| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281653
Max Phase: Preclinical
Molecular Formula: C29H32N8O2
Molecular Weight: 524.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc2ccn(C(=O)NC(C)(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C29H32N8O2/c1-5-6-11-24-30-23-16-17-36(28(39)31-29(2,3)4)27(38)25(23)37(24)18-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-32-34-35-33-26/h7-10,12-17H,5-6,11,18H2,1-4H3,(H,31,39)(H,32,33,34,35)
Standard InChI Key: PSDZTDQNKXUFSB-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: 524.63 | Molecular Weight (Monoisotopic): 524.2648 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.38 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.75 | CX LogP: 4.88 | CX LogD: 3.28 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: -1.32 |
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):