| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4792720
Max Phase: Preclinical
Molecular Formula: C21H21N5O
Molecular Weight: 359.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1cc([C@H](CCOCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
Standard InChI: InChI=1S/C21H21N5O/c22-19-13-18(20-21(23-19)25-26-24-20)17(16-9-5-2-6-10-16)11-12-27-14-15-7-3-1-4-8-15/h1-10,13,17H,11-12,14H2,(H3,22,23,24,25,26)/t17-/m1/s1
Standard InChI Key: GNBHYSWAZWACPR-QGZVFWFLSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Myeloperoxidase 1002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thyroid peroxidase 64 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: Unknown | 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: 359.43 | Molecular Weight (Monoisotopic): 359.1746 | AlogP: 3.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: 1.17 | CX LogP: 3.97 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.54 |
References
| 1. Shaw SA,Vokits BP,Dilger AK,Viet A,Clark CG,Abell LM,Locke GA,Duke G,Kopcho LM,Dongre A,Gao J,Krishnakumar A,Jusuf S,Khan J,Spronk SA,Basso MD,Zhao L,Cantor GH,Onorato JM,Wexler RR,Duclos F,Kick EK. (2020) Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase., 28 (22): [PMID:33007547] [10.1016/j.bmc.2020.115723] |
Source
Source(1):