| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270816
Max Phase: Preclinical
Molecular Formula: C25H21ClN4O3
Molecular Weight: 460.92
Associated Items:
Representations
Canonical SMILES: Cc1noc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
Standard InChI: InChI=1S/C25H21ClN4O3/c1-15-17-12-24(19(26)13-23(17)33-28-15)32-22-8-9-27-14-18(22)25(31)30-11-10-29(16-6-7-16)20-4-2-3-5-21(20)30/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3
Standard InChI Key: JKGOJCRRHLDVIG-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: 460.92 | Molecular Weight (Monoisotopic): 460.1302 | AlogP: 5.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.27 |
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):