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Compound Detail

CHEMBL1774414

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C/C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774414
Phase Preclinical
Structure Type MOL
InChI Key LGQIDAUSKKGKHE-ZKODPHERSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

544.6
MW (Da)
3.48
ALogP
9
HBA
0
HBD
114.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H40O9
MW 544.64
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 3.27

Literature References

PubMed DOI Target Context # Activities
21381696 10.1021/np100783k NON-PROTEIN TARGET 2
21381696 10.1021/np100783k HL-60 1
21381696 10.1021/np100783k A549 1
21381696 10.1021/np100783k SK-BR-3 1

Data from ChEMBL 36 via Core Engine