Identification
Name4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
Accession NumberDB08141
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 349.3353
Monoisotopic: 349.135031223
Chemical FormulaC16H17F2N5O2
InChI KeyKOMNQBZWMCFDTQ-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][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct Parent2-halobenzoic acids and derivatives
Alternative ParentsBenzamides / Pyrazole-5-carboxamides / 2-heteroaryl carboxamides / Benzoyl derivatives / Fluorobenzenes / Piperidines / Aryl fluorides / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds
Substituents2-halobenzoic acid or derivatives / Benzamide / 2-heteroaryl carboxamide / Pyrazole-5-carboxamide / Benzoyl / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Piperidine
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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 June 11, 2017 21:14