| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4216520
Max Phase: Preclinical
Molecular Formula: C23H26Cl2N2O2
Molecular Weight: 433.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)c1ccccc1OC1CCC1
Standard InChI: InChI=1S/C23H26Cl2N2O2/c1-26(20-8-2-3-10-22(20)29-18-6-4-7-18)23(28)21-9-5-13-27(21)15-16-14-17(24)11-12-19(16)25/h2-3,8,10-12,14,18,21H,4-7,9,13,15H2,1H3/t21-/m0/s1
Standard InChI Key: KNJBXNHYOIJODP-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 433.38 | Molecular Weight (Monoisotopic): 432.1371 | AlogP: 5.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.78 | 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: 6.02 | CX LogP: 5.27 | CX LogD: 5.25 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.29 |
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):