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Compound Detail

CHEMBL2332643

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C[C@@H]1C2=C[C@H]3[C@@H](C[C@@]2(C)CC[C@@H]1O)OC(=O)[C@@H]3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332643
Phase Preclinical
Structure Type MOL
InChI Key YYFKBQHEOQEXAG-BOZOUTQXSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.29
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O3
MW 250.34
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.03

Literature References

PubMed DOI Target Context # Activities
23451797 10.1021/np300742d HT-1080 1
23451797 10.1021/np300742d HepG2 1
23451797 10.1021/np300742d A549 1
24044895 10.1016/j.ejmech.2013.07.018 MCF-10A 1
24044895 10.1016/j.ejmech.2013.07.018 MDA-MB-231 1
24044895 10.1016/j.ejmech.2013.07.018 MCF7 1

Data from ChEMBL 36 via Core Engine