ID: ALA21933
Chembl Id: CHEMBL21933
PubChem CID: 10959719
Max Phase: Preclinical
Molecular Formula: C24H30N4
Molecular Weight: 374.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(-c2cc(NCCCN3CCN(C)CC3)c3ccccc3n2)c1
Standard InChI: InChI=1S/C24H30N4/c1-19-7-5-8-20(17-19)23-18-24(21-9-3-4-10-22(21)26-23)25-11-6-12-28-15-13-27(2)14-16-28/h3-5,7-10,17-18H,6,11-16H2,1-2H3,(H,25,26)
Standard InChI Key: VTSKAJACDNYCHK-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: 374.53 | Molecular Weight (Monoisotopic): 374.2470 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| 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: 8.35 | CX LogP: 4.08 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.50 |
| 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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