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Compound Detail

CHEMBL475582

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CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc([N+](=O)[O-])cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475582
Phase Preclinical
Structure Type MOL
InChI Key MPTDFBGZBJDDLK-ZNMIVQPWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.32
ALogP
5
HBA
1
HBD
72.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21NO4S
MW 311.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.14

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