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Compound Detail

CHEMBL471998

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COC(C(=O)Nc1ccc(-c2ccc(NC(=O)C(OC)c3ccccc3)c(C)c2)cc1C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471998
Phase Preclinical
Structure Type MOL
InChI Key VFWINVLSIUWXQJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
6.62
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32N2O4
MW 508.62
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.66

Literature References

PubMed DOI Target Context # Activities
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 1 2
18533708 10.1021/jm800054h 11-beta-hydroxysteroid dehydrogenase 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 2 1
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 3 1
18533708 10.1021/jm800054h Aldo-keto reductase family 1 member C3 1

Data from ChEMBL 36 via Core Engine