Home > Compound List > Compound details
222036-17-1 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:155769 http://www.chembase.cn/molecule-155769.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
222036-17-1
MDL Number
MFCD03452930
PubChem SID
162249907
24895323
PubChem CID
5353653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G7791 external link Add to cart Please log in.
Data Source Data ID
PubChem 5353653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.19802  H Acceptors
H Donor LogD (pH = 5.5) 2.4400845 
LogD (pH = 7.4) 1.7314569  Log P 2.5106568 
Molar Refractivity 119.9905 cm3 Polarizability 46.149776 Å3
Polar Surface Area 113.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
Apperance
solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... CDC2(983), CDK2(1017) expand Show data source
Empirical Formula (Hill Notation)
C21H15N5O3S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G7791 external link
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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle