| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA216688
Max Phase: Preclinical
Molecular Formula: C22H27N3O4S2
Molecular Weight: 461.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CCC)cc1-c1ccc(Cn2ccnc2)cc1
Standard InChI: InChI=1S/C22H27N3O4S2/c1-3-5-13-29-22(26)24-31(27,28)21-20(14-19(30-21)6-4-2)18-9-7-17(8-10-18)15-25-12-11-23-16-25/h7-12,14,16H,3-6,13,15H2,1-2H3,(H,24,26)
Standard InChI Key: JFXIPXKPXNHKHR-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 |
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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 |
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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: 461.61 | Molecular Weight (Monoisotopic): 461.1443 | AlogP: 4.83 | #Rotatable Bonds: 10 |
| 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: 4.61 | CX Basic pKa: 6.47 | CX LogP: 4.29 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.06 |
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):