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Compound Detail

CHEMBL203154

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CC1=C(O)C(C)(Cc2ccc([N+](=O)[O-])cc2)SC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203154
Phase Preclinical
Structure Type MOL
InChI Key PMDBCMLALRAAKG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.00
ALogP
5
HBA
1
HBD
80.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO4S
MW 279.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.07

Literature References

PubMed DOI Target Context # Activities
16392800 10.1021/jm050825p Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III 2
16392800 10.1021/jm050825p Escherichia coli 1
16392800 10.1021/jm050825p Mycobacterium tuberculosis 1
16392800 10.1021/jm050825p 3-oxoacyl-[acyl-carrier-protein] synthase 1 1
16392800 10.1021/jm050825p 3-oxoacyl-[acyl-carrier-protein] synthase 3 1
16392800 10.1021/jm050825p 3-oxoacyl-[acyl-carrier-protein] synthase 2 1

Data from ChEMBL 36 via Core Engine