| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215354
Max Phase: Preclinical
Molecular Formula: C23H23ClF3N3OS
Molecular Weight: 481.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1CSCN1Cc1cc(Cl)ccc1C(F)(F)F)N1CCN(C2CC2)c2ccccc21
Standard InChI: InChI=1S/C23H23ClF3N3OS/c24-16-5-8-18(23(25,26)27)15(11-16)12-28-14-32-13-21(28)22(31)30-10-9-29(17-6-7-17)19-3-1-2-4-20(19)30/h1-5,8,11,17,21H,6-7,9-10,12-14H2/t21-/m0/s1
Standard InChI Key: MRERQHIEQKJKBV-NRFANRHFSA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 481.97 | Molecular Weight (Monoisotopic): 481.1202 | AlogP: 5.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.66 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.38 |
References
| 1. Chen T, Reich NW, Bell N, Finn PD, Rodriguez D, Kohler J, Kozuka K, He L, Spencer AG, Charmot D, Navre M, Carreras CW, Koo-McCoy S, Tabora J, Caldwell JS, Jacobs JW, Lewis JG.. (2018) Design of Gut-Restricted Thiazolidine Agonists of G Protein-Coupled Bile Acid Receptor 1 (GPBAR1, TGR5)., 61 (17): [PMID:30141927] [10.1021/acs.jmedchem.8b00308] |
Source
Source(1):