| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA66173
Max Phase: Preclinical
Molecular Formula: C26H31N7O3
Molecular Weight: 489.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nn(CCCCC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C26H31N7O3/c1-3-4-11-23-29-33(17-8-7-12-24(34)36-2)26(35)32(23)18-19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-27-30-31-28-25/h5-6,9-10,13-16H,3-4,7-8,11-12,17-18H2,1-2H3,(H,27,28,30,31)
Standard InChI Key: BQUFIDVGYDHRKS-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II receptor 1039 Activities
Associated Targets(non-human)
Type-1B angiotensin II receptor 525 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Angiotensin II receptor (AT-1) type-1 1480 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 489.58 | Molecular Weight (Monoisotopic): 489.2488 | AlogP: 3.63 | #Rotatable Bonds: 12 |
| Polar Surface Area: 120.58 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.85 | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -1.12 |
References
| 1. Huang HC, Reitz DB, Chamberlain TS, Olins GM, Corpus VM, McMahon EG, Palomo MA, Koepke JP, Smits GJ, McGraw DE.. (1993) Synthesis and structure-activity relationships of nonpeptide, potent triazolone-based angiotensin II receptor antagonists., 36 (15): [PMID:8340920] [10.1021/jm00067a015] |
| 2. Parate A, Chaturvedi SC. (2012) Predicting 3H-1,2,4-triazolinones as angiotensin II receptor antagonists: 2D and 3D QSAR by kNN-molecular field analysis approach, 21 (7): [10.1007/s00044-011-9622-4] |
Source
Source(1):