ID: ALA2151783
Chembl Id: CHEMBL2151783
PubChem CID: 71453030
Max Phase: Preclinical
Molecular Formula: C19H19N3O2
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cn1cc(CCCOc2ccccc2)nn1)c1ccccc1
Standard InChI: InChI=1S/C19H19N3O2/c23-19(16-8-3-1-4-9-16)15-22-14-17(20-21-22)10-7-13-24-18-11-5-2-6-12-18/h1-6,8-9,11-12,14H,7,10,13,15H2
Standard InChI Key: BPNZNULGOGDUTE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 321.38 | Molecular Weight (Monoisotopic): 321.1477 | AlogP: 3.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.54 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: -1.39 |
| 1. 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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