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Compound Detail

CHEMBL385802

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O=C(O)CSCC(=O)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385802
Phase Preclinical
Structure Type MOL
InChI Key JTSUAIPIJIOQID-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
2.72
ALogP
5
HBA
1
HBD
73.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N3O3S
MW 413.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.59

Literature References

PubMed DOI Target Context # Activities
15566299 10.1021/jm049933m NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine