N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE
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Identification
- Generic Name
- N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE
- DrugBank Accession Number
- DB08025
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 420.4793
Monoisotopic: 420.196154269 - Chemical Formula
- C24H25FN4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 10 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 bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Bipyridines and oligopyridines
- Direct Parent
- Bipyridines and oligopyridines
- Alternative Parents
- Aniline and substituted anilines / N-arylamides / Aminopyridines and derivatives / Fluorobenzenes / Aryl fluorides / Imidolactams / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Secondary amines show 7 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyridine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Bipyridine show 22 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
- ACGBFWCBVIXTPZ-OQIWPSSASA-N
- InChI
- InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
- IUPAC Name
- (1r,4r)-N-{2'-[(4-fluorophenyl)amino]-[4,4'-bipyridin]-2-yl}-4-methoxycyclohexane-1-carboxamide
- SMILES
- [H][C@@]1(CC[C@@]([H])(CC1)C(=O)NC1=CC(=CC=N1)C1=CC(NC2=CC=C(F)C=C2)=NC=C1)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10364826
- PubChem Substance
- 99444496
- ChemSpider
- 24681915
- BindingDB
- 50178847
- ChEMBL
- CHEMBL203631
- ZINC
- ZINC000100062075
- PDBe Ligand
- JNK
- PDB Entries
- 2exc
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 0.00334 mg/mL ALOGPS logP 4.4 ALOGPS logP 4.56 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 12 Chemaxon pKa (Strongest Basic) 5.85 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 76.14 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 118.7 m3·mol-1 Chemaxon Polarizability 46 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 + 0.9917 Blood Brain Barrier + 0.9852 Caco-2 permeable - 0.5215 P-glycoprotein substrate Non-substrate 0.5385 P-glycoprotein inhibitor I Inhibitor 0.5874 P-glycoprotein inhibitor II Non-inhibitor 0.5673 Renal organic cation transporter Non-inhibitor 0.767 CYP450 2C9 substrate Non-substrate 0.808 CYP450 2D6 substrate Non-substrate 0.7685 CYP450 3A4 substrate Substrate 0.5645 CYP450 1A2 substrate Non-inhibitor 0.581 CYP450 2C9 inhibitor Non-inhibitor 0.6066 CYP450 2D6 inhibitor Non-inhibitor 0.8102 CYP450 2C19 inhibitor Inhibitor 0.6295 CYP450 3A4 inhibitor Non-inhibitor 0.8215 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5789 Ames test Non AMES toxic 0.6498 Carcinogenicity Non-carcinogens 0.9333 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5194 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9696 hERG inhibition (predictor II) Inhibitor 0.6722
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0103900000-4ec39920b27416b4d7f1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0033900000-4541b09c605fab211f4f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0205900000-59f33aebe014bcda5c73 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-4038900000-14676433a26ae27e849a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-2957700000-c648f95f476557a8ac1e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02vm-5169400000-618472616a5a270395f6 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]- 189.7919 predictedDeepCCS 1.0 (2019) [M+H]+ 192.18745 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.09999 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Map kinase kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
- Gene Name
- MAPK10
- Uniprot ID
- P53779
- Uniprot Name
- Mitogen-activated protein kinase 10
- Molecular Weight
- 52585.015 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 21:27 / Updated at June 12, 2020 16:52