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Compound Detail

CHEMBL3769476

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CCCc1cc(O)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769476
Phase Preclinical
Structure Type MOL
InChI Key BMJGSEIOAWEOGB-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
5.07
ALogP
7
HBA
2
HBD
88.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O2S2
MW 450.59
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.07

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-1 1
26696402 10.1021/acs.jmedchem.5b01517 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine