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Compound Detail

CHEMBL512535

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CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(/C=N/O)=C2Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512535
Phase Preclinical
Structure Type MOL
InChI Key AEIPRVSMLYGFSI-DJKKODMXSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
4.41
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21ClN2O4S
MW 384.89
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.84

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