| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266085
Max Phase: Preclinical
Molecular Formula: C23H18F6N2O
Molecular Weight: 452.40
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2cccc2C1c1ccccc1
Standard InChI: InChI=1S/C23H18F6N2O/c24-22(25,26)17-12-16(13-18(14-17)23(27,28)29)21(32)31-11-5-10-30-9-4-8-19(30)20(31)15-6-2-1-3-7-15/h1-4,6-9,12-14,20H,5,10-11H2
Standard InChI Key: OLEDVGXMMNXDSS-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 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: 452.40 | Molecular Weight (Monoisotopic): 452.1323 | AlogP: 6.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.26 |
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):