ID: ALA5266774
Chembl Id: CHEMBL5266774
Max Phase: Preclinical
Molecular Formula: C20H21N3O2
Molecular Weight: 335.41
Associated Items:
Canonical SMILES: CN(C)CCNC(=O)c1cc(Oc2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C20H21N3O2/c1-23(2)13-12-21-20(24)17-14-19(25-15-8-4-3-5-9-15)22-18-11-7-6-10-16(17)18/h3-11,14H,12-13H2,1-2H3,(H,21,24)
Standard InChI Key: MCAZQTSXNUZICB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 335.41 | Molecular Weight (Monoisotopic): 335.1634 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.46 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.51 | CX LogP: 3.32 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.42 |
| 1. Kaur R, Kumar K.. (2021) Synthetic and medicinal perspective of quinolines as antiviral agents., 215 [PMID:33609889] [10.1016/j.ejmech.2021.113220] |
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