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Compound Detail

CHEMBL3582003

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CC/C(C)=C/C(=O)OC(C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/C(C)C(=O)O)O1)C(C)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582003
Phase Preclinical
Structure Type MOL
InChI Key OGFVGXHKWVSOCS-GTOCYKSNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
3.54
ALogP
7
HBA
3
HBD
147.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H40O9
MW 496.60
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 1.74

Literature References

PubMed DOI Target Context # Activities
25946116 10.1021/acs.jnatprod.5b00116 HCT-116 1
25946116 10.1021/acs.jnatprod.5b00116 MCF7 1
25946116 10.1021/acs.jnatprod.5b00116 PC-3 1
25946116 10.1021/acs.jnatprod.5b00116 NON-PROTEIN TARGET 1
25946116 10.1021/acs.jnatprod.5b00116 Sindbis virus 1
25946116 10.1021/acs.jnatprod.5b00116 Semliki Forest virus 1
25946116 10.1021/acs.jnatprod.5b00116 Vero 1

Data from ChEMBL 36 via Core Engine