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Compound Detail

CHEMBL170852

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@H]23)OCO4)c(Cl)c(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170852
Phase Preclinical
Structure Type MOL
InChI Key QJEKOSVNAAJODP-WLZNGNGHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

554.9
MW (Da)
4.79
ALogP
10
HBA
2
HBD
138.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23ClN2O9
MW 554.94
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.70

Literature References

PubMed DOI Target Context # Activities
1312600 10.1021/jm00083a009 ADMET 1
1312600 10.1021/jm00083a009 DNA topoisomerase II 1
1312600 10.1021/jm00083a009 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine