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Compound Detail

CHEMBL4760194

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COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c4ccc(O)cc4c(=O)c23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760194
Phase Preclinical
Structure Type MOL
InChI Key XBABDEKGVOCHRQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.06
ALogP
7
HBA
3
HBD
126.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O6
MW 407.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.46

Literature References

PubMed DOI Target Context # Activities
33191085 10.1016/j.bmc.2020.115868 DNA topoisomerase 2-alpha 1
33191085 10.1016/j.bmc.2020.115868 HeLa 1
33191085 10.1016/j.bmc.2020.115868 HCT-116 1
33191085 10.1016/j.bmc.2020.115868 SW480 1

Data from ChEMBL 36 via Core Engine