| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270998
Max Phase: Preclinical
Molecular Formula: C20H14ClFN4O
Molecular Weight: 380.81
Associated Items:
Representations
Canonical SMILES: O=c1c2nccnc2nc(-c2ccc(F)cc2)n1CCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H14ClFN4O/c21-15-5-1-13(2-6-15)9-12-26-19(14-3-7-16(22)8-4-14)25-18-17(20(26)27)23-10-11-24-18/h1-8,10-11H,9,12H2
Standard InChI Key: UMGFAQOBZJPMIO-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: 380.81 | Molecular Weight (Monoisotopic): 380.0840 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.44 |
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):