ID: ALA21754
Chembl Id: CHEMBL21754
Cas Number: 510755-21-2
PubChem CID: 10893031
Max Phase: Preclinical
Molecular Formula: C21H22FN3
Molecular Weight: 335.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(-c2cc(NCCN3CCCC3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C21H22FN3/c22-17-9-7-16(8-10-17)20-15-21(18-5-1-2-6-19(18)24-20)23-11-14-25-12-3-4-13-25/h1-2,5-10,15H,3-4,11-14H2,(H,23,24)
Standard InChI Key: WEJCHZANPAURGS-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: 335.43 | Molecular Weight (Monoisotopic): 335.1798 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.33 | CX LogP: 4.20 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.64 |
| 1. Strekowski L, Say M, Henary M, Ruiz P, Manzel L, Macfarlane DE, Bojarski AJ.. (2003) Synthesis and activity of substituted 2-phenylquinolin-4-amines, antagonists of immunostimulatory CpG-oligodeoxynucleotides., 46 (7): [PMID:12646034] [10.1021/jm020374y] |
| 2. 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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