| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181087
Max Phase: Preclinical
Molecular Formula: C24H27N5O4S3
Molecular Weight: 545.71
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1
Standard InChI: InChI=1S/C24H27N5O4S3/c1-3-5-14-33-24(30)28-36(31,32)23-20(27-19(35-23)6-4-2)18-9-7-17(8-10-18)16-29-13-11-25-21(29)22-26-12-15-34-22/h7-13,15H,3-6,14,16H2,1-2H3,(H,28,30)
Standard InChI Key: SBKSRAKVBCLWTK-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: 545.71 | Molecular Weight (Monoisotopic): 545.1225 | AlogP: 5.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 116.07 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.73 | CX Basic pKa: 4.06 | CX LogP: 5.07 | CX LogD: 4.59 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.29 |
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):