ID: ALA3277494
Chembl Id: CHEMBL3277494
PubChem CID: 90679827
Max Phase: Preclinical
Molecular Formula: C16H24N4O
Molecular Weight: 288.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(C)C(=O)Nc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H24N4O/c1-3-4-5-6-9-12-20(2)16(21)19-15-17-13-10-7-8-11-14(13)18-15/h7-8,10-11H,3-6,9,12H2,1-2H3,(H2,17,18,19,21)
Standard InChI Key: JLOSULCRLSIZGW-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: 288.40 | Molecular Weight (Monoisotopic): 288.1950 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.75 | CX Basic pKa: 2.44 | CX LogP: 3.95 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.20 |
| 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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