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Compound Detail

CHEMBL181390

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CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181390
Phase Preclinical
Structure Type MOL
InChI Key RYIOXZWYRPKVLU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.6
MW (Da)
5.85
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.68
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31NO2S
MW 361.55
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.02

Literature References

PubMed DOI Target Context # Activities
15953724 10.1016/j.bmcl.2005.05.027 Prostaglandin E synthase 2 1

Data from ChEMBL 36 via Core Engine