| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA68582
Max Phase: Preclinical
Molecular Formula: C22H23N7O3
Molecular Weight: 433.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nn(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C22H23N7O3/c1-2-3-8-19-25-29(14-20(30)31)22(32)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31)(H,23,24,26,27)
Standard InChI Key: RGLJSZWMSYPTER-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: 433.47 | Molecular Weight (Monoisotopic): 433.1862 | AlogP: 2.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.58 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 0.54 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.24 |
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):