| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA521093
Max Phase: Preclinical
Molecular Formula: C24H34N2O5S2
Molecular Weight: 494.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1
Standard InChI: InChI=1S/C24H34N2O5S2/c1-6-9-14-31-24(28)25-33(29,30)23-21(16-20(32-23)15-17(4)5)18-10-12-19(13-11-18)22(27)26(7-2)8-3/h10-13,16-17H,6-9,14-15H2,1-5H3,(H,25,28)
Standard InChI Key: JJQRMSDHRZJVFV-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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NG108-15 132 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: 494.68 | Molecular Weight (Monoisotopic): 494.1909 | AlogP: 5.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 92.78 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.61 | CX Basic pKa: | CX LogP: 5.94 | CX LogD: 5.00 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.86 |
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):