| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281581
Max Phase: Preclinical
Molecular Formula: C25H24N8O2
Molecular Weight: 468.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc2ccn(C(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C25H24N8O2/c1-4-21-26-20-13-14-32(25(35)31(2)3)24(34)22(20)33(21)15-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-14H,4,15H2,1-3H3,(H,27,28,29,30)
Standard InChI Key: DPEABJVYRKFMOR-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: 468.52 | Molecular Weight (Monoisotopic): 468.2022 | AlogP: 3.19 | #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: 1.78 | CX LogP: 3.16 | CX LogD: 1.56 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.45 |
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):