N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE

Identification

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Name
N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE
Accession Number
DB08025
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 420.4793
Monoisotopic: 420.196154269
Chemical Formula
C24H25FN4O2
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-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 10Not 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
10364826
PubChem Substance
99444496
ChemSpider
24681915
BindingDB
50178847
ChEMBL
CHEMBL203631
HET
JNK
PDB Entries
2exc

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00334 mg/mLALOGPS
logP4.4ALOGPS
logP4.56ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)5.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area76.14 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity118.7 m3·mol-1ChemAxon
Polarizability46.01 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9917
Blood Brain Barrier+0.9852
Caco-2 permeable-0.5215
P-glycoprotein substrateNon-substrate0.5385
P-glycoprotein inhibitor IInhibitor0.5874
P-glycoprotein inhibitor IINon-inhibitor0.5673
Renal organic cation transporterNon-inhibitor0.767
CYP450 2C9 substrateNon-substrate0.808
CYP450 2D6 substrateNon-substrate0.7685
CYP450 3A4 substrateSubstrate0.5645
CYP450 1A2 substrateNon-inhibitor0.581
CYP450 2C9 inhibitorNon-inhibitor0.6066
CYP450 2D6 inhibitorNon-inhibitor0.8102
CYP450 2C19 inhibitorInhibitor0.6295
CYP450 3A4 inhibitorNon-inhibitor0.8215
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5789
Ames testNon AMES toxic0.6498
CarcinogenicityNon-carcinogens0.9333
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5194 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9696
hERG inhibition (predictor II)Inhibitor0.6722
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

Taxonomy

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
Bipyridine / N-arylamide / Aniline or substituted anilines / Fluorobenzene / Aminopyridine / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Benzenoid
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
  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 15:27 / Updated on December 02, 2019 08:00