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Compound Detail

CHEMBL5436861

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C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](OC(=O)c2ccccc2C(=O)OCCOc2ccc(-c3cc(=S)ss3)cc2)/C=C/C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436861
Phase Preclinical
Structure Type MOL
InChI Key SHMTUNIRCZKHKY-VTIOOTJESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

680.9
MW (Da)
7.58
ALogP
11
HBA
1
HBD
108.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H36O8S3
MW 680.87
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness 0.83

Literature References

PubMed DOI Target Context # Activities
37329677 10.1016/j.bmc.2023.117380 A549 1
37329677 10.1016/j.bmc.2023.117380 DU-145 1
37329677 10.1016/j.bmc.2023.117380 A-375 1
37329677 10.1016/j.bmc.2023.117380 HeLa 1
37329677 10.1016/j.bmc.2023.117380 HepG2 1
37329677 10.1016/j.bmc.2023.117380 MDA-MB-231 1
37329677 10.1016/j.bmc.2023.117380 L02 1

Data from ChEMBL 36 via Core Engine