ID: ALA402642
Chembl Id: CHEMBL402642
Cas Number: 58432-25-0
PubChem CID: 851737
Max Phase: Preclinical
Molecular Formula: C15H13N3O
Molecular Weight: 251.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C15H13N3O/c1-3-7-14(8-4-1)18-11-13(16-17-18)12-19-15-9-5-2-6-10-15/h1-11H,12H2
Standard InChI Key: YAMKQOLLUFRTQD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 251.29 | Molecular Weight (Monoisotopic): 251.1059 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.88 |
| 1. Aufort M, Herscovici J, Bouhours P, Moreau N, Girard C.. (2008) Synthesis and antibiotic activity of a small molecules library of 1,2,3-triazole derivatives., 18 (3): [PMID:18086525] [10.1016/j.bmcl.2007.11.111] |
| 2. Rivara M, Patel MK, Amori L, Zuliani V.. (2012) Inhibition of NaV1.6 sodium channel currents by a novel series of 1,4-disubstituted-triazole derivatives obtained via copper-catalyzed click chemistry., 22 (20): [PMID:22981330] [10.1016/j.bmcl.2012.08.067] |
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