| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196244
Max Phase: Preclinical
Molecular Formula: C35H37N3O4S
Molecular Weight: 595.77
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C35H37N3O4S/c1-3-5-22-42-35(39)37-43(40,41)33-21-18-26(11-4-2)23-30(33)29-19-16-28(17-20-29)25-38-32-15-10-9-14-31(32)36-34(38)24-27-12-7-6-8-13-27/h6-10,12-21,23H,3-5,11,22,24-25H2,1-2H3,(H,37,39)
Standard InChI Key: WHZMPHRNRCKQEF-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: 595.77 | Molecular Weight (Monoisotopic): 595.2505 | AlogP: 7.51 | #Rotatable Bonds: 12 |
| 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: 5.42 | CX LogP: 6.87 | CX LogD: 7.81 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -0.90 |
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):