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Compound Detail

CHEMBL5557313

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CN(C)c1ccnc(CNCCSC2(c3ccc(C(F)(F)F)cc3)c3ccccc3C=Cc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557313
Phase Preclinical
Structure Type MOL
InChI Key RAQHIDVKNFEIGD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

545.7
MW (Da)
7.47
ALogP
4
HBA
1
HBD
28.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30F3N3S
MW 545.67
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.62

Literature References

PubMed DOI Target Context # Activities
38484678 10.1016/j.ejmech.2024.116302 Panel NCI-60 (60 carcinoma cell lines) 3
38484678 10.1016/j.ejmech.2024.116302 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine