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Compound Detail

CHEMBL420565

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

Basic Information

ChEMBL ID CHEMBL420565
Phase Preclinical
Structure Type MOL
InChI Key BZJLGKCNUIRGRX-TWUUUVDRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.8
MW (Da)
2.76
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClO8
MW 434.83
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.54

Literature References

PubMed DOI Target Context # Activities
33035756 10.1016/j.bmc.2020.115773 DNA topoisomerase 2-alpha 2
1312600 10.1021/jm00083a009 ADMET 1
1312600 10.1021/jm00083a009 DNA topoisomerase II 1
1312600 10.1021/jm00083a009 Nucleic Acid 1
12014968 10.1021/jm0105427 DNA topoisomerase II 1
33035756 10.1016/j.bmc.2020.115773 A549 1
33035756 10.1016/j.bmc.2020.115773 HCT-116 1

Data from ChEMBL 36 via Core Engine