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Compound Detail

CHEMBL4858053

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C=CC(=O)NCCCCCCNC(=O)CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858053
Phase Preclinical
Structure Type MOL
InChI Key JSJMQCWOWYVFKX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

671.9
MW (Da)
4.05
ALogP
11
HBA
3
HBD
154.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H49N9O4
MW 671.85
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -1.03

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