N-(6-CYANO-7-(4-NITROPHENYL)-2-(4-SULFAMOYLPHENYLAMINO)-7H-PYRANO[2,3-D]THIAZOL-5-YL)-3-OXOBUTANAMIDE

/static/temp/default.svg Search structure
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 ZWJUNYZPTZKSKW-UHFFFAOYSA-N
Smiles CC(=O)CC(=O)NC1=C(C#N)C(c2ccc(cc2)[N+](=O)[O-])c3sc(Nc4ccc(cc4)S(=O)(=O)N)nc3O1
InChI
InChI=1S/C23H18N6O7S2/c1-12(30)10-18(31)27-21-17(11-24)19(13-2-6-15(7-3-13)29(32)33)20-22(36-21)28-23(37-20)26-14-4-8-16(9-5-14)38(25,34)35/h2-9,19H,10H2,1H3,(H,26,28)(H,27,31)(H2,25,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18N6O7S2
Molecular Weight 554.56
AlogP 2.56
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 246.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 37000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237261
PubChem 76333491
CONTENTS