| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA217208
Max Phase: Preclinical
Molecular Formula: C23H29N3O3S2
Molecular Weight: 459.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Standard InChI: InChI=1S/C23H29N3O3S2/c1-4-5-6-22(27)25-31(28,29)23-21(14-20(30-23)13-17(2)3)19-9-7-18(8-10-19)15-26-12-11-24-16-26/h7-12,14,16-17H,4-6,13,15H2,1-3H3,(H,25,27)
Standard InChI Key: WELAFDZBRULMPT-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: 459.64 | Molecular Weight (Monoisotopic): 459.1650 | AlogP: 4.85 | #Rotatable Bonds: 10 |
| Polar Surface Area: 81.06 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.66 | CX Basic pKa: 6.54 | CX LogP: 4.68 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.97 |
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):