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Compound Detail

CHEMBL463831

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CC(=O)C1=CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463831
Phase Preclinical
Structure Type MOL
InChI Key LQIDMFHWVLQLON-YPGCQPQLSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.60
ALogP
4
HBA
1
HBD
66.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H26O4
MW 342.44
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 3.54

Literature References

PubMed DOI Target Context # Activities
12027740 10.1021/np0106337 Unchecked 2
12027740 10.1021/np0106337 Quinone oxidoreductase 2
12027740 10.1021/np0106337 ADMET 1

Data from ChEMBL 36 via Core Engine