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Compound Detail

CHEMBL3770257

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Cc1cc(C)nc(SCC(=O)Nc2nnc(Cc3ccc(Br)cc3)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770257
Phase Preclinical
Structure Type MOL
InChI Key MDLCGEGEHRRBPN-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
4.03
ALogP
7
HBA
1
HBD
80.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrN5OS2
MW 450.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.47

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