| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2391614
Max Phase: Preclinical
Molecular Formula: C22H15ClF3N3O3S
Molecular Weight: 493.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(C(F)(F)F)cc(C2CC2)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C22H15ClF3N3O3S/c23-14-6-8-17(9-7-14)33(30,31)29-15-2-1-3-16(10-15)32-21-18(12-27)19(22(24,25)26)11-20(28-21)13-4-5-13/h1-3,6-11,13,29H,4-5H2
Standard InChI Key: FOFKDNXUVNAELV-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Glucose-dependent insulinotropic receptor 4762 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 493.89 | Molecular Weight (Monoisotopic): 493.0475 | AlogP: 6.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 5.59 | CX LogD: 5.43 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.90 |
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):