ID: ALA2151781
Chembl Id: CHEMBL2151781
PubChem CID: 71454764
Max Phase: Preclinical
Molecular Formula: C19H21N3O
Molecular Weight: 307.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CCn2cc(CCCOc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C19H21N3O/c1-3-8-17(9-4-1)13-14-22-16-18(20-21-22)10-7-15-23-19-11-5-2-6-12-19/h1-6,8-9,11-12,16H,7,10,13-15H2
Standard InChI Key: ADSZDWDUVRGAIO-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: 307.40 | Molecular Weight (Monoisotopic): 307.1685 | AlogP: 3.53 | #Rotatable Bonds: 8 |
| 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: 0.49 | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.34 |
| 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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