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Compound Detail

CHEMBL55694

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COc1ccc(-c2cc(C#N)c(OC)nc2-c2ccc(N(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55694
Phase Preclinical
Structure Type MOL
InChI Key AYNPWYKDGMIBKJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
4.37
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.68
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 C22H21N3O2
MW 359.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.99

Literature References

PubMed DOI Target Context # Activities
11960500 10.1021/jm0110789 GABA-A receptor; alpha-1/beta-3/gamma-2 1
11960500 10.1021/jm0110789 GABA-A receptor; alpha-2/beta-3/gamma-2 1
11960500 10.1021/jm0110789 GABA-A receptor; alpha-3/beta-3/gamma-2 1
11960500 10.1021/jm0110789 GABA-A receptor; alpha-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine