NAV

{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

Identification

Generic Name
{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
DrugBank Accession Number
DB08138
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
3D
Similar Structures
Weight
Average: 360.29
Monoisotopic: 360.083410231
Chemical Formula
C17H11F3N4O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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
Adverseeffects
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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 aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
2-halobenzoic acids and derivatives / Benzamides / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds
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Substituents
2-halobenzoic acid or derivatives / 2-heteroaryl carboxamide / Aromatic anilide / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzamide / Benzoic acid or derivatives
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BDRDBXXWQDFXEC-UHFFFAOYSA-N
InChI
InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
IUPAC Name
4-(2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
SMILES
FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1

References

General References
Not Available
PubChem Compound
24864079
PubChem Substance
99444609
ChemSpider
22377575
BindingDB
24644
ChEMBL
CHEMBL518383
ZINC
ZINC000016052859
PDBe Ligand
LZ9
PDB Entries
2vtp / 4y72 / 5hq0

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 Solubility0.00435 mg/mLALOGPS
logP3.01ALOGPS
logP3.28ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.22ChemAxon
pKa (Strongest Basic)-0.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.88 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.09 m3·mol-1ChemAxon
Polarizability31.06 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9539
Blood Brain Barrier+0.9789
Caco-2 permeable-0.5964
P-glycoprotein substrateNon-substrate0.7993
P-glycoprotein inhibitor INon-inhibitor0.6558
P-glycoprotein inhibitor IINon-inhibitor0.9714
Renal organic cation transporterNon-inhibitor0.9115
CYP450 2C9 substrateNon-substrate0.8629
CYP450 2D6 substrateNon-substrate0.8694
CYP450 3A4 substrateNon-substrate0.6153
CYP450 1A2 substrateInhibitor0.6197
CYP450 2C9 inhibitorInhibitor0.5412
CYP450 2D6 inhibitorNon-inhibitor0.9111
CYP450 2C19 inhibitorNon-inhibitor0.7507
CYP450 3A4 inhibitorNon-inhibitor0.7689
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8033
Ames testNon AMES toxic0.6674
CarcinogenicityNon-carcinogens0.6908
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1716 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9757
hERG inhibition (predictor II)Non-inhibitor0.6595
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Targets

Drugtargets2
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Details1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 21:28 / Updated at June 12, 2020 16:52