N-(2-AMINO-7,8-DIMETHYL-BENZO[4,5]IMIDAZO[1,2-A][1,3,5]TRIAZIN-4-YL)-4-CHLORO-2-MERCAPTO-5-METHYL-BENZENESULFONAMIDE

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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 CHHJWCWSVLKSCC-UHFFFAOYSA-N
Smiles Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C
InChI
InChI=1S/C18H17ClN6O2S2/c1-8-4-12-13(5-9(8)2)25-17(21-12)22-16(20)23-18(25)24-29(26,27)15-6-10(3)11(19)7-14(15)28/h4-7,28H,1-3H3,(H3,20,21,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17ClN6O2S2
Molecular Weight 448.95
AlogP 5.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 162.44
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 7410 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 7410 - - -

Cross References

Resources Reference
ChEMBL CHEMBL129147
PubChem 389988
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