4-[({7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 155769
• Molecular Formular: C21H15N5O3S2
• Molecular Mass: 449.5055
• Monoisotopic Mass: 449.06163137
• SMILES: c1ccnc(c1)NS(=O)(=O)c1ccc(cc1)N/C=C/1\c2c(ccc3c2scn3)NC1=O
• Canonical SMILES: O=C1Nc2c(/C/1=C\Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2
• InChI: InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,23H,(H,22,26)(H,25,27)
• InChIKey: GCYXEGSPUDSZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-[({7-oxo-6H-[1,3]thiazolo[5,4-e]indol-8-ylidene}methyl)amino]-N-(pyridin-2-yl)benzenesulfonamide
• Synonyms: 4-{[(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}-N-(2-pyridyl)benzenesulfonamide; GW8510

Database IDs

• CAS Number: 222036-17-1
• MDL Number: MFCD03452930
• PubChem SID: 162249907; 24895323
• PubChem CID: 5353653

CALCULATED PROPERTIES

• Acid pKa: 6.19802
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.4400845
• LogD (pH = 7.4): 1.7314569
• Log P: 2.5106568
• Molar Refractivity: 119.9905 cm^3
• Polarizability: 46.149776 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CDC2(983), CDK2(1017)

Product Information

• Empirical Formula (Hill Notation): C21H15N5O3S2

DETAILS

Sigma Aldrich - G7791

Biochem/physiol Actions
GW8510 is an inhibitor of cyclin kinase 2 (CDK2). It prevents and/or reduces the side effects of chemotherapy (alopecia, plantar-palmar syndrome and mucositis).
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline