| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104886
Max Phase: Preclinical
Molecular Formula: C29H32N2O3
Molecular Weight: 456.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc2cc(C(=O)N(CC3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)ccc2c1
Standard InChI: InChI=1S/C29H32N2O3/c1-30-26-15-14-23-18-25(13-12-24(23)19-26)29(33)31(20-22-7-4-3-5-8-22)27-10-6-9-21(17-27)11-16-28(32)34-2/h6,9-19,22,30H,3-5,7-8,20H2,1-2H3/b16-11+
Standard InChI Key: IHIPOZBXKSVPOF-LFIBNONCSA-N
Associated Targets(Human)
Bile acid receptor FXR 6228 Activities
Associated Targets(non-human)
Bile acid receptor 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 456.59 | Molecular Weight (Monoisotopic): 456.2413 | AlogP: 6.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.40 | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.60 |
References
| 1. Wang H, Zhao Z, Zhou J, Guo Y, Wang G, Hao H, Xu X.. (2017) A novel intestinal-restricted FXR agonist., 27 (15): [PMID:28629595] [10.1016/j.bmcl.2017.06.003] |
Source
Source(1):