| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA481088
Max Phase: Preclinical
Molecular Formula: C22H30N2O5S2
Molecular Weight: 466.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)C)cc1
Standard InChI: InChI=1S/C22H30N2O5S2/c1-6-7-12-29-22(26)23-31(27,28)21-19(14-18(30-21)13-15(2)3)16-8-10-17(11-9-16)20(25)24(4)5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,23,26)
Standard InChI Key: RRXKWVYSGQFGND-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 |
|---|
Properties
| Molecular Weight: 466.63 | Molecular Weight (Monoisotopic): 466.1596 | AlogP: 4.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.78 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.61 | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.79 |
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):