NAV

1-biphenyl-2-ylmethanamine

Identification

Generic Name
1-biphenyl-2-ylmethanamine
DrugBank Accession Number
DB07412
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 183.249
Monoisotopic: 183.104799421
Chemical Formula
C13H13N
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDipeptidyl peptidase 4Not AvailableHumans
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
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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 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
Affected organisms
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
1-{[1,1'-biphenyl]-2-yl}methanamine
SMILES
NCC1=C(C=CC=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
263366
PubChem Substance
99443883
ChemSpider
231357
BindingDB
50375239
ChEMBL
CHEMBL257036
ZINC
ZINC000001632969
PDBe Ligand
B2Y
PDB Entries
3ccb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0765 mg/mLALOGPS
logP2.61ALOGPS
logP2.75Chemaxon
logS-3.4ALOGPS
pKa (Strongest Basic)9.46Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity59.67 m3·mol-1Chemaxon
Polarizability21.22 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9647
Caco-2 permeable+0.788
P-glycoprotein substrateNon-substrate0.7881
P-glycoprotein inhibitor INon-inhibitor0.8636
P-glycoprotein inhibitor IINon-inhibitor0.8052
Renal organic cation transporterNon-inhibitor0.6453
CYP450 2C9 substrateNon-substrate0.8438
CYP450 2D6 substrateNon-substrate0.7212
CYP450 3A4 substrateNon-substrate0.7866
CYP450 1A2 substrateInhibitor0.9036
CYP450 2C9 inhibitorInhibitor0.7452
CYP450 2D6 inhibitorNon-inhibitor0.6752
CYP450 2C19 inhibitorInhibitor0.743
CYP450 3A4 inhibitorNon-inhibitor0.6127
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8933
Ames testNon AMES toxic0.8272
CarcinogenicityNon-carcinogens0.5745
BiodegradationNot ready biodegradable0.7363
Rat acute toxicity2.4165 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9304
hERG inhibition (predictor II)Non-inhibitor0.5848
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0159-1900000000-f90c5a19904dddbf2e91
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-82b95e70c6c0b1bf352d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-93db96275d7ea8d73758
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-a7f6f7c1fe8cb4b031eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-19d7700325c48117a89d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0900000000-bc46c2e41365ec88d16e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h00-5900000000-933a19d89d321e228564
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.19106
predicted
DeepCCS 1.0 (2019)
[M+H]+141.58662
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.42406
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dipeptidyl peptidase 4
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
  1. 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 21:21 / Updated at June 12, 2020 16:52