ID: ALA5282238
Chembl Id: CHEMBL5282238
Max Phase: Preclinical
Molecular Formula: C18H19N3O2S
Molecular Weight: 341.44
Associated Items:
Canonical SMILES: CN(C)CCNC(=O)c1cc(Oc2cccs2)nc2ccccc12
Standard InChI: InChI=1S/C18H19N3O2S/c1-21(2)10-9-19-18(22)14-12-16(23-17-8-5-11-24-17)20-15-7-4-3-6-13(14)15/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)
Standard InChI Key: AJEQGCOWBWIXCI-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: | 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: 341.44 | Molecular Weight (Monoisotopic): 341.1198 | AlogP: 3.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.46 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.51 | CX LogP: 3.27 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.57 |
| 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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