1-biphenyl-2-ylmethanamine
Identification
- Name
- 1-biphenyl-2-ylmethanamine
- Accession Number
- DB07412
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-biphenyl-2-ylmethanamine (DB07412)
- Weight
- Average: 183.249
Monoisotopic: 183.104799421 - Chemical Formula
- C13H13N
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UDipeptidyl peptidase 4 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Phenylmethylamines / Benzylamines / Aralkylamines / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Biphenyl / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Phenylmethylamine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YHXKXVFQHWJYOD-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2
- IUPAC Name
- (2-phenylphenyl)methanamine
- SMILES
- NCC1=C(C=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 263366
- PubChem Substance
- 99443883
- ChemSpider
- 231357
- BindingDB
- 50375239
- ChEMBL
- CHEMBL257036
- ZINC
- ZINC000001632969
- PDBe Ligand
- B2Y
- PDB Entries
- 3ccb
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 0.0765 mg/mL ALOGPS logP 2.61 ALOGPS logP 2.75 ChemAxon logS -3.4 ALOGPS pKa (Strongest Basic) 9.67 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 2 ChemAxon Refractivity 59.67 m3·mol-1 ChemAxon Polarizability 21.22 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 + 1.0 Blood Brain Barrier + 0.9647 Caco-2 permeable + 0.788 P-glycoprotein substrate Non-substrate 0.7881 P-glycoprotein inhibitor I Non-inhibitor 0.8636 P-glycoprotein inhibitor II Non-inhibitor 0.8052 Renal organic cation transporter Non-inhibitor 0.6453 CYP450 2C9 substrate Non-substrate 0.8438 CYP450 2D6 substrate Non-substrate 0.7212 CYP450 3A4 substrate Non-substrate 0.7866 CYP450 1A2 substrate Inhibitor 0.9036 CYP450 2C9 inhibitor Inhibitor 0.7452 CYP450 2D6 inhibitor Non-inhibitor 0.6752 CYP450 2C19 inhibitor Inhibitor 0.743 CYP450 3A4 inhibitor Non-inhibitor 0.6127 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8933 Ames test Non AMES toxic 0.8272 Carcinogenicity Non-carcinogens 0.5745 Biodegradation Not ready biodegradable 0.7363 Rat acute toxicity 2.4165 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9304 hERG inhibition (predictor II) Non-inhibitor 0.5848
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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virus receptor activity
- Specific Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
- Gene Name
- DPP4
- Uniprot ID
- P27487
- Uniprot Name
- Dipeptidyl peptidase 4
- Molecular Weight
- 88277.935 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. [PubMed:10592235]
Drug created on September 15, 2010 21:21 / Updated on June 12, 2020 16:52