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Compound Detail

CHEMBL4586546

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COc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(Br)ccc3N(C)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586546
Phase Preclinical
Structure Type MOL
InChI Key OXENKJYUTVNMFU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
4.02
ALogP
4
HBA
0
HBD
37.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18BrN3O2
MW 412.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.62

Literature References

PubMed DOI Target Context # Activities
31880942 10.1021/acs.jmedchem.9b01626 HCT-116 1
31880942 10.1021/acs.jmedchem.9b01626 MDA-MB-435 1
31880942 10.1021/acs.jmedchem.9b01626 A549 1

Data from ChEMBL 36 via Core Engine