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

Identification

Name
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide
Accession Number
DB07833
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: 394.4253
Monoisotopic: 394.14297584
Chemical Formula
C24H18N4O2
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)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILES
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)C#N

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10200651
PubChem Substance
99444304
ChemSpider
8376150
BindingDB
25980
ChEBI
49627
ChEMBL
CHEMBL270164
HET
GK3
PDB Entries
2zb0

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 Solubility0.0551 mg/mLALOGPS
logP4.18ALOGPS
logP4.21ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.04ChemAxon
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

Taxonomy

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
Benzanilide / Biphenyl / Benzamide / Benzoic acid or derivatives / Benzonitrile / Benzoyl / Toluene / 1,3,4-oxadiazole / Azole / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:56