NAV

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

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
Similar Structures
Weight
Average: 420.4793
Monoisotopic: 420.196154269
Chemical Formula
C24H25FN4O2
Synonyms
Not Available
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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 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

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 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
PubChem Compound
10364826
PubChem Substance
99444496
ChemSpider
24681915
BindingDB
50178847
ChEMBL
CHEMBL203631
ZINC
ZINC000100062075
PDBe Ligand
JNK
PDB Entries
2exc

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 Solubility0.00334 mg/mLALOGPS
logP4.4ALOGPS
logP4.56Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12Chemaxon
pKa (Strongest Basic)5.85Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.14 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity118.7 m3·mol-1Chemaxon
Polarizability46 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/MSsplash10-00di-0103900000-4ec39920b27416b4d7f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0033900000-4541b09c605fab211f4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0205900000-59f33aebe014bcda5c73
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-4038900000-14676433a26ae27e849a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-2957700000-c648f95f476557a8ac1e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02vm-5169400000-618472616a5a270395f6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.7919
predicted
DeepCCS 1.0 (2019)
[M+H]+192.18745
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.09999
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Mitogen-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
  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 21:27 / Updated at June 12, 2020 16:52