| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA385714
Max Phase: Preclinical
Molecular Formula: C22H29N3O4S3
Molecular Weight: 495.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCS(=O)(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Standard InChI: InChI=1S/C22H29N3O4S3/c1-4-5-12-31(26,27)24-32(28,29)22-21(14-20(30-22)13-17(2)3)19-8-6-18(7-9-19)15-25-11-10-23-16-25/h6-11,14,16-17,24H,4-5,12-13,15H2,1-3H3
Standard InChI Key: NCVDBSQABWZGGA-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: 495.69 | Molecular Weight (Monoisotopic): 495.1320 | AlogP: 4.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 98.13 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.36 | CX Basic pKa: 6.47 | CX LogP: 3.98 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.07 |
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):