2-CHLORO-4-MERCAPTO-N-PHENYL-5-(N-(3-(1-P-TOLYL-1H-1,2,4-TRIAZOL-5-YL)QUINOXALIN-2-YL)SULFAMOYL)BENZAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XHSSOSLCJMARSO-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)n2ncnc2c3nc4ccccc4nc3NS(=O)(=O)c5cc(C(=O)Nc6ccccc6)c(Cl)cc5S
InChI
InChI=1S/C30H22ClN7O3S2/c1-18-11-13-20(14-12-18)38-29(32-17-33-38)27-28(36-24-10-6-5-9-23(24)35-27)37-43(40,41)26-15-21(22(31)16-25(26)42)30(39)34-19-7-3-2-4-8-19/h2-17,42H,1H3,(H,34,39)(H,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22ClN7O3S2
Molecular Weight 628.12
AlogP 6.51
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 178.93
Molecular species ACID
Aromatic Rings 6.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 10000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 10000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297143
PubChem 76324099
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