| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279619
Max Phase: Preclinical
Molecular Formula: C22H17F3N2O2
Molecular Weight: 398.38
Associated Items:
Representations
Canonical SMILES: O=C(c1cccnc1Oc1cccc(C(F)(F)F)c1)N1CCCc2ccccc21
Standard InChI: InChI=1S/C22H17F3N2O2/c23-22(24,25)16-8-3-9-17(14-16)29-20-18(10-4-12-26-20)21(28)27-13-5-7-15-6-1-2-11-19(15)27/h1-4,6,8-12,14H,5,7,13H2
Standard InChI Key: ARQDIVACZSGTEC-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 Activities
Associated Targets(non-human)
G-protein coupled bile acid receptor 1 577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 398.38 | Molecular Weight (Monoisotopic): 398.1242 | AlogP: 5.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.59 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.74 |
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):