| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA71613
Max Phase: Preclinical
Molecular Formula: C29H39N7O
Molecular Weight: 501.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nn(CCC(C)CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C29H39N7O/c1-6-7-12-26-32-36(18-17-21(2)19-29(3,4)5)28(37)35(26)20-22-13-15-23(16-14-22)24-10-8-9-11-25(24)27-30-33-34-31-27/h8-11,13-16,21H,6-7,12,17-20H2,1-5H3,(H,30,31,33,34)
Standard InChI Key: DVRJARPEZUOMAP-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: 501.68 | Molecular Weight (Monoisotopic): 501.3216 | AlogP: 5.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 94.28 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.85 | CX Basic pKa: | CX LogP: 8.54 | CX LogD: 7.28 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.02 |
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):