4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide

Identification

Name
4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide
Accession Number
DB02197  (EXPT01717)
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: 366.397
Monoisotopic: 366.089894412
Chemical Formula
C17H14N6O2S
InChI Key
NKORVPQBJCGYEC-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)
IUPAC Name
4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C3C=CC=CN23)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
5288527
PubChem Substance
46504935
ChemSpider
4450680
BindingDB
7657
ChEMBL
CHEMBL73303
HET
HDT
PDB Entries
1oit

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 Solubility0.0248 mg/mLALOGPS
logP2.2ALOGPS
logP1.51ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.67ChemAxon
pKa (Strongest Basic)5.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area115.27 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.83 m3·mol-1ChemAxon
Polarizability36.99 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9076
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.8319
P-glycoprotein inhibitor INon-inhibitor0.8654
P-glycoprotein inhibitor IINon-inhibitor0.5212
Renal organic cation transporterNon-inhibitor0.8281
CYP450 2C9 substrateNon-substrate0.8437
CYP450 2D6 substrateNon-substrate0.8538
CYP450 3A4 substrateNon-substrate0.685
CYP450 1A2 substrateInhibitor0.5891
CYP450 2C9 inhibitorNon-inhibitor0.657
CYP450 2D6 inhibitorNon-inhibitor0.7583
CYP450 2C19 inhibitorNon-inhibitor0.6366
CYP450 3A4 inhibitorNon-inhibitor0.7371
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6566
Ames testNon AMES toxic0.7365
CarcinogenicityNon-carcinogens0.8443
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4077 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9566
hERG inhibition (predictor II)Non-inhibitor0.7485
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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Imidazopyridines / Imidazo[1,2-a]pyridines / Benzenesulfonyl compounds / Aniline and substituted anilines / Aminopyrimidines and derivatives / Pyridines and derivatives / Organosulfonamides / N-substituted imidazoles / Heteroaromatic compounds / Aminosulfonyl compounds
show 5 more
Substituents
Benzenesulfonamide / Imidazopyridine / Imidazo[1,2-a]pyridine / Benzenesulfonyl group / Aniline or substituted anilines / Aminopyrimidine / N-substituted imidazole / Pyridine / Pyrimidine / Organosulfonic acid amide
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aminopyrimidine, sulfonamide, imidazopyridine (CHEBI:43051)

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on December 01, 2017 14:54