| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281305
Max Phase: Preclinical
Molecular Formula: C26H33NO7
Molecular Weight: 471.55
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C26H33NO7/c1-16-4-11-22-25(2,13-12-23(29)26(22,3)15-28)20(16)10-9-19-21(14-33-24(19)30)34-18-7-5-17(6-8-18)27(31)32/h5-9,20-23,28-29H,1,4,10-15H2,2-3H3/b19-9+/t20-,21+,22+,23-,25+,26-/m1/s1
Standard InChI Key: YKRZOZUJNQKHNW-WIQBFJRYSA-N
Associated Targets(Human)
NR1H4 Tclin 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: 471.55 | Molecular Weight (Monoisotopic): 471.2257 | AlogP: 3.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: 1.92 |
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):