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Compound Detail

CHEMBL5597524

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COC1=CC2[C@@H]3Cc4c(Br)cc(OC)c(OCCCCCCOC(=O)CCCCC(CCSCc5ccccc5)SCc5ccccc5)c4[C@]2(CCN3C)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597524
Phase Preclinical
Structure Type MOL
InChI Key SUEUYENNWXJKJZ-CWQIMVEBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

879.0
MW (Da)
10.74
ALogP
9
HBA
0
HBD
74.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
23
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H60BrNO6S2
MW 879.04
Aromatic Rings 3
Heavy Atoms 57
NP-Likeness 0.55

Literature References

PubMed DOI Target Context # Activities
37939862 10.1016/j.bmcl.2023.129545 HepG2 1
37939862 10.1016/j.bmcl.2023.129545 K562 1
37939862 10.1016/j.bmcl.2023.129545 MCF7 1
37939862 10.1016/j.bmcl.2023.129545 MDA-MB-231 1
37939862 10.1016/j.bmcl.2023.129545 A549 1
37939862 10.1016/j.bmcl.2023.129545 PANC-1 1
37939862 10.1016/j.bmcl.2023.129545 Unchecked 1

Data from ChEMBL 36 via Core Engine