Identification
NameN-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide
Accession NumberDB07833
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 394.4253
Monoisotopic: 394.14297584
Chemical FormulaC24H18N4O2
InChI KeyPMMLSQFPBFKLHH-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mitogen-activated protein kinase 14ProteinunknownNot AvailableHumanQ16539 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0551 mg/mLALOGPS
logP4.18ALOGPS
logP4.21ChemAxon
logS-3.9ALOGPS
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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzanilides
Alternative ParentsBiphenyls and derivatives / Benzamides / Benzoyl derivatives / Benzonitriles / Toluenes / Heteroaromatic compounds / 1,3,4-oxadiazoles / Secondary carboxylic acid amides / Oxacyclic compounds / Nitriles
SubstituentsBenzanilide / Biphenyl / Benzamide / Benzoic acid or derivatives / Benzonitrile / Benzoyl / Toluene / 1,3,4-oxadiazole / Azole / Heteroaromatic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot 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 cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
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 June 11, 2017 21:11