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Compound Detail

CHEMBL164731

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COc1ccc2c(c1)CC(C(CN)CC(=O)O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164731
Phase Preclinical
Structure Type MOL
InChI Key LMEJRHCAEVMNNW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
1.05
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.82
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 C13H17NO4
MW 251.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.89

Literature References

PubMed DOI Target Context # Activities
3031294 10.1021/jm00387a031 GABA-A receptor; anion channel 1
3031294 10.1021/jm00387a031 GABA B receptor 1

Data from ChEMBL 36 via Core Engine