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Compound Detail

CHEMBL4176250

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Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176250
Phase Preclinical
Structure Type MOL
InChI Key MKEGUUICMYAQNP-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

565.7
MW (Da)
5.26
ALogP
8
HBA
3
HBD
131.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N5O5S
MW 565.70
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.66

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