| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5192639
Max Phase: Preclinical
Molecular Formula: C22H28N4O4S2
Molecular Weight: 476.62
Associated Items:
Representations
Canonical SMILES: CCCc1nc(-c2ccc(Cn3ccnc3C(C)(C)C)cc2)c(S(=O)(=O)NC(=O)OC)s1
Standard InChI: InChI=1S/C22H28N4O4S2/c1-6-7-17-24-18(19(31-17)32(28,29)25-21(27)30-5)16-10-8-15(9-11-16)14-26-13-12-23-20(26)22(2,3)4/h8-13H,6-7,14H2,1-5H3,(H,25,27)
Standard InChI Key: SHCZNRIAHSPXEX-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: 476.62 | Molecular Weight (Monoisotopic): 476.1552 | AlogP: 4.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.18 | 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: 6.67 | CX LogP: 3.62 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.19 |
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):