| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266512
Max Phase: Preclinical
Molecular Formula: C30H50
Molecular Weight: 410.73
Associated Items:
Representations
Canonical SMILES: CC[C@@H](CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(C)=CCC[C@]4(C)C3CC[C@@]21C)C(C)C
Standard InChI: InChI=1S/C30H50/c1-8-23(20(2)3)12-11-22(5)26-15-16-27-24-13-14-25-21(4)10-9-18-29(25,6)28(24)17-19-30(26,27)7/h10,20,22-23,25-26,28H,8-9,11-19H2,1-7H3/t22-,23+,25+,26-,28?,29+,30-/m1/s1
Standard InChI Key: GAQUGVZLORDXLZ-AJKGTPLHSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 410.73 | Molecular Weight (Monoisotopic): 410.3913 | AlogP: 9.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.07 | CX LogD: 9.07 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: 3.01 |
References
| 1. Xu Y.. (2016) Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases., 59 (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342] |
Source
Source(1):