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Compound Detail

CHEMBL320802

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COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320802
Phase Preclinical
Structure Type MOL
InChI Key PKYOHQGXPPVIGD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.28
ALogP
6
HBA
2
HBD
84.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO5S
MW 401.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.94

Literature References

PubMed DOI Target Context # Activities
1956052 10.1021/jm00115a026 Tubulin 4
1956052 10.1021/jm00115a026 J774 2
1956052 10.1021/jm00115a026 P388 2
1956052 10.1021/jm00115a026 J774.2 1
1956052 10.1021/jm00115a026 ADMET 1
1956052 10.1021/jm00115a026 No relevant target 1

Data from ChEMBL 36 via Core Engine