| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA216250
Max Phase: Preclinical
Molecular Formula: C24H31N3O4S2
Molecular Weight: 489.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Standard InChI: InChI=1S/C24H31N3O4S2/c1-4-5-12-31-16-23(28)26-33(29,30)24-22(14-21(32-24)13-18(2)3)20-8-6-19(7-9-20)15-27-11-10-25-17-27/h6-11,14,17-18H,4-5,12-13,15-16H2,1-3H3,(H,26,28)
Standard InChI Key: LVOSHIKIHCLWMB-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II type 2 (AT-2) receptor 2549 Activities
Associated Targets(non-human)
Angiotensin II type 2 (AT-2) receptor 803 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: 489.66 | Molecular Weight (Monoisotopic): 489.1756 | AlogP: 4.48 | #Rotatable Bonds: 12 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.43 | CX Basic pKa: 6.51 | CX LogP: 4.11 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.10 |
References
| 1. Wu X, Wan Y, Mahalingam AK, Murugaiah AM, Plouffe B, Botros M, Karlén A, Hallberg M, Gallo-Payet N, Alterman M.. (2006) Selective angiotensin II AT2 receptor agonists: arylbenzylimidazole structure-activity relationships., 49 (24): [PMID:17125268] [10.1021/jm0606185] |
Source
Source(1):