| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281582
Max Phase: Preclinical
Molecular Formula: C26H24N8O2
Molecular Weight: 480.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)n1ccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c2c1=O
Standard InChI: InChI=1S/C26H24N8O2/c1-32(2)26(36)33-14-13-21-22(25(33)35)34(24(27-21)18-11-12-18)15-16-7-9-17(10-8-16)19-5-3-4-6-20(19)23-28-30-31-29-23/h3-10,13-14,18H,11-12,15H2,1-2H3,(H,28,29,30,31)
Standard InChI Key: QVZJJYXHIFNUDV-UHFFFAOYSA-N
Associated Targets(non-human)
Angiotensin II receptor (AT-1) type-1 1480 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 480.53 | Molecular Weight (Monoisotopic): 480.2022 | AlogP: 3.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.59 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.61 | CX LogP: 3.24 | CX LogD: 1.64 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.24 |
References
| 1. Sharma MC, Kohli DV. (2013) A comprehensive structureactivity analysis 2,3,5-trisubstituted 4,5-dihydro-4-oxo-3H-imidazo [4,5-c] pyridine derivatives as angiotensin II receptor antagonists: using 2D- and 3D-QSAR approach, 22 (2): [10.1007/s00044-012-0040-z] |
Source
Source(1):