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Compound Detail

CHEMBL491709

SECAUBRYTRIOL
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C=C(CO)[C@@H]1CC[C@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]24C)C[C@]13CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491709
Name SECAUBRYTRIOL
Phase Preclinical
Structure Type MOL
InChI Key NFSDEMPRAKPPFK-HCQHQNCXSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
5.57
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O5
MW 490.73
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.25

Literature References

PubMed DOI Target Context # Activities
17190447 10.1021/np060273t MCF7 1
17190447 10.1021/np060273t MDA-MB-231 1
17190447 10.1021/np060273t PC-3 1
17190447 10.1021/np060273t HeLa 1

Data from ChEMBL 36 via Core Engine