| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280905
Max Phase: Preclinical
Molecular Formula: C24H14ClF2N3O2
Molecular Weight: 449.84
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(F)ccc1N(C(=O)COc1cccc2cnccc12)c1ccc(F)cc1Cl
Standard InChI: InChI=1S/C24H14ClF2N3O2/c25-20-11-18(27)5-7-22(20)30(21-6-4-17(26)10-16(21)12-28)24(31)14-32-23-3-1-2-15-13-29-9-8-19(15)23/h1-11,13H,14H2
Standard InChI Key: WMTCRPQCPOPFMA-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: 449.84 | Molecular Weight (Monoisotopic): 449.0743 | AlogP: 5.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 4.55 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.52 |
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):