| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191326
Max Phase: Preclinical
Molecular Formula: C25H29N5O4S2
Molecular Weight: 527.67
Associated Items:
Representations
Canonical SMILES: CCCc1nc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)OC)s1
Standard InChI: InChI=1S/C25H29N5O4S2/c1-6-8-20-28-22(24(35-20)36(32,33)29-25(31)34-5)18-11-9-17(10-12-18)14-30-19(7-2)27-21-15(3)13-16(4)26-23(21)30/h9-13H,6-8,14H2,1-5H3,(H,29,31)
Standard InChI Key: NTPPXKUWVLDJKC-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: 527.67 | Molecular Weight (Monoisotopic): 527.1661 | AlogP: 4.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.07 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.61 | CX Basic pKa: 3.42 | CX LogP: 4.97 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.45 |
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):