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Compound Detail

CHEMBL180919

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CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)ON)n2Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180919
Phase Preclinical
Structure Type MOL
InChI Key PGNZPYPCUITGPO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

487.1
MW (Da)
7.34
ALogP
5
HBA
1
HBD
57.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35ClN2O2S
MW 487.11
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.39

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