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Compound Detail

CHEMBL3358042

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C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)O[C@]1(C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]2[C@@](C)(O)CC[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358042
Phase Preclinical
Structure Type MOL
InChI Key NPYSLKUBVYCYJW-IZOHJGOPSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.8
MW (Da)
4.92
ALogP
5
HBA
4
HBD
90.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H50O5
MW 514.75
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.41

Literature References

PubMed DOI Target Context # Activities
25333853 10.1021/np500605v Peroxisome proliferator-activated receptor gamma 1
25333853 10.1021/np500605v RAW264.7 1

Data from ChEMBL 36 via Core Engine