Explore a selection of our essential drug information below, or:
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
Structure for (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine (DB07858)
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. 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
- 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
- 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 0.00314 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-1b11f0e4000cb3655569 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-1cfd37f363249cd37a0c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-47a4a17f5df1831958c0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-3090000000-cc825d3ec5a0a9a2a1c9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gbc-0090000000-a18cafb45f876e77d1b5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9140000000-56b9ce2e8f1db1e179e8 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]- 166.2325 predictedDeepCCS 1.0 (2019) [M+H]+ 168.5905 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.21431 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus (PubMed:15642694, PubMed:15905176, PubMed:16387847, PubMed:17333334, PubMed:17565987, PubMed:17693412, PubMed:18836454, PubMed:19949837, PubMed:20356841, PubMed:21085490, PubMed:21514275, PubMed:21812984, PubMed:31112131). Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA, SOX9 and VASP (PubMed:15642694, PubMed:15905176, PubMed:16387847, PubMed:17333334, PubMed:17565987, PubMed:17693412, PubMed:18836454, PubMed:19949837, PubMed:20356841, PubMed:21085490, PubMed:21514275, PubMed:21812984). Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis (PubMed:21423175). RORA is activated by phosphorylation (PubMed:21514275). Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts (PubMed:19949837). Involved in chondrogenesis by mediating phosphorylation of SOX9 (By similarity). Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP (PubMed:15642694, PubMed:20356841). Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated (PubMed:17333334). RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+) (PubMed:17693412). PSMC5/RPT6 activation by phosphorylation stimulates proteasome (PubMed:17565987). Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation (PubMed:15905176). NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding (PubMed:15642694). Required for phosphorylation of GLI transcription factors which inhibits them and prevents transcriptional activation of Hedgehog signaling pathway target genes (By similarity). GLI transcription factor phosphorylation is inhibited by interaction of PRKACA with SMO which sequesters PRKACA at the cell membrane (By similarity). Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis most probably through the regulation of OFD1 in ciliogenesis (PubMed:33934390). Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation (By similarity). May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT) (By similarity). Phosphorylates APOBEC3G and AICDA (PubMed:16387847, PubMed:18836454). Phosphorylates HSF1; this phosphorylation promotes HSF1 nuclear localization and transcriptional activity upon heat shock (PubMed:21085490). Acts as a negative regulator of mTORC1 by mediating phosphorylation of RPTOR (PubMed:31112131).
- Specific Function
- AMP-activated protein kinase activity
- 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
- 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 regulatory chains.
- Specific Function
- cAMP-dependent protein kinase inhibitor activity
- 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