ID: ALA3277490
Chembl Id: CHEMBL3277490
PubChem CID: 12285826
Max Phase: Preclinical
Molecular Formula: C16H23N3O
Molecular Weight: 273.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(C)C(=O)n1cc2ccccc2n1
Standard InChI: InChI=1S/C16H23N3O/c1-3-4-5-6-9-12-18(2)16(20)19-13-14-10-7-8-11-15(14)17-19/h7-8,10-11,13H,3-6,9,12H2,1-2H3
Standard InChI Key: YJLBFLQUPFKLLE-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: 273.38 | Molecular Weight (Monoisotopic): 273.1841 | AlogP: 3.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.82 |
| 1. Kingsbury WD, Gyurik RJ, Theodorides VJ, Parish RC, Gallagher G.. (1976) Synthesis of 1- and 2-substituted indazoles as anthelmintic agents., 19 (6): [PMID:950654] [10.1021/jm00228a021] |
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