N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide

Identification

Generic Name
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide
DrugBank Accession Number
DB07833
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 394.4253
Monoisotopic: 394.14297584
Chemical Formula
C24H18N4O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Biphenyls and derivatives / Benzamides / Benzoyl derivatives / Benzonitriles / Toluenes / Heteroaromatic compounds / 1,3,4-oxadiazoles / Secondary carboxylic acid amides / Oxacyclic compounds / Nitriles
show 5 more
Substituents
1,3,4-oxadiazole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide / Benzanilide / Benzoic acid or derivatives / Benzonitrile / Benzoyl / Biphenyl
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PMMLSQFPBFKLHH-UHFFFAOYSA-N
InChI
InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
IUPAC Name
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-4-carboxamide
SMILES
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)C#N

References

General References
Not Available
PubChem Compound
10200651
PubChem Substance
99444304
ChemSpider
8376150
BindingDB
25980
ChEBI
49627
ChEMBL
CHEMBL270164
ZINC
ZINC000029130381
PDBe Ligand
GK3
PDB Entries
2zb0

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 Solubility0.0551 mg/mLALOGPS
logP4.18ALOGPS
logP4.21Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.28Chemaxon
pKa (Strongest Basic)-0.89Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area91.81 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity127.96 m3·mol-1Chemaxon
Polarizability42.51 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9823
Caco-2 permeable+0.6782
P-glycoprotein substrateNon-substrate0.8845
P-glycoprotein inhibitor INon-inhibitor0.643
P-glycoprotein inhibitor IINon-inhibitor0.5156
Renal organic cation transporterNon-inhibitor0.9094
CYP450 2C9 substrateNon-substrate0.792
CYP450 2D6 substrateNon-substrate0.895
CYP450 3A4 substrateSubstrate0.5369
CYP450 1A2 substrateNon-inhibitor0.687
CYP450 2C9 inhibitorInhibitor0.9242
CYP450 2D6 inhibitorNon-inhibitor0.9576
CYP450 2C19 inhibitorInhibitor0.6961
CYP450 3A4 inhibitorNon-inhibitor0.8049
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8727
Ames testNon AMES toxic0.6842
CarcinogenicityNon-carcinogens0.714
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2811 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.8745
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 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

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 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 21:26 / Updated at June 12, 2020 16:52