Identification
- Generic Name
- 1-(1-phenylcyclopentyl)methylamine
- DrugBank Accession Number
- DB04577
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(1-phenylcyclopentyl)methylamine (DB04577)
- Weight
- Average: 175.2701
Monoisotopic: 175.136099549 - Chemical Formula
- C12H17N
- Synonyms
- 1-(1-phenylcyclopentyl)methanamine
- 1-Phenylcyclopentanemethylamine
- C-(1-Phenyl-cyclopentyl)-methylamine
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
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/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 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 / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organopnictogen compound / Primary aliphatic amine / Primary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- primary aliphatic amine, cyclopentanes (CHEBI:39505)
- Affected organisms
- Humans and other mammals
Chemical Identifiers
- UNII
- 03L0BL8FBI
- CAS number
- 17511-89-6
- 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-(1-phenylcyclopentyl)methanamine
- SMILES
- NCC1(CCCC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 205131
- PubChem Substance
- 46505106
- ChemSpider
- 177716
- BindingDB
- 11555
- ChEBI
- 39505
- ChEMBL
- CHEMBL382127
- ZINC
- ZINC000000984833
- PDBe Ligand
- 007
- PDB Entries
- 2bua
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 0.06 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.56 Chemaxon logS -3.5 ALOGPS pKa (Strongest Basic) 9.47 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 55.56 m3·mol-1 Chemaxon Polarizability 21.01 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 + 0.9974 Blood Brain Barrier + 0.9867 Caco-2 permeable + 0.5965 P-glycoprotein substrate Non-substrate 0.7281 P-glycoprotein inhibitor I Non-inhibitor 0.96 P-glycoprotein inhibitor II Non-inhibitor 0.6847 Renal organic cation transporter Non-inhibitor 0.571 CYP450 2C9 substrate Non-substrate 0.8818 CYP450 2D6 substrate Non-substrate 0.6523 CYP450 3A4 substrate Non-substrate 0.7597 CYP450 1A2 substrate Inhibitor 0.5587 CYP450 2C9 inhibitor Non-inhibitor 0.7069 CYP450 2D6 inhibitor Inhibitor 0.587 CYP450 2C19 inhibitor Non-inhibitor 0.6101 CYP450 3A4 inhibitor Non-inhibitor 0.6102 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test Non AMES toxic 0.8867 Carcinogenicity Non-carcinogens 0.7991 Biodegradation Not ready biodegradable 0.8685 Rat acute toxicity 2.5533 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9061 hERG inhibition (predictor II) Non-inhibitor 0.7214
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. [Article]
Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52