| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214671
Max Phase: Preclinical
Molecular Formula: C27H29N3O5S2
Molecular Weight: 539.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2ccnc2)cc1
Standard InChI: InChI=1S/C27H29N3O5S2/c1-3-4-14-35-27(31)29-37(32,33)26-25(17-24(36-26)16-21-6-5-7-23(15-21)34-2)22-10-8-20(9-11-22)18-30-13-12-28-19-30/h5-13,15,17,19H,3-4,14,16,18H2,1-2H3,(H,29,31)
Standard InChI Key: BECFIRDMFABPHG-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 |
|---|
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: 539.68 | Molecular Weight (Monoisotopic): 539.1549 | AlogP: 5.47 | #Rotatable Bonds: 11 |
| Polar Surface Area: 99.52 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.61 | CX Basic pKa: 6.47 | CX LogP: 4.82 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -1.00 |
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):