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Compound Detail

CHEMBL1829023

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C=CCc1ccc(OCC)c(-c2ccc(OCC)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829023
Phase Preclinical
Structure Type MOL
InChI Key ZBAYEOYBEJFJCK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
5.61
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O2
MW 322.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.01

Literature References

PubMed DOI Target Context # Activities
21699169 10.1021/jm200186n GABA-A receptor; GABA-A site (alpha1/beta2 interface) 3
21699169 10.1021/jm200186n No relevant target 1
21853991 10.1021/jm200830u HUVEC 1
21853991 10.1021/jm200830u A549 1
21853991 10.1021/jm200830u HepG2 1
21853991 10.1021/jm200830u NON-PROTEIN TARGET 1
31831382 10.1016/j.bmcl.2019.126849 MCF7 1
31831382 10.1016/j.bmcl.2019.126849 CNE2Z 1
31831382 10.1016/j.bmcl.2019.126849 I10 1

Data from ChEMBL 36 via Core Engine