| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198739
Max Phase: Preclinical
Molecular Formula: C31H35N3O4S
Molecular Weight: 545.71
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C31H35N3O4S/c1-3-5-19-38-31(35)33-39(36,37)29-18-13-22(8-4-2)20-26(29)24-14-11-23(12-15-24)21-34-28-10-7-6-9-27(28)32-30(34)25-16-17-25/h6-7,9-15,18,20,25H,3-5,8,16-17,19,21H2,1-2H3,(H,33,35)
Standard InChI Key: DENNXHANYHUVBN-UHFFFAOYSA-N
Associated Targets(Human)
Type-1 angiotensin II receptor 5176 Activities
Angiotensin II type 2 (AT-2) receptor 2549 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): 545.2348 | AlogP: 6.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.93 | CX Basic pKa: 5.57 | CX LogP: 5.76 | CX LogD: 6.75 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -0.89 |
References
| 1. Roy T, Petersen NN, Gopalan G, Gising J, Hallberg M, Larhed M.. (2022) 2-Alkyl substituted benzimidazoles as a new class of selective AT2 receptor ligands., 66 [PMID:35576659] [10.1016/j.bmc.2022.116804] |
Source
Source(1):