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Compound Detail

CHEMBL81746

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CN(C(=O)c1ccsc1)[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81746
Phase Preclinical
Structure Type MOL
InChI Key APXAGSBZYQBFHZ-VGWCBABISA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.6
MW (Da)
5.07
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31NO3S
MW 389.56
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.47

Literature References

PubMed DOI Target Context # Activities
12773048 10.1021/jm0205189 Prostaglandin D2 receptor 2

Data from ChEMBL 36 via Core Engine