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

Identification

Name
4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
Accession Number
DB08142
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
AT 7519 / AT7519
Categories
UNII
X1BF92PW9T
CAS number
Not Available
Weight
Average: 382.244
Monoisotopic: 381.075930227
Chemical Formula
C16H17Cl2N5O2
InChI Key
OVPNQJVDAFNBDN-UHFFFAOYSA-N
InChI
InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
IUPAC Name
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
SMILES
ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1

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
11338033
PubChem Substance
99444613
ChemSpider
9512977
BindingDB
50113281
ChEBI
91326
ChEMBL
CHEMBL445813
HET
LZE
PDB Entries
2vu3

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 Solubility0.0267 mg/mLALOGPS
logP2.23ALOGPS
logP1.67ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.62ChemAxon
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.91 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity98.65 m3·mol-1ChemAxon
Polarizability37.09 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+0.8113
Caco-2 permeable-0.6518
P-glycoprotein substrateSubstrate0.5975
P-glycoprotein inhibitor INon-inhibitor0.5263
P-glycoprotein inhibitor IINon-inhibitor0.9376
Renal organic cation transporterNon-inhibitor0.6963
CYP450 2C9 substrateNon-substrate0.8644
CYP450 2D6 substrateNon-substrate0.8011
CYP450 3A4 substrateSubstrate0.5271
CYP450 1A2 substrateNon-inhibitor0.6983
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.7368
CYP450 2C19 inhibitorInhibitor0.5395
CYP450 3A4 inhibitorNon-inhibitor0.8473
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5906
Ames testNon AMES toxic0.5125
CarcinogenicityNon-carcinogens0.7748
BiodegradationNot ready biodegradable0.997
Rat acute toxicity2.5514 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6526
hERG inhibition (predictor II)Inhibitor0.7705
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 / Dichlorobenzenes / Benzoyl derivatives / Piperidines / Aryl chlorides / Vinylogous halides / Vinylogous amides / Heteroaromatic compounds
show 9 more
Substituents
2-halobenzoic acid or derivatives / Benzamide / 2-heteroaryl carboxamide / 1,3-dichlorobenzene / Benzoyl / Pyrazole-5-carboxamide / Halobenzene / Chlorobenzene / Aryl halide / Aryl chloride
show 25 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