SHETA-2

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Synonyms
Status
Molecule Category Free-form
UNII S886C92NJ7

Structure

InChI Key FWWKIYPMUZVMQG-UHFFFAOYSA-N
Smiles CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2S1
InChI
InChI=1S/C20H23N3O2S2/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)22-18(26)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N3O2S2
Molecular Weight 401.56
AlogP 6.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 67.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
- - 600 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - 600 - -

Cross References

Resources Reference
ChEMBL CHEMBL7075
FDA SRS S886C92NJ7
SureChEMBL SCHEMBL13417328
ZINC ZINC000003816655
CONTENTS