| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194914
Max Phase: Preclinical
Molecular Formula: C21H26N4O4S2
Molecular Weight: 462.60
Associated Items:
Representations
Canonical SMILES: CCCc1nc(-c2ccc(Cn3ccnc3C(C)C)cc2)c(S(=O)(=O)NC(=O)OC)s1
Standard InChI: InChI=1S/C21H26N4O4S2/c1-5-6-17-23-18(20(30-17)31(27,28)24-21(26)29-4)16-9-7-15(8-10-16)13-25-12-11-22-19(25)14(2)3/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)
Standard InChI Key: CWNRWRBMIQGBIN-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: 462.60 | Molecular Weight (Monoisotopic): 462.1395 | AlogP: 4.18 | #Rotatable Bonds: 8 |
| 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: 6.79 | CX LogP: 3.00 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.33 |
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):