N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide
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Identification
- Generic Name
- N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide
- DrugBank Accession Number
- DB07835
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 348.4382
Monoisotopic: 348.183778022 - Chemical Formula
- C22H24N2O2
- 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 / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzamide / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ATH2GHG7LR
- CAS number
- Not Available
- InChI Key
- BOPSUAHGQHFKGG-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)
- IUPAC Name
- N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-[1,1'-biphenyl]-3,4'-dicarboxamide
- SMILES
- CC1=CC=C(C=C1C1=CC=C(C=C1)C(=O)NCC1CC1)C(=O)NC1CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24856363
- PubChem Substance
- 99444306
- ChemSpider
- 22377263
- BindingDB
- 50263093
- ChEBI
- 90527
- ChEMBL
- CHEMBL478649
- ZINC
- ZINC000003961852
- PDBe Ligand
- GK5
- PDB Entries
- 3d7z
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 0.000615 mg/mL ALOGPS logP 3.64 ALOGPS logP 3.53 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 14.78 Chemaxon pKa (Strongest Basic) -0.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.2 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 103.34 m3·mol-1 Chemaxon Polarizability 40.41 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9934 Blood Brain Barrier + 0.9785 Caco-2 permeable + 0.6815 P-glycoprotein substrate Substrate 0.5541 P-glycoprotein inhibitor I Inhibitor 0.508 P-glycoprotein inhibitor II Non-inhibitor 0.5946 Renal organic cation transporter Non-inhibitor 0.7845 CYP450 2C9 substrate Non-substrate 0.661 CYP450 2D6 substrate Non-substrate 0.7351 CYP450 3A4 substrate Non-substrate 0.5701 CYP450 1A2 substrate Non-inhibitor 0.719 CYP450 2C9 inhibitor Non-inhibitor 0.7835 CYP450 2D6 inhibitor Non-inhibitor 0.8534 CYP450 2C19 inhibitor Inhibitor 0.6524 CYP450 3A4 inhibitor Inhibitor 0.8781 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5865 Ames test Non AMES toxic 0.6126 Carcinogenicity Non-carcinogens 0.781 Biodegradation Not ready biodegradable 0.7424 Rat acute toxicity 2.3320 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9753 hERG inhibition (predictor II) Inhibitor 0.5805
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-0094000000-9f55f2a394e1709a3c2c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0079000000-58e0814909e5d84612c1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dm-0092000000-a9357d37936c95adb47e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-9042000000-22f2831d2b8cffda2ec8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2091000000-fc8c18f55600ad2f4cdc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-2094000000-37e4fb4d1b1656ae47cd 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]- 182.41725 predictedDeepCCS 1.0 (2019) [M+H]+ 184.77525 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.71632 predictedDeepCCS 1.0 (2019)
Targets
![](/assets/locked/DrugTargets2-1d1d534575da54e734c316d80c9fb35f8210c070dca913c026f8e58660e3e71a.png)
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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