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Compound Detail

CHEMBL4554150

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CCCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554150
Phase Preclinical
Structure Type MOL
InChI Key ZOTUVFASVBZNOR-BQYQJAHWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
2.59
ALogP
9
HBA
3
HBD
117.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N7O3
MW 451.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.12

Literature References

PubMed DOI Target Context # Activities
31272794 10.1016/j.bmcl.2019.06.059 Histone deacetylase 1 3
31272794 10.1016/j.bmcl.2019.06.059 CDK2/Cyclin A2 3

Data from ChEMBL 36 via Core Engine