ATM/ATR kinase inhibitor   Click here for help

GtoPdb Ligand ID: 5929

Synonyms: CGK733
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 128.39
Molecular weight 554.01
XLogP 6.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES S=C(NC(C(Cl)(Cl)Cl)NC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(c(c1)[N+](=O)[O-])F
Isomeric SMILES S=C(NC(C(Cl)(Cl)Cl)NC(=O)C(c1ccccc1)c1ccccc1)Nc1ccc(c(c1)[N+](=O)[O-])F
InChI InChI=1S/C23H18Cl3FN4O3S/c24-23(25,26)21(30-22(35)28-16-11-12-17(27)18(13-16)31(33)34)29-20(32)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,29,32)(H2,28,30,35)
InChI Key HLCDNLNLQNYZTK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2,2-diphenyl-N-(2,2,2-trichloro-1-{[(4-fluoro-3-nitrophenyl)carbamothioyl]amino}ethyl)acetamide
Synonyms Click here for help
CGK733
Database Links Click here for help
CAS Registry No. 905973-89-9
ChEMBL Ligand CHEMBL1221601
GtoPdb PubChem SID 178102552
PubChem CID 6605258
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Tocris
CGK 733
Cat. No. 2639