Identification
- Generic Name
- (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE
- DrugBank Accession Number
- DB07860
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE (DB07860)
- Weight
-
Average: 231.721
Monoisotopic: 231.08147716 - Chemical Formula
- C14H14ClN
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.避免致命的药物不良事件和即兴表演ve clinical decision support. - 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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- 二苯基甲烷s
- Direct Parent
- 二苯基甲烷s
- Alternative Parents
- Chlorobenzenes/Aralkylamines/Aryl chlorides/Organopnictogen compounds/Organochlorides/Monoalkylamines/Hydrocarbon derivatives
- Substituents
- Amine/Aralkylamine/Aromatic homomonocyclic compound/Aryl chloride/Aryl halide/Chlorobenzene/二苯基甲烷/Halobenzene/Hydrocarbon derivative/Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PNKKPFLBOWGVSF-CQSZACIVSA-N
- InChI
-
InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1
- IUPAC Name
-
(2R)-2-(4-chlorophenyl)-2-phenylethan-1-amine
- SMILES
-
[H][C@@](CN)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
References
- 一般参考s
- Not Available
- External Links
-
- PubChem Compound
- 16122635
- PubChem Substance
- 99444331
- ChemSpider
- 17279548
- ZINC
- ZINC000002576552
- PDBe Ligand
- GVQ
- PDB Entries
- 2uw8
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.0163 mg/mL ALOGPS logP 3.74 ALOGPS logP 3.49 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 9.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 68.66 m3·mol-1 Chemaxon Polarizability 25.29 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9942 Blood Brain Barrier + 0.9766 Caco-2 permeable + 0.8036 P-glycoprotein substrate Non-substrate 0.7949 P-glycoprotein inhibitor I Non-inhibitor 0.9301 P-glycoprotein inhibitor II Non-inhibitor 0.9148 Renal organic cation transporter Non-inhibitor 0.5832 CYP450 2C9 substrate Non-substrate 0.8603 CYP450 2D6 substrate Non-substrate 0.694 CYP450 3A4 substrate Non-substrate 0.7389 CYP450 1A2 substrate Inhibitor 0.9606 CYP450 2C9 inhibitor Inhibitor 0.7376 CYP450 2D6 inhibitor Non-inhibitor 0.5514 CYP450 2C19 inhibitor Inhibitor 0.8681 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8115 Ames test AMES toxic 0.5086 Carcinogenicity Non-carcinogens 0.5457 Biodegradation Not ready biodegradable 0.911 Rat acute toxicity 2.6796 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8497 hERG inhibition (predictor II) Non-inhibitor 0.5944
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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insights and accelerate drug research.
insights and accelerate drug research.
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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
- 分子量
- 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
- 分子量
- 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