| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205214
Max Phase: Preclinical
Molecular Formula: C22H23Cl2N3OS
Molecular Weight: 448.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1CSCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
Standard InChI: InChI=1S/C22H23Cl2N3OS/c23-16-5-8-18(24)15(11-16)12-25-14-29-13-21(25)22(28)27-10-9-26(17-6-7-17)19-3-1-2-4-20(19)27/h1-5,8,11,17,21H,6-7,9-10,12-14H2/t21-/m0/s1
Standard InChI Key: QFJZLEQGGSAPMB-NRFANRHFSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 Activities
Bile acid receptor FXR 6228 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ileal bile acid transporter 415 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Ileal sodium/bile acid cotransporter 19 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: 448.42 | Molecular Weight (Monoisotopic): 447.0939 | AlogP: 4.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.64 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.48 |
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):