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Compound Detail

CHEMBL4451229

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O=C(COc1c(-c2cccs2)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451229
Phase Preclinical
Structure Type MOL
InChI Key ABVALIICLLUZHI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
4.21
ALogP
7
HBA
1
HBD
94.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15NO6S
MW 433.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.88

Literature References

PubMed DOI Target Context # Activities
30594677 10.1016/j.ejmech.2018.12.019 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
30594677 10.1016/j.ejmech.2018.12.019 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine