Identification

Generic Name
PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
DrugBank Accession Number
DB04607
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 461.321
Monoisotopic: 460.016366438
Chemical Formula
C20H14Cl2N4O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
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Substituents
1,3-dichlorobenzene / Amine / Aminoimidazole / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl-phenylketone / Azacycle
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
5330608
PubChem Substance
46506780
ChemSpider
4487759
BindingDB
6670
ChEMBL
CHEMBL182260
ZINC
ZINC000012504436
PDBe Ligand
628
PDB Entries
1ykr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)4.88Chemaxon
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

Targets

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Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52