| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA386671
Max Phase: Preclinical
Molecular Formula: C23H29N3O4S2
Molecular Weight: 475.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OC(C)(C)C)s1
Standard InChI: InChI=1S/C23H29N3O4S2/c1-16(2)12-19-13-20(18-8-6-17(7-9-18)14-26-11-10-24-15-26)21(31-19)32(28,29)25-22(27)30-23(3,4)5/h6-11,13,15-16H,12,14H2,1-5H3,(H,25,27)
Standard InChI Key: QLRSKAAYDHYZTC-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: 475.64 | Molecular Weight (Monoisotopic): 475.1599 | AlogP: 5.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.60 | CX Basic pKa: 6.47 | CX LogP: 4.31 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.04 |
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):