| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270240
Max Phase: Preclinical
Molecular Formula: C21H15BrFN3O
Molecular Weight: 424.27
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc(-c2ccc(F)cc2)n1NCc1ccc(Br)cc1
Standard InChI: InChI=1S/C21H15BrFN3O/c22-16-9-5-14(6-10-16)13-24-26-20(15-7-11-17(23)12-8-15)25-19-4-2-1-3-18(19)21(26)27/h1-12,24H,13H2
Standard InChI Key: VKSWZAKLOZVZNH-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
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 424.27 | Molecular Weight (Monoisotopic): 423.0383 | AlogP: 4.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.01 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.33 |
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):