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Compound Detail

CHEMBL2011393

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COc1cc(Br)cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011393
Phase Preclinical
Structure Type MOL
InChI Key VQJSYFMXNHPXHS-OQFOIZHKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.3
MW (Da)
2.45
ALogP
6
HBA
2
HBD
87.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10BrNO5S2
MW 404.26
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.27

Literature References

PubMed DOI Target Context # Activities
22444877 10.1016/j.bmc.2012.02.052 Unchecked 2

Data from ChEMBL 36 via Core Engine