| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207511
Max Phase: Preclinical
Molecular Formula: C32H36F3N3O4S
Molecular Weight: 615.72
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(S(=O)(=O)NC(=O)OCCCC(F)(F)F)c(-c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)c1
Standard InChI: InChI=1S/C32H36F3N3O4S/c1-5-9-22-14-17-28(43(40,41)37-30(39)42-19-8-18-32(33,34)35)25(20-22)24-15-12-23(13-16-24)21-38-27-11-7-6-10-26(27)36-29(38)31(2,3)4/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3,(H,37,39)
Standard InChI Key: IFNOXIVCXLZZNA-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: 615.72 | Molecular Weight (Monoisotopic): 615.2379 | AlogP: 7.76 | #Rotatable Bonds: 10 |
| 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: 5.50 | CX LogP: 7.00 | CX LogD: 7.96 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -1.01 |
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):