| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281656
Max Phase: Preclinical
Molecular Formula: C37H32N8O2
Molecular Weight: 620.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2ccn(C(=O)N(c3ccccc3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C37H32N8O2/c1-2-3-18-33-38-32-23-24-43(37(47)45(28-12-6-4-7-13-28)29-14-8-5-9-15-29)36(46)34(32)44(33)25-26-19-21-27(22-20-26)30-16-10-11-17-31(30)35-39-41-42-40-35/h4-17,19-24H,2-3,18,25H2,1H3,(H,39,40,41,42)
Standard InChI Key: IQVSORZMXLQCSZ-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: 620.72 | Molecular Weight (Monoisotopic): 620.2648 | AlogP: 7.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.59 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.75 | CX LogP: 7.37 | CX LogD: 5.77 |
| Aromatic Rings: 7 | Heavy Atoms: 47 | QED Weighted: 0.18 | Np Likeness Score: -1.13 |
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):