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Compound Detail

CHEMBL571649

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C=C(C)[C@@H]1CC[C@]2(NC(=O)NCCOCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571649
Phase Preclinical
Structure Type MOL
InChI Key IPNQVIIFHGRGNR-SBIVBMLESA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

558.9
MW (Da)
6.07
ALogP
4
HBA
4
HBD
90.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H58N2O4
MW 558.85
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 1.83

Activity Summary

EC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
19911773 10.1021/jm900872z G-protein coupled bile acid receptor 1 2
19911773 10.1021/jm900872z Bile acid receptor 1

Data from ChEMBL 36 via Core Engine