4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

Identification

Name
4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
Accession Number
DB08136
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: 262.2397
Monoisotopic: 262.086603821
Chemical Formula
C12H11FN4O2
InChI Key
CWQKPKYIMQTGJK-UHFFFAOYSA-N
InChI
InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)
IUPAC Name
4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
SMILES
CC(=O)NC1=CNN=C1C(=O)NC1=CC=C(F)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24864077
PubChem Substance
99444607
ChemSpider
22377573
BindingDB
50113282
ChEMBL
CHEMBL456163
HET
LZ7
PDB Entries
2vtn

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 Solubility0.118 mg/mLALOGPS
logP1.61ALOGPS
logP1.14ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.88 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.99 m3·mol-1ChemAxon
Polarizability24.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9679
Blood Brain Barrier+0.9748
Caco-2 permeable-0.5765
P-glycoprotein substrateNon-substrate0.7862
P-glycoprotein inhibitor INon-inhibitor0.7819
P-glycoprotein inhibitor IINon-inhibitor0.9891
Renal organic cation transporterNon-inhibitor0.9427
CYP450 2C9 substrateNon-substrate0.8471
CYP450 2D6 substrateNon-substrate0.8788
CYP450 3A4 substrateNon-substrate0.6217
CYP450 1A2 substrateInhibitor0.6401
CYP450 2C9 inhibitorNon-inhibitor0.6623
CYP450 2D6 inhibitorNon-inhibitor0.9604
CYP450 2C19 inhibitorNon-inhibitor0.8642
CYP450 3A4 inhibitorNon-inhibitor0.904
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5245
Ames testNon AMES toxic0.5746
CarcinogenicityNon-carcinogens0.7021
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1229 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9704
hERG inhibition (predictor II)Non-inhibitor0.807
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

Taxonomy

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
N-acetylarylamines / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Fluorobenzenes / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds / Acetamides / Secondary carboxylic acid amides / Azacyclic compounds
show 5 more
Substituents
Aromatic anilide / N-acetylarylamine / N-arylamide / Pyrazole-5-carboxamide / 2-heteroaryl carboxamide / Fluorobenzene / Halobenzene / Aryl halide / Aryl fluoride / Azole
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:28 / Updated on December 01, 2017 16:00