Strongest Basic) 9.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 54.7 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 87.48 m3·mol-1 Chemaxon Polarizability 32.29 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.972 Caco-2 permeable + 0.5359 P-glycoprotein substrate Non-substrate 0.7962 P-glycoprotein inhibitor I Non-inhibitor 0.9531 P-glycoprotein inhibitor II Non-inhibitor 0.8089 Renal organic cation transporter Non-inhibitor 0.5549 CYP450 2C9 substrate Non-substrate 0.9095 CYP450 2D6 substrate Non-substrate 0.8409 CYP450 3A4 substrate Non-substrate 0.6872 CYP450 1A2 substrate Inhibitor 0.8189 CYP450 2C9 inhibitor Non-inhibitor 0.6239 CYP450 2D6 inhibitor Non-inhibitor 0.825 CYP450 2C19 inhibitor Inhibitor 0.656 CYP450 3A4 inhibitor Inhibitor 0.5883 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9122 Ames test Non AMES toxic 0.5618 Carcinogenicity Non-carcinogens 0.5252 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5272 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9176 hERG inhibition (predictor II) Non-inhibitor 0.6058
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
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]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52