| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA480507
Max Phase: Preclinical
Molecular Formula: C22H28N2O5S
Molecular Weight: 432.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1
Standard InChI: InChI=1S/C22H28N2O5S/c1-4-7-16-29-22(26)23-30(27,28)20-11-9-8-10-19(20)17-12-14-18(15-13-17)21(25)24(5-2)6-3/h8-15H,4-7,16H2,1-3H3,(H,23,26)
Standard InChI Key: GGNLYTMMLGWDCJ-UHFFFAOYSA-N
Associated Targets(non-human)
Type-1A angiotensin II receptor 520 Activities
Type-1 angiotensin II receptor 25 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 432.54 | Molecular Weight (Monoisotopic): 432.1719 | AlogP: 4.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.78 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.92 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.07 |
References
| 1. Wallinder C, Botros M, Rosenström U, Guimond MO, Beaudry H, Nyberg F, Gallo-Payet N, Hallberg A, Alterman M.. (2008) Selective angiotensin II AT2 receptor agonists: Benzamide structure-activity relationships., 16 (14): [PMID:18599297] [10.1016/j.bmc.2008.05.066] |
Source
Source(1):