| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195051
Max Phase: Preclinical
Molecular Formula: C25H32N4O4S2
Molecular Weight: 516.69
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C2CC2)cc1
Standard InChI: InChI=1S/C25H32N4O4S2/c1-4-5-14-33-25(30)28-35(31,32)24-22(27-21(34-24)15-17(2)3)19-8-6-18(7-9-19)16-29-13-12-26-23(29)20-10-11-20/h6-9,12-13,17,20H,4-5,10-11,14-16H2,1-3H3,(H,28,30)
Standard InChI Key: YWYMVVYXLDZWNY-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II type 2 (AT-2) receptor 2549 Activities
Type-1 angiotensin II receptor 5176 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: | 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: 516.69 | Molecular Weight (Monoisotopic): 516.1865 | AlogP: 5.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.18 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.56 | CX Basic pKa: 6.74 | CX LogP: 4.17 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -0.97 |
References
| 1. Gopalan G, Palo-Nieto C, Petersen NN, Hallberg M, Larhed M.. (2022) Angiotensin II AT2 receptor ligands with phenylthiazole scaffolds., 65 [PMID:35550979] [10.1016/j.bmc.2022.116790] |
Source
Source(1):