| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2283577
Max Phase: Preclinical
Molecular Formula: C25H28N6O2
Molecular Weight: 444.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nn(CCC)c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)O
Standard InChI: InChI=1S/C25H28N6O2/c1-3-5-10-21-23(25(32)33)22(31(28-21)15-4-2)16-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-26-29-30-27-24/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,32,33)(H,26,27,29,30)
Standard InChI Key: QCIJGFAGJSSBLV-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: 444.54 | Molecular Weight (Monoisotopic): 444.2274 | AlogP: 4.77 | #Rotatable Bonds: 10 |
| Polar Surface Area: 109.58 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 1.89 | CX LogP: 4.94 | CX LogD: 0.37 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.86 |
References
| 1. Sharma MC, Kohli DV. (2013) Comprehensive structureactivity relationship analysis of substituted 5-(biphenyl-4-ylmethyl) pyrazoles derivatives as AT1 selective angiotensin II receptor antagonists: 2D and kNNMFA QSAR approach, 22 (5): [10.1007/s00044-012-0206-8] |
Source
Source(1):