7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile

Identification

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Name
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
Accession Number
DB07239
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 296.754
Monoisotopic: 296.082874143
Chemical Formula
C16H13ClN4
InChI Key
YJLVMTVZVJSNHG-UHFFFAOYSA-N
InChI
InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
IUPAC Name
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-1,3-benzodiazole-5-carbonitrile
SMILES
CN1C=NC2=CC(C#N)=C(C(CN)=C12)C1=C(Cl)C=CC=C1

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
11572962
PubChem Substance
99443710
ChemSpider
9747732
BindingDB
50375237
ChEMBL
CHEMBL272114
HET
7AC
PDB Entries
3ccc

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 Solubility0.0716 mg/mLALOGPS
logP2.42ALOGPS
logP2.72ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)9.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.63 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84 m3·mol-1ChemAxon
Polarizability30.42 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9237
Caco-2 permeable+0.641
P-glycoprotein substrateNon-substrate0.6373
P-glycoprotein inhibitor INon-inhibitor0.8521
P-glycoprotein inhibitor IIInhibitor0.8602
Renal organic cation transporterInhibitor0.5813
CYP450 2C9 substrateNon-substrate0.8177
CYP450 2D6 substrateNon-substrate0.8609
CYP450 3A4 substrateSubstrate0.5103
CYP450 1A2 substrateInhibitor0.9085
CYP450 2C9 inhibitorInhibitor0.8789
CYP450 2D6 inhibitorNon-inhibitor0.5169
CYP450 2C19 inhibitorInhibitor0.7057
CYP450 3A4 inhibitorInhibitor0.8821
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.942
Ames testAMES toxic0.6156
CarcinogenicityNon-carcinogens0.8765
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6998 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9351
hERG inhibition (predictor II)Inhibitor0.7663
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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Chlorobenzenes / Aralkylamines / N-substituted imidazoles / Aryl chlorides / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Monoalkylamines
show 1 more
Substituents
Benzimidazole / Chlorobenzene / Halobenzene / Aralkylamine / Aryl chloride / Aryl halide / Monocyclic benzene moiety / N-substituted imidazole / Benzenoid / Imidazole
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on December 02, 2019 07:38