S-3304

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Synonyms
Status
Molecule Category Free-form
UNII BK459F050X
EPA CompTox DTXSID20174292

Structure

InChI Key YWCLDDLVLSQGSZ-JOCHJYFZSA-N
Smiles Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChI
InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N2O4S2
Molecular Weight 464.57
AlogP 3.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 99.26
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 1.7-23 - - -

Cross References

Resources Reference
ChEMBL CHEMBL297792
DrugBank DB12149
FDA SRS BK459F050X
PubChem 10718956
SureChEMBL SCHEMBL2380826
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