| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5179119
Max Phase: Preclinical
Molecular Formula: C22H27N3O5S2
Molecular Weight: 477.61
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cc2ncco2)cc1
Standard InChI: InChI=1S/C22H27N3O5S2/c1-4-5-11-30-22(26)25-32(27,28)21-20(24-19(31-21)13-15(2)3)17-8-6-16(7-9-17)14-18-23-10-12-29-18/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,25,26)
Standard InChI Key: ZFDUUKDPMYPLMD-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 |
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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: 477.61 | Molecular Weight (Monoisotopic): 477.1392 | AlogP: 4.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.39 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.57 | CX Basic pKa: 1.04 | CX LogP: 4.82 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.80 |
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):