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Compound Detail

CHEMBL4853970

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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC(=O)NCCNCC#N)CC4)cn3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853970
Phase Preclinical
Structure Type MOL
InChI Key KWWHWIHLMLQWQL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

600.7
MW (Da)
2.30
ALogP
12
HBA
3
HBD
161.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40N10O3
MW 600.73
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.38

Literature References

PubMed DOI Target Context # Activities
33857728 10.1016/j.ejmech.2021.113432 NCI-H1299 1
33857728 10.1016/j.ejmech.2021.113432 MDA-MB-231 1
33857728 10.1016/j.ejmech.2021.113432 MDA-MB-453 1
33857728 10.1016/j.ejmech.2021.113432 MCF7 1

Data from ChEMBL 36 via Core Engine