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Compound Detail

CHEMBL558424

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Br.CSc1ccc2c(cc1=O)[C@@H](N)CCc1cc(O)c(O)c(O)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558424
Phase Preclinical
Structure Type MOL
InChI Key HTKKDLYOPYNUNQ-MERQFXBCSA-N
Parent Compound CHEMBL1196868
Active Moiety CHEMBL1196868
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.50
ALogP
6
HBA
4
HBD
103.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18BrNO4S
MW 412.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.38

Literature References

PubMed DOI Target Context # Activities
9599244 10.1021/jm980007f KB 2
9599244 10.1021/jm980007f A549 2
9599244 10.1021/jm980007f MCF7 2
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

Data from ChEMBL 36 via Core Engine