NAV

1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE

Identification

Generic Name
1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE
DrugBank Accession Number
DB07972
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 223.2731
Monoisotopic: 223.110947431
Chemical Formula
C14H13N3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytochrome P450 130Not AvailableMycobacterium tuberculosis
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 phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Phenylbenzimidazoles
Direct Parent
Phenylbenzimidazoles
Alternative Parents
Phenylimidazoles / Toluenes / N-substituted imidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1-phenylimidazole / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Monocyclic benzene moiety
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VFSVFGIODYZMOF-UHFFFAOYSA-N
InChI
InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3
IUPAC Name
1-(3-methylphenyl)-1H-1,3-benzodiazol-5-amine
SMILES
CC1=CC=CC(=C1)N1C=NC2=CC(N)=CC=C12

References

General References
Not Available
PubChem Compound
1510981
PubChem Substance
99444443
ChemSpider
1243856
BindingDB
92570
ZINC
ZINC000001431382
PDBe Ligand
II4
PDB Entries
2whf

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 Solubility0.208 mg/mLALOGPS
logP2.84ALOGPS
logP2.83Chemaxon
logS-3ALOGPS
pKa (Strongest Basic)6.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.84 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity79.7 m3·mol-1Chemaxon
Polarizability24.96 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+0.9491
Caco-2 permeable+0.6706
P-glycoprotein substrateNon-substrate0.6959
P-glycoprotein inhibitor INon-inhibitor0.8544
P-glycoprotein inhibitor IIInhibitor0.586
Renal organic cation transporterNon-inhibitor0.7319
CYP450 2C9 substrateNon-substrate0.7882
CYP450 2D6 substrateNon-substrate0.8834
CYP450 3A4 substrateNon-substrate0.6458
CYP450 1A2 substrateInhibitor0.9462
CYP450 2C9 inhibitorInhibitor0.5115
CYP450 2D6 inhibitorInhibitor0.6978
CYP450 2C19 inhibitorInhibitor0.8267
CYP450 3A4 inhibitorInhibitor0.7104
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9338
Ames testAMES toxic0.9518
CarcinogenicityNon-carcinogens0.8668
BiodegradationNot ready biodegradable0.9927
Rat acute toxicity2.1163 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9707
hERG inhibition (predictor II)Non-inhibitor0.5386
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-MSsplash10-00dj-1940000000-129532b1ad200e976c20
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-462fb4e72f11f14d751b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-1937bfa457cb9d88f719
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-665a14b600198a53070e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-1937bfa457cb9d88f719
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-3930000000-2af27189925b7be6c6e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0940000000-c87e93e87fdfc952b7b5
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]-151.16628
predicted
DeepCCS 1.0 (2019)
[M+H]+153.52428
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.61742
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytochrome P450 130
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Heme binding
Gene Name
cyp130
Uniprot ID
P9WPN5
Uniprot Name
Cytochrome P450 130
Molecular Weight
44580.16 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 21:27 / Updated at June 12, 2020 16:52