NAV

2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide

Identification

Generic Name
2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide
DrugBank Accession Number
DB04010
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 267.2826
Monoisotopic: 267.100776675
Chemical Formula
C15H13N3O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 1Not 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 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 / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 2 more
Substituents
2-phenylimidazole / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboxamide group / Carboxylic acid derivative / Ether
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NVVWVYYHTKCIAE-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
IUPAC Name
2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide
SMILES
COC1=CC=CC(=C1)C1=NC2=C(N1)C=CC=C2C(N)=O

References

General References
Not Available
PubChem Compound
1511
PubChem Substance
46505442
ChemSpider
1459
BindingDB
50093373
ChEMBL
CHEMBL134022
ZINC
ZINC000011565446
PDBe Ligand
BZC
PDB Entries
1efy

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 Solubility0.1 mg/mLALOGPS
logP2.04ALOGPS
logP1.98Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.33Chemaxon
pKa (Strongest Basic)4.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity85.61 m3·mol-1Chemaxon
Polarizability28.62 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+0.9734
Caco-2 permeable-0.576
P-glycoprotein substrateNon-substrate0.6318
P-glycoprotein inhibitor INon-inhibitor0.8674
P-glycoprotein inhibitor IINon-inhibitor0.8229
Renal organic cation transporterNon-inhibitor0.7996
CYP450 2C9 substrateNon-substrate0.816
CYP450 2D6 substrateNon-substrate0.7295
CYP450 3A4 substrateNon-substrate0.5246
CYP450 1A2 substrateInhibitor0.9174
CYP450 2C9 inhibitorNon-inhibitor0.643
CYP450 2D6 inhibitorNon-inhibitor0.6213
CYP450 2C19 inhibitorInhibitor0.8043
CYP450 3A4 inhibitorNon-inhibitor0.6149
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5166
Ames testAMES toxic0.7532
CarcinogenicityNon-carcinogens0.9331
BiodegradationNot ready biodegradable0.9847
Rat acute toxicity2.3008 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9925
hERG inhibition (predictor II)Non-inhibitor0.7048
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-MSsplash10-0v59-0390000000-ea244fadeb07659f8784
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0090000000-50fd9ac8a610a947fdd5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0090000000-cff88c4584627a1222f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-7fb4fb7a523f4ba7d95f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0290000000-230a49f684be82960914
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0970000000-b57c73c2326a411094cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-945bc3e75dcd0ec9d082
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]-157.50627
predicted
DeepCCS 1.0 (2019)
[M+H]+159.86427
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.97148
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Poly [ADP-ribose] polymerase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
Molecular Weight
113082.945 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52