1-(1-phenylcyclopentyl)methylamine

Identification

Name
1-(1-phenylcyclopentyl)methylamine
Accession Number
DB04577
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 1-(1-PHENYLCYCLOPENTYL)METHANAMINE
  • 1-Phenylcyclopentanemethylamine
  • C-(1-Phenyl-cyclopentyl)-methylamine
Categories
Not Available
UNII
Not Available
CAS number
17511-89-6
Weight
Average: 175.2701
Monoisotopic: 175.136099549
Chemical Formula
C12H17N
InChI Key
SJWOFBVBNFLWLP-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
IUPAC Name
(1-phenylcyclopentyl)methanamine
SMILES
NCC1(CCCC1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDipeptidyl peptidase 4Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
  • Humans and other mammals
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
205131
PubChem Substance
46505106
ChemSpider
177716
BindingDB
11555
ChEBI
39505
ChEMBL
CHEMBL382127
HET
007
PDB Entries
2bua

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.06 mg/mLALOGPS
logP2.88ALOGPS
logP2.56ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.56 m3·mol-1ChemAxon
Polarizability21.01 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.9867
Caco-2 permeable+0.5965
P-glycoprotein substrateNon-substrate0.7281
P-glycoprotein inhibitor INon-inhibitor0.96
P-glycoprotein inhibitor IINon-inhibitor0.6847
Renal organic cation transporterNon-inhibitor0.571
CYP450 2C9 substrateNon-substrate0.8818
CYP450 2D6 substrateNon-substrate0.6523
CYP450 3A4 substrateNon-substrate0.7597
CYP450 1A2 substrateInhibitor0.5587
CYP450 2C9 inhibitorNon-inhibitor0.7069
CYP450 2D6 inhibitorInhibitor0.587
CYP450 2C19 inhibitorNon-inhibitor0.6101
CYP450 3A4 inhibitorNon-inhibitor0.6102
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.8867
CarcinogenicityNon-carcinogens0.7991
BiodegradationNot ready biodegradable0.8685
Rat acute toxicity2.5533 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9061
hERG inhibition (predictor II)Non-inhibitor0.7214
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Aralkylamines
Alternative Parents
Benzene and substituted derivatives / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aralkylamine / Benzenoid / Monocyclic benzene moiety / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Primary aliphatic amine / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
primary aliphatic amine, cyclopentanes (CHEBI:39505)

Targets

Details
1. Dipeptidyl peptidase 4
Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 11, 2007 11:48 / Updated on December 01, 2017 15:29