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Compound Detail

CHEMBL3137828

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C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](Cc4ccccc4)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3137828
Phase Preclinical
Structure Type MOL
InChI Key GWNJHRRHANPFDL-CPVCVDNYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.7
MW (Da)
5.95
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H46O4
MW 482.71
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 2.02

Literature References

PubMed DOI Target Context # Activities
12166927 10.1021/jm025529g Bile acid receptor 2
12749886 10.1016/s0960-894x(03)00281-6 Bile acid receptor 1

Data from ChEMBL 36 via Core Engine