PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE

Identification

Name
PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
Accession Number
DB04607
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: 461.321
Monoisotopic: 460.016366438
Chemical Formula
C20H14Cl2N4O3S
InChI Key
UQAWGIKJINAKIZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)
IUPAC Name
4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(NC2=CN3C=C(C=CC3=N2)C(=O)C2=C(Cl)C=CC=C2Cl)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
5330608
PubChem Substance
46506780
ChemSpider
4487759
BindingDB
6670
ChEMBL
CHEMBL182260
HET
628
PDB Entries
1ykr

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 Solubility0.000996 mg/mLALOGPS
logP4.57ALOGPS
logP4.07ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)10.75ChemAxon
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.56 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity117.08 m3·mol-1ChemAxon
Polarizability45.42 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-0.5409
Caco-2 permeable-0.5673
P-glycoprotein substrateNon-substrate0.8147
P-glycoprotein inhibitor INon-inhibitor0.8415
P-glycoprotein inhibitor IIInhibitor0.568
Renal organic cation transporterNon-inhibitor0.8289
CYP450 2C9 substrateNon-substrate0.8137
CYP450 2D6 substrateNon-substrate0.8392
CYP450 3A4 substrateNon-substrate0.6564
CYP450 1A2 substrateInhibitor0.5052
CYP450 2C9 inhibitorInhibitor0.6045
CYP450 2D6 inhibitorNon-inhibitor0.8329
CYP450 2C19 inhibitorNon-inhibitor0.5943
CYP450 3A4 inhibitorNon-inhibitor0.6002
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.702
Ames testNon AMES toxic0.8213
CarcinogenicityNon-carcinogens0.7567
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4611 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9398
hERG inhibition (predictor II)Non-inhibitor0.8077
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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Imidazo[1,2-a]pyridines / Imidazopyridines / Pyridinecarboxylic acids and derivatives / Aniline and substituted anilines / Benzoyl derivatives / Dichlorobenzenes / Aryl chlorides / Organosulfonamides
show 13 more
Substituents
Aryl-phenylketone / Benzenesulfonamide / Imidazopyridine / Imidazo[1,2-a]pyridine / Benzenesulfonyl group / Pyridine carboxylic acid or derivatives / 1,3-dichlorobenzene / Benzoyl / Aniline or substituted anilines / Halobenzene
show 32 more
Molecular Framework
Aromatic heteropolycyclic 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 11, 2007 11:48 / Updated on December 01, 2017 15:30