| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205769
Max Phase: Preclinical
Molecular Formula: C32H39N3O4S
Molecular Weight: 561.75
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CCCC)nc3ccccc32)cc1
Standard InChI: InChI=1S/C32H39N3O4S/c1-4-7-14-31-33-28-12-9-10-13-29(28)35(31)23-25-15-18-26(19-16-25)27-22-24(11-6-3)17-20-30(27)40(37,38)34-32(36)39-21-8-5-2/h9-10,12-13,15-20,22H,4-8,11,14,21,23H2,1-3H3,(H,34,36)
Standard InChI Key: FFQPQGHMJGFSIN-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: 561.75 | Molecular Weight (Monoisotopic): 561.2661 | AlogP: 7.26 | #Rotatable Bonds: 13 |
| 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: 5.72 | CX LogP: 6.51 | CX LogD: 7.56 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: -1.02 |
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):