4-[6-METHYL-9-(4-NITRO-PHENYL)-8-OXO-7,9-DIHYDRO-8H-4-OXA-1-THIA-3,5,7-TRIAZA-CYCLOPENTA[B]NAPHTHALEN-2-YLAMINO]-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 WOPDOCGELQGYMG-UHFFFAOYSA-N
Smiles CC1=NC2=C(C(c3ccc(cc3)[N+](=O)[O-])c4sc(Nc5ccc(cc5)S(=O)(=O)N)nc4O2)C(=O)N1
InChI
InChI=1S/C21H16N6O6S2/c1-10-23-18(28)16-15(11-2-6-13(7-3-11)27(29)30)17-20(33-19(16)24-10)26-21(34-17)25-12-4-8-14(9-5-12)35(22,31)32/h2-9,15H,1H3,(H,25,26)(H2,22,31,32)(H,23,24,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16N6O6S2
Molecular Weight 512.52
AlogP 2.65
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 218.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 45000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237255
PubChem 76329840
CONTENTS