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ID: ALA86084
Max Phase: Preclinical
Molecular Formula: C22H25N7O
Molecular Weight: 403.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nn(CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C22H25N7O/c1-3-5-10-20-25-29(4-2)22(30)28(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21-23-26-27-24-21/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,24,26,27)
Standard InChI Key: KMYAXZQKKMWCBH-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin II receptor 1039 Activities
Associated Targets(non-human)
Angiotensin II type 1a (AT-1a) receptor 1700 Activities
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Type-1B angiotensin II receptor 525 Activities
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Angiotensin II receptor (AT-1) type-1 1480 Activities
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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: 403.49 | Molecular Weight (Monoisotopic): 403.2121 | AlogP: 3.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.28 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.85 | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 4.55 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.33 |
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. Chang LL, Ashton WT, Flanagan KL, Strelitz RA, MacCoss M, Greenlee WJ, Chang RS, Lotti VJ, Faust KA, Chen TB.. (1993) Triazolinones as nonpeptide angiotensin II antagonists. 1. Synthesis and evaluation of potent 2,4,5-trisubstituted triazolinones., 36 (17): [PMID:8355255] [10.1021/jm00069a015] |
| 3. 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] |
| 4. Parate A, Chaturvedi SC. (2010) Structural insights for 3H-1, -2, -4 triazolinones as angiotensin II receptor antagonists using QSAR techniques, 19 (4): [10.1007/s00044-009-9197-5] |
Source
Source(1):