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Compound Detail

CHEMBL4165322

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COc1ccc(N(C)c2cc(C)nc3ccccc23)cc1NC(=O)CN(C)CCC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165322
Phase Preclinical
Structure Type MOL
InChI Key QYLMGIUBPQZEJF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.10
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O2
MW 417.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.55

Literature References

PubMed DOI Target Context # Activities
28763646 10.1016/j.ejmech.2017.07.040 MDA-MB-231 1
28763646 10.1016/j.ejmech.2017.07.040 No relevant target 1

Data from ChEMBL 36 via Core Engine