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Compound Detail

CHEMBL113616

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CCCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113616
Phase Preclinical
Structure Type MOL
InChI Key AKUGUCQVEDUJPD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
7.47
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34O4
MW 422.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.35

Literature References

PubMed DOI Target Context # Activities
11563931 10.1021/jm0101390 Aldehyde dehydrogenase, mitochondrial 1
11563931 10.1021/jm0101390 Monoamine oxidase 1
18613661 10.1021/jm800488j Unchecked 1

Data from ChEMBL 36 via Core Engine