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Compound Detail

CHEMBL518045

SUMATROL
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C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518045
Name SUMATROL
Phase Preclinical
Structure Type MOL
InChI Key ZPEHYKMRUBEPSQ-XMCHAPAWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.41
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H22O7
MW 410.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 2.22

Literature References

PubMed DOI Target Context # Activities
14510590 10.1021/np0302100 Unchecked 2
14510590 10.1021/np0302100 Quinone oxidoreductase 1
14510590 10.1021/np0302100 ADMET 1

Data from ChEMBL 36 via Core Engine