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Compound Detail

CHEMBL194921

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O=C(NCCSSc1ccc(F)cc1)/C(Cc1cc(F)cc(F)c1)=N/O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194921
Phase Preclinical
Structure Type MOL
InChI Key CAQHXYSHVXIKAX-CJLVFECKSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.03
ALogP
5
HBA
2
HBD
61.7
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N2O2S2
MW 400.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.34

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
16134928 10.1021/jm050524f Mycothiol S-conjugate amidase 2
16134928 10.1021/jm050524f Bacteria 2

Data from ChEMBL 36 via Core Engine