| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205969
Max Phase: Preclinical
Molecular Formula: C28H35N5O4S2
Molecular Weight: 569.75
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
Standard InChI: InChI=1S/C28H35N5O4S2/c1-6-9-15-37-28(34)32-39(35,36)27-25(31-23(38-27)10-7-2)21-13-11-20(12-14-21)17-33-22(8-3)30-24-18(4)16-19(5)29-26(24)33/h11-14,16H,6-10,15,17H2,1-5H3,(H,32,34)
Standard InChI Key: YZGLJVNHUUQDKJ-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 |
|---|
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: 569.75 | Molecular Weight (Monoisotopic): 569.2130 | AlogP: 5.95 | #Rotatable Bonds: 11 |
| Polar Surface Area: 116.07 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.60 | CX Basic pKa: 3.42 | CX LogP: 6.29 | CX LogD: 5.55 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -1.34 |
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):