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Compound Detail

CHEMBL3764262

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COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764262
Phase Preclinical
Structure Type MOL
InChI Key WIAJBNUCKPWNOB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.54
ALogP
8
HBA
0
HBD
89.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O6S
MW 458.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.54

Literature References

PubMed DOI Target Context # Activities
26774038 10.1016/j.ejmech.2015.12.010 Multidrug resistance-associated protein 1 1
26774038 10.1016/j.ejmech.2015.12.010 ATP-dependent translocase ABCB1 1
26774038 10.1016/j.ejmech.2015.12.010 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine