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

Identification

Name
4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
Accession Number
DB08141
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: 349.3353
Monoisotopic: 349.135031223
Chemical Formula
C16H17F2N5O2
InChI Key
KOMNQBZWMCFDTQ-VIFPVBQESA-N
InChI
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
IUPAC Name
4-(2,6-difluorobenzamido)-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
SMILES
[H][[email protected]@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F

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
24864082
PubChem Substance
99444612
ChemSpider
25045839
BindingDB
24650
ChEMBL
CHEMBL1187319
HET
LZD
PDB Entries
2vtt

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 Solubility0.0761 mg/mLALOGPS
logP1.4ALOGPS
logP1.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)9.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.91 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity89.25 m3·mol-1ChemAxon
Polarizability33.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.968
Blood Brain Barrier+0.8516
Caco-2 permeable-0.6546
P-glycoprotein substrateSubstrate0.619
P-glycoprotein inhibitor IInhibitor0.6308
P-glycoprotein inhibitor IINon-inhibitor0.9365
Renal organic cation transporterNon-inhibitor0.7287
CYP450 2C9 substrateNon-substrate0.8893
CYP450 2D6 substrateNon-substrate0.7985
CYP450 3A4 substrateNon-substrate0.5107
CYP450 1A2 substrateNon-inhibitor0.7292
CYP450 2C9 inhibitorNon-inhibitor0.5074
CYP450 2D6 inhibitorNon-inhibitor0.7763
CYP450 2C19 inhibitorNon-inhibitor0.629
CYP450 3A4 inhibitorNon-inhibitor0.8906
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6609
Ames testAMES toxic0.5076
CarcinogenicityNon-carcinogens0.7877
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5602 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.764
hERG inhibition (predictor II)Inhibitor0.8262
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 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
2-halobenzoic acids and derivatives
Alternative Parents
Benzamides / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Benzoyl derivatives / Fluorobenzenes / Piperidines / Aryl fluorides / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds
show 9 more
Substituents
2-halobenzoic acid or derivatives / Benzamide / 2-heteroaryl carboxamide / Pyrazole-5-carboxamide / Benzoyl / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Piperidine
show 24 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