4-[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 ZBAUYUZPFBWUTR-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1ccc(Nc2nc3OC4=C(C(c5ccc(cc5)[N+](=O)[O-])c3s2)C(=O)NC=N4)cc1
InChI
InChI=1S/C20H14N6O6S2/c21-34(30,31)13-7-3-11(4-8-13)24-20-25-19-16(33-20)14(10-1-5-12(6-2-10)26(28)29)15-17(27)22-9-23-18(15)32-19/h1-9,14H,(H,24,25)(H2,21,30,31)(H,22,23,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N6O6S2
Molecular Weight 498.49
AlogP 2.57
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 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 18000-36000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237253
PubChem 71466632
CONTENTS