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Compound Detail

CHEMBL84842

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CCCCCCCCOc1ccc2c(c1)c1c(COC)c(C(=O)OCC)ncc1n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84842
Phase Preclinical
Structure Type MOL
InChI Key IGQFEMRJEXYUPV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.79
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N2O4
MW 426.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.37

Literature References

PubMed DOI Target Context # Activities
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; anion channel 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-1/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-2/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-3/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-5/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-6/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine