| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA384462
Max Phase: Preclinical
Molecular Formula: C24H32N4O3S2
Molecular Weight: 488.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(C)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Standard InChI: InChI=1S/C24H32N4O3S2/c1-5-6-12-27(4)24(29)26-33(30,31)23-22(15-21(32-23)14-18(2)3)20-9-7-19(8-10-20)16-28-13-11-25-17-28/h7-11,13,15,17-18H,5-6,12,14,16H2,1-4H3,(H,26,29)
Standard InChI Key: SKCSOCOANFPLDY-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: 488.68 | Molecular Weight (Monoisotopic): 488.1916 | AlogP: 4.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.30 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.70 | CX Basic pKa: 6.55 | CX LogP: 4.55 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.26 |
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):