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Compound Detail

CHEMBL331622

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CN(CCCCSCC(O)(CC(=O)O)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331622
Phase Preclinical
Structure Type MOL
InChI Key XYSQTGPOHZRMFD-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
2.42
ALogP
6
HBA
3
HBD
132.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21Cl2NO7S2
MW 474.38
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.98

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