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Compound Detail

CHEMBL4454438

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CC(C)n1cnc2c(NCc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCN(C)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454438
Phase Preclinical
Structure Type MOL
InChI Key XBWLKGCAPZWTFV-CMDGGOBGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
2.29
ALogP
9
HBA
3
HBD
111.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N8O2
MW 450.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.92

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