ID: ALA224631
Chembl Id: CHEMBL224631
PubChem CID: 15272245
Max Phase: Preclinical
Molecular Formula: C24H31N5
Molecular Weight: 389.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCNc1cc(-c2ccccc2N2CCN(C)CC2)nc2ccccc12
Standard InChI: InChI=1S/C24H31N5/c1-27(2)13-12-25-22-18-23(26-21-10-6-4-8-19(21)22)20-9-5-7-11-24(20)29-16-14-28(3)15-17-29/h4-11,18H,12-17H2,1-3H3,(H,25,26)
Standard InChI Key: LUCPGSGCVCGZNU-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: 389.55 | Molecular Weight (Monoisotopic): 389.2579 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 34.64 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.94 | CX LogP: 3.61 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.19 |
| 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] |
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