| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280567
Max Phase: Preclinical
Molecular Formula: C21H16Cl2N2O2
Molecular Weight: 399.28
Associated Items:
Representations
Canonical SMILES: O=C(c1ccncc1Oc1cc(Cl)ccc1Cl)N1CCCc2ccccc21
Standard InChI: InChI=1S/C21H16Cl2N2O2/c22-15-7-8-17(23)19(12-15)27-20-13-24-10-9-16(20)21(26)25-11-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-10,12-13H,3,5,11H2
Standard InChI Key: GQSRSLXBHPLMPS-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: 399.28 | Molecular Weight (Monoisotopic): 398.0589 | AlogP: 5.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.00 | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.56 |
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):