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Compound Detail

CHEMBL5085319

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COc1cc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085319
Phase Preclinical
Structure Type MOL
InChI Key CNKZHOHYKWCGTD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
6.15
ALogP
6
HBA
2
HBD
77.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O4
MW 455.51
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.31

Literature References

PubMed DOI Target Context # Activities
35084853 10.1021/acs.jmedchem.1c02159 MCF7 1
35084853 10.1021/acs.jmedchem.1c02159 HeLa 1
35084853 10.1021/acs.jmedchem.1c02159 Raji 1
35084853 10.1021/acs.jmedchem.1c02159 NCI-H460 1
35084853 10.1021/acs.jmedchem.1c02159 A2780S 1

Data from ChEMBL 36 via Core Engine