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Compound Detail

CHEMBL4167724

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O=C(CSc1nnc2ccccn12)Nc1cccc(COc2ccc(NC(=O)c3cccs3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167724
Phase Preclinical
Structure Type MOL
InChI Key HLUMKHCVKXZYEQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
5.35
ALogP
8
HBA
2
HBD
97.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N5O3S2
MW 515.62
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -2.66

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