ID: ALA387880
Chembl Id: CHEMBL387880
PubChem CID: 16096285
Max Phase: Preclinical
Molecular Formula: C23H28FN3
Molecular Weight: 365.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCCCCNc1cc(-c2ccc(F)cc2)nc2ccccc12
Standard InChI: InChI=1S/C23H28FN3/c1-27(2)16-8-4-3-7-15-25-23-17-22(18-11-13-19(24)14-12-18)26-21-10-6-5-9-20(21)23/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,25,26)
Standard InChI Key: RSISYCHJDBGOAW-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: 365.50 | Molecular Weight (Monoisotopic): 365.2267 | AlogP: 5.57 | #Rotatable Bonds: 9 |
| 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: 9.79 | CX LogP: 5.26 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.23 |
| 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] |
Source(1):
