| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA217673
Max Phase: Preclinical
Molecular Formula: C25H31N3O4S
Molecular Weight: 469.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
Standard InChI: InChI=1S/C25H31N3O4S/c1-4-5-14-32-25(29)27-33(30,31)24-11-8-21(15-19(2)3)16-23(24)22-9-6-20(7-10-22)17-28-13-12-26-18-28/h6-13,16,18-19H,4-5,14-15,17H2,1-3H3,(H,27,29)
Standard InChI Key: IEKPELSFCDOQBA-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)
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Agtr1 Type-1A angiotensin II receptor (520 Activities)
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AGTR1 Type-1 angiotensin II receptor (25 Activities)
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NG108-15 (132 Activities)
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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: 469.61 | Molecular Weight (Monoisotopic): 469.2035 | AlogP: 5.01 | #Rotatable Bonds: 10 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.93 | CX Basic pKa: 6.47 | CX LogP: 4.21 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.87 |
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] |
| 2. 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] |
| 3. Wallinder C, Sköld C, Botros M, Guimond MO, Hallberg M, Gallo-Payet N, Karlén A, Alterman M.. (2015) Interconversion of Functional Activity by Minor Structural Alterations in Nonpeptide AT2 Receptor Ligands., 6 (2): [PMID:25699147] [10.1021/ml500427r] |
| 4. Sallander J, Wallinder C, Hallberg A, Åqvist J, Gutiérrez-de-Terán H.. (2016) Structural determinants of subtype selectivity and functional activity of angiotensin II receptors., 26 (4): [PMID:26810314] [10.1016/j.bmcl.2015.10.084] |
| 5. Dosa PI, Amin EA.. (2016) Tactical Approaches to Interconverting GPCR Agonists and Antagonists., 59 (3): [PMID:26390077] [10.1021/acs.jmedchem.5b00982] |
Source
Source(1):