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Compound Detail

CHEMBL59083

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COC(=O)Oc1cc2c(c(OC(=O)OC)c1OC(=O)OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59083
Phase Preclinical
Structure Type MOL
InChI Key KEOIMFSWGDBZBW-FQEVSTJZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

654.6
MW (Da)
5.20
ALogP
14
HBA
1
HBD
195.9
PSA (Ų)
0.09
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26N2O13S
MW 654.61
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness 0.03

Literature References

PubMed DOI Target Context # Activities
9599244 10.1021/jm980007f CAKI-1 2
9599244 10.1021/jm980007f SK-MEL-2 2
9599244 10.1021/jm980007f DNA topoisomerase II 1
9599244 10.1021/jm980007f DNA topoisomerase 1 1
9599244 10.1021/jm980007f Tubulin 1
9599244 10.1021/jm980007f KB 1
9599244 10.1021/jm980007f A549 1
9599244 10.1021/jm980007f MCF7 1

Data from ChEMBL 36 via Core Engine