| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA215159
Max Phase: Preclinical
Molecular Formula: C22H27N3O4S2
Molecular Weight: 461.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OC(C)C)s1
Standard InChI: InChI=1S/C22H27N3O4S2/c1-15(2)11-19-12-20(21(30-19)31(27,28)24-22(26)29-16(3)4)18-7-5-17(6-8-18)13-25-10-9-23-14-25/h5-10,12,14-16H,11,13H2,1-4H3,(H,24,26)
Standard InChI Key: LIBZHQJJLOPSQZ-UHFFFAOYSA-N
Associated Targets(Human)
AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)
Associated Targets(non-human)
Agtr2 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: 461.61 | Molecular Weight (Monoisotopic): 461.1443 | AlogP: 4.68 | #Rotatable Bonds: 8 |
| 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: 4.60 | CX Basic pKa: 6.47 | CX LogP: 4.03 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.05 |
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):