ID: ALA21630
Chembl Id: CHEMBL21630
Cas Number: 510755-22-3
PubChem CID: 10861433
Max Phase: Preclinical
Molecular Formula: C22H25FN4
Molecular Weight: 364.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCNc2cc(-c3ccc(F)cc3)nc3ccccc23)CC1
Standard InChI: InChI=1S/C22H25FN4/c1-26-12-14-27(15-13-26)11-10-24-22-16-21(17-6-8-18(23)9-7-17)25-20-5-3-2-4-19(20)22/h2-9,16H,10-15H2,1H3,(H,24,25)
Standard InChI Key: OLOOXAZPYRERJN-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: 364.47 | Molecular Weight (Monoisotopic): 364.2063 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 31.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.19 | CX LogP: 3.65 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.62 |
| 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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