ID: ALA224578
Chembl Id: CHEMBL224578
PubChem CID: 44421936
Max Phase: Preclinical
Molecular Formula: C20H25N3
Molecular Weight: 307.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C2C=C(NCCN(C)C)c3ccccc3N2)c1
Standard InChI: InChI=1S/C20H25N3/c1-15-7-6-8-16(13-15)19-14-20(21-11-12-23(2)3)17-9-4-5-10-18(17)22-19/h4-10,13-14,19,21-22H,11-12H2,1-3H3
Standard InChI Key: NCKJGULFBMHYDK-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: 307.44 | Molecular Weight (Monoisotopic): 307.2048 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.32 | CX LogP: 3.17 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.45 |
| 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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