| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281654
Max Phase: Preclinical
Molecular Formula: C31H28N8O2
Molecular Weight: 544.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2ccn(C(=O)Nc3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C31H28N8O2/c1-2-3-13-27-33-26-18-19-38(31(41)32-23-9-5-4-6-10-23)30(40)28(26)39(27)20-21-14-16-22(17-15-21)24-11-7-8-12-25(24)29-34-36-37-35-29/h4-12,14-19H,2-3,13,20H2,1H3,(H,32,41)(H,34,35,36,37)
Standard InChI Key: GLXIKKZOKSIUOH-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: 544.62 | Molecular Weight (Monoisotopic): 544.2335 | AlogP: 5.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.38 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.75 | CX LogP: 5.84 | CX LogD: 4.24 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -1.37 |
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):