| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284434
Max Phase: Preclinical
Molecular Formula: C26H14ClF8N3O2
Molecular Weight: 587.85
Associated Items:
Representations
Canonical SMILES: Fc1cccc(F)c1-c1ccncc1CN1C(c2ccco2)=NO[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
Standard InChI: InChI=1S/C26H14ClF8N3O2/c27-22-16(9-14(25(30,31)32)10-17(22)26(33,34)35)24-38(23(37-40-24)20-5-2-8-39-20)12-13-11-36-7-6-15(13)21-18(28)3-1-4-19(21)29/h1-11,24H,12H2/t24-/m1/s1
Standard InChI Key: NCOAFQYMHNPHON-XMMPIXPASA-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: 587.85 | Molecular Weight (Monoisotopic): 587.0647 | AlogP: 8.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.66 | CX LogP: 7.55 | CX LogD: 7.55 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -0.84 |
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):