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Compound Detail

CHEMBL333172

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O=C(O)CC(O)(CSCCCCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333172
Phase Preclinical
Structure Type MOL
InChI Key UYKQRGWJWWBDAJ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
5.29
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28Cl2O5S
MW 451.41
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.15

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
8784456 10.1021/jm960167w ATP-citrate synthase 1

Data from ChEMBL 36 via Core Engine