N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide

Identification

Generic Name
N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide
DrugBank Accession Number
DB07834
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 347.4103
Monoisotopic: 347.163376931
Chemical Formula
C21H21N3O2
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Benzamides / Benzoyl derivatives / Toluenes / Heteroaromatic compounds / 1,3,4-oxadiazoles / Secondary carboxylic acid amides / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 3 more
Substituents
1,3,4-oxadiazole / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzamide / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxamide group / Carboxylic acid derivative
show 13 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
FOHZGCHKLPIBBX-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
IUPAC Name
N-(cyclopropylmethyl)-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)NCC1CC1

References

General References
Not Available
PubChem Compound
21078798
PubChem Substance
99444305
ChemSpider
19886693
BindingDB
25981
ChEMBL
CHEMBL273158
ZINC
ZINC000016052768
PDBe Ligand
GK4
PDB Entries
2zb1

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 Solubility0.0288 mg/mLALOGPS
logP3.91ALOGPS
logP3.12ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.91ChemAxon
pKa (Strongest Basic)-0.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.02 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity112.62 m3·mol-1ChemAxon
Polarizability40.08 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+0.9841
Caco-2 permeable+0.5122
P-glycoprotein substrateNon-substrate0.6771
P-glycoprotein inhibitor INon-inhibitor0.6719
P-glycoprotein inhibitor IINon-inhibitor0.6983
Renal organic cation transporterNon-inhibitor0.7826
CYP450 2C9 substrateNon-substrate0.7709
CYP450 2D6 substrateNon-substrate0.8277
CYP450 3A4 substrateSubstrate0.5166
CYP450 1A2 substrateInhibitor0.6386
CYP450 2C9 inhibitorInhibitor0.7963
CYP450 2D6 inhibitorNon-inhibitor0.8895
CYP450 2C19 inhibitorInhibitor0.8538
CYP450 3A4 inhibitorInhibitor0.8138
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8561
Ames testNon AMES toxic0.6831
CarcinogenicityNon-carcinogens0.7528
BiodegradationNot ready biodegradable0.9943
Rat acute toxicity2.4784 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9843
hERG inhibition (predictor II)Non-inhibitor0.6405
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