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Compound Detail

CHEMBL4172158

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CC(C)n1cnc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cccs4)cc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172158
Phase Preclinical
Structure Type MOL
InChI Key TXMGCIFOUKBWMM-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
5.48
ALogP
8
HBA
2
HBD
98.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O3S2
MW 507.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.18

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacetylase sirtuin-2 2

Data from ChEMBL 36 via Core Engine