berzosertib   Click here for help

GtoPdb Ligand ID: 8003

Synonyms: M6620 | VE 822 | VE-822 | VX-970 | VX970
Compound class: Synthetic organic
Comment: Berzosertib (VE-822) is a potent and selective inhibitor of the serine/threonine kinase ATR [7]. The structure of VE-822 is claimed in patent US20130089626 [6]. VE-822 is under investigated for its potential antineoplastic action [1,3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 132.38
Molecular weight 463.17
XLogP 3.77
No. Lipinski's rules broken 0
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Canonical SMILES CNCc1ccc(cc1)c1noc(c1)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C(C)C
Isomeric SMILES CNCc1ccc(cc1)c1noc(c1)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C(C)C
InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10538 berzosertib
Synonyms Click here for help
M6620 | VE 822 | VE-822 | VX-970 | VX970
Database Links Click here for help
CAS Registry No. 1232416-25-9
GtoPdb PubChem SID 249565683
PubChem CID 59472121
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