ID: ALA225337
Chembl Id: CHEMBL225337
PubChem CID: 44421942
Max Phase: Preclinical
Molecular Formula: C27H37N5O
Molecular Weight: 447.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCNc1cc(-c2cccc(CNCCN3CCOCC3)c2)nc2ccccc12
Standard InChI: InChI=1S/C27H37N5O/c1-31(2)13-6-11-29-27-20-26(30-25-10-4-3-9-24(25)27)23-8-5-7-22(19-23)21-28-12-14-32-15-17-33-18-16-32/h3-5,7-10,19-20,28H,6,11-18,21H2,1-2H3,(H,29,30)
Standard InChI Key: SRNMIIUPPCZVAH-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: 447.63 | Molecular Weight (Monoisotopic): 447.2998 | AlogP: 3.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 52.66 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.58 | CX LogP: 3.07 | CX LogD: -0.92 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.49 |
| 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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