N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
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Identification
- Generic Name
- N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
- DrugBank Accession Number
- DB07811
- 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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- p-Toluamides / Benzamides / Benzoyl derivatives / 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 15 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
- UBVTVSINEVHYSY-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
- IUPAC Name
- N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-3-carboxamide
- SMILES
- CC1=NN=C(O1)C1=CC=C(C(C)=C1)C1=CC(=CC=C1C)C(=O)NC1CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10089048
- PubChem Substance
- 99444282
- ChemSpider
- 8264585
- BindingDB
- 50265033
- ChEBI
- 90544
- ChEMBL
- CHEMBL522579
- ZINC
- ZINC000033969098
- PDBe Ligand
- G6A
- PDB Entries
- 3e92
Clinical Trials
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
Property Value Source Water Solubility 0.0333 mg/mL ALOGPS logP 3.81 ALOGPS logP 3.32 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.4 Chemaxon pKa (Strongest Basic) -0.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.02 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 112.93 m3·mol-1 Chemaxon Polarizability 39.53 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9638 Caco-2 permeable + 0.5692 P-glycoprotein substrate Non-substrate 0.7679 P-glycoprotein inhibitor I Non-inhibitor 0.6552 P-glycoprotein inhibitor II Non-inhibitor 0.8323 Renal organic cation transporter Non-inhibitor 0.8907 CYP450 2C9 substrate Non-substrate 0.7451 CYP450 2D6 substrate Non-substrate 0.8361 CYP450 3A4 substrate Substrate 0.6015 CYP450 1A2 substrate Non-inhibitor 0.5423 CYP450 2C9 inhibitor Inhibitor 0.6841 CYP450 2D6 inhibitor Non-inhibitor 0.9092 CYP450 2C19 inhibitor Inhibitor 0.7942 CYP450 3A4 inhibitor Inhibitor 0.8253 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.85 Ames test Non AMES toxic 0.762 Carcinogenicity Non-carcinogens 0.746 Biodegradation Not ready biodegradable 0.9793 Rat acute toxicity 2.3554 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9921 hERG inhibition (predictor II) Non-inhibitor 0.8063
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0098000000-eee2088556efc81e20be Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-0093000000-55b40abeca8a9e4abd39 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0079000000-055771d939889cd055fc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0191000000-09a834cda4282249c677 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-2091000000-0a4f5d813db4e95fc9f7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-4094000000-9b80b433be7c4651617d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.678 predictedDeepCCS 1.0 (2019) [M+H]+ 184.036 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.91786 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 14
- 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
- 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