| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391611
Max Phase: Preclinical
Molecular Formula: C21H19N3O4S
Molecular Weight: 409.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1
Standard InChI: InChI=1S/C21H19N3O4S/c1-14-11-15(2)23-21(20(14)13-22)28-18-6-4-5-16(12-18)24-29(25,26)19-9-7-17(27-3)8-10-19/h4-12,24H,1-3H3
Standard InChI Key: IWXLDWRRKUFTRK-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-dependent insulinotropic receptor 4762 Activities
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: 409.47 | Molecular Weight (Monoisotopic): 409.1096 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 0.19 | CX LogP: 3.68 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.82 |
References
| 1. Zhang JK, Li AR, Yu M, Wang Y, Zhu J, Kayser F, Medina JC, Siegler K, Conn M, Shan B, Grillo MP, Eksterowicz J, Coward P, Liu JJ.. (2013) Discovery and optimization of arylsulfonyl 3-(pyridin-2-yloxy)anilines as novel GPR119 agonists., 23 (12): [PMID:23648181] [10.1016/j.bmcl.2013.04.014] |
Source
Source(1):