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Compound Detail

CHEMBL3771167

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NC(=O)c1ccc[n+](CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771167
Phase Preclinical
Structure Type MOL
InChI Key ZCDHNZXLBVVZRM-UHFFFAOYSA-N
Parent Compound CHEMBL3771377
Active Moiety CHEMBL3771377
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
2.91
ALogP
4
HBA
2
HBD
89.0
PSA (Ų)
0.49
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 C22H19ClN4O2S
MW 438.94
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.43

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