ID: ALA223653
Chembl Id: CHEMBL223653
PubChem CID: 44421962
Max Phase: Preclinical
Molecular Formula: C20H22FN3O
Molecular Weight: 339.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(NCCN(C)C)c3ccccc3n2)cc1F
Standard InChI: InChI=1S/C20H22FN3O/c1-24(2)11-10-22-19-13-18(23-17-7-5-4-6-15(17)19)14-8-9-20(25-3)16(21)12-14/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
Standard InChI Key: PNCKIOYMUIWPGH-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: 339.41 | Molecular Weight (Monoisotopic): 339.1747 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.39 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: 3.64 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.47 |
| 1. Paliakov E, Henary M, Say M, Patterson SE, Parker A, Manzel L, Macfarlane DE, Bojarski AJ, Strekowski L.. (2007) Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides., 15 (1): [PMID:17049254] [10.1016/j.bmc.2006.09.059] |
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