ID: ALA2151779
Chembl Id: CHEMBL2151779
PubChem CID: 50852631
Max Phase: Preclinical
Molecular Formula: C16H15N3
Molecular Weight: 249.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CCn2cc(-c3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C16H15N3/c1-3-7-14(8-4-1)11-12-19-13-16(17-18-19)15-9-5-2-6-10-15/h1-10,13H,11-12H2
Standard InChI Key: MKMCNZRTIHGUDX-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: 249.32 | Molecular Weight (Monoisotopic): 249.1266 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -1.42 |
| 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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