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Compound Detail

CHEMBL195691

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCOS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195691
Phase Preclinical
Structure Type MOL
InChI Key AOQFYWYYSOZRIJ-SREVYHEPSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.25
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O8S
MW 438.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.03

Literature References

PubMed DOI Target Context # Activities
15943482 10.1021/jm0205797 P388 1
15943482 10.1021/jm0205797 BXPC-3 1
15943482 10.1021/jm0205797 SK-N-SH 1
15943482 10.1021/jm0205797 SW-1736 1
15943482 10.1021/jm0205797 NCI-H460 1
15943482 10.1021/jm0205797 DU-145 1
15943482 10.1021/jm0205797 FaDu 1
15943482 10.1021/jm0205797 Tubulin beta-1 chain 1

Data from ChEMBL 36 via Core Engine