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Compound Detail

CHEMBL58428

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CSc1ccc2c(cc1=O)[C@@H](NC(=O)C13CC4CC(CC(C4)C1)C3)CCc1cc(O)c(O)c(O)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58428
Phase Preclinical
Structure Type MOL
InChI Key PEKIAJGFWDEKHT-XVWUWYCTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.87
ALogP
6
HBA
4
HBD
106.9
PSA (Ų)
0.36
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 C28H31NO5S
MW 493.63
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.51

Literature References

PubMed DOI Target Context # Activities
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