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Compound Detail

CHEMBL4452471

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COc1cc2cc3n(c2c(OC)c1OC)CCN1C(=O)c2ccccc2N(C)C31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452471
Phase Preclinical
Structure Type MOL
InChI Key MCRBCQRABCUSCX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.27
ALogP
6
HBA
0
HBD
56.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O4
MW 393.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.09

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