| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214525
Max Phase: Preclinical
Molecular Formula: C23H27N3O4S
Molecular Weight: 441.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(S(=O)(=O)NC(=O)OCC)c(-c2ccc(Cn3ccnc3)cc2)c1
Standard InChI: InChI=1S/C23H27N3O4S/c1-3-5-6-18-9-12-22(31(28,29)25-23(27)30-4-2)21(15-18)20-10-7-19(8-11-20)16-26-14-13-24-17-26/h7-15,17H,3-6,16H2,1-2H3,(H,25,27)
Standard InChI Key: HSUCPDJVRZPITM-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: 441.55 | Molecular Weight (Monoisotopic): 441.1722 | AlogP: 4.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.93 | CX Basic pKa: 6.47 | CX LogP: 3.40 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | 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):