N-(5-METHYLISOXAZOL-3-YL)-4-(3-OTOLYLTHIOUREIDO) 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 GXZWQEFIAGYAPU-UHFFFAOYSA-N
Smiles Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3C)cc2)c1
InChI
InChI=1S/C18H18N4O3S2/c1-12-5-3-4-6-16(12)20-18(26)19-14-7-9-15(10-8-14)27(23,24)22-17-11-13(2)25-21-17/h3-11H,1-2H3,(H,21,22)(H2,19,20,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N4O3S2
Molecular Weight 402.49
AlogP 4.48
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 136.72
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 600 116500 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 600 116500 - -
Simian immunodeficiency virus
6200 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL522094
PubChem 44582804
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