| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216682
Max Phase: Preclinical
Molecular Formula: C23H25Cl2N3O2S
Molecular Weight: 478.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1CSCN1Cc1cc(Cl)c(CO)cc1Cl)N1CCN(C2CC2)c2ccccc21
Standard InChI: InChI=1S/C23H25Cl2N3O2S/c24-18-10-16(12-29)19(25)9-15(18)11-26-14-31-13-22(26)23(30)28-8-7-27(17-5-6-17)20-3-1-2-4-21(20)28/h1-4,9-10,17,22,29H,5-8,11-14H2/t22-/m0/s1
Standard InChI Key: KGNNVYXCRJJIPG-QFIPXVFZSA-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 |
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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: 478.45 | Molecular Weight (Monoisotopic): 477.1045 | AlogP: 4.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.56 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -0.95 |
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):