CTS-1027

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Synonyms
Status
Molecule Category Free-form
UNII 2QD3F58224
EPA CompTox DTXSID90172907

Structure

InChI Key ROSNVSQTEGHUKU-UHFFFAOYSA-N
Smiles O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChI
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20ClNO6S
Molecular Weight 425.89
AlogP 3.21
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 101.93
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 0.01-800 - 0.22-590 -4.7-102.3
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M12B subfamily
- 14-440 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 30 - - -4.7-102.3
Homo sapiens
- 0.01-210 - 0.22-590 -
Oryctolagus cuniculus
- - - - 7.9
Rattus norvegicus
- - - - 20-99

Cross References

Resources Reference
ChEMBL CHEMBL440498
DrugBank DB08490
FDA SRS 2QD3F58224
PDB RS1
PubChem 3342298
SureChEMBL SCHEMBL2381112
ZINC ZINC000001488366
CONTENTS