ID: ALA21617
Chembl Id: CHEMBL21617
Cas Number: 510755-37-0
PubChem CID: 11100047
Max Phase: Preclinical
Molecular Formula: C23H27N3
Molecular Weight: 345.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCCC1CNc1cc(-c2ccc(C)cc2)nc2ccccc12
Standard InChI: InChI=1S/C23H27N3/c1-3-26-14-6-7-19(26)16-24-23-15-22(18-12-10-17(2)11-13-18)25-21-9-5-4-8-20(21)23/h4-5,8-13,15,19H,3,6-7,14,16H2,1-2H3,(H,24,25)
Standard InChI Key: UISDPQXACUWQTC-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: 345.49 | Molecular Weight (Monoisotopic): 345.2205 | AlogP: 5.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.61 | CX LogP: 4.99 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.07 |
| 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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