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Compound Detail

CHEMBL472417

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C[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc(Br)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472417
Phase Preclinical
Structure Type MOL
InChI Key IHVLVDCCFBGAQA-MJBXVCDLSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
3.63
ALogP
4
HBA
1
HBD
53.2
PSA (Ų)
0.85
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 C14H16BrNO2S
MW 342.26
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.69

Literature References

PubMed DOI Target Context # Activities
18835505 10.1016/j.ejmech.2008.08.008 Prostaglandin G/H synthase 2 3
18835505 10.1016/j.ejmech.2008.08.008 Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine