| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272181
Max Phase: Preclinical
Molecular Formula: C21H20BrN3O2
Molecular Weight: 426.31
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)n1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C21H20BrN3O2/c1-14-5-3-4-6-17(14)18(15-7-9-16(22)10-8-15)13-20(24-27)19-11-12-21(26)25(2)23-19/h3-12,18,27H,13H2,1-2H3/b24-20-/t18-/m1/s1
Standard InChI Key: PVKZNQOQXXZLDR-FCZGTTMTSA-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: 426.31 | Molecular Weight (Monoisotopic): 425.0739 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 0.57 | CX LogP: 5.21 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.04 |
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):