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Compound Detail

CHEMBL438521

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C[C@]1(CO)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438521
Phase Preclinical
Structure Type MOL
InChI Key LXWMXTKOJPFGPW-DQMWJTJASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
4.10
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H38O4
MW 402.58
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 3.20

Literature References

PubMed DOI Target Context # Activities
17988093 10.1021/np070024k Bile acid receptor 1
17988093 10.1021/np070024k ADMET 1

Data from ChEMBL 36 via Core Engine