ID: ALA4473707
Chembl Id: CHEMBL4473707
PubChem CID: 155536807
Max Phase: Preclinical
Molecular Formula: C17H23N3O2
Molecular Weight: 301.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)Oc1cc(C(=O)NCCN(C)C)c2ccccc2n1
Standard InChI: InChI=1S/C17H23N3O2/c1-12(2)22-16-11-14(17(21)18-9-10-20(3)4)13-7-5-6-8-15(13)19-16/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)
Standard InChI Key: IMLPWTPDDAHKSU-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: Unknown | 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: 301.39 | Molecular Weight (Monoisotopic): 301.1790 | AlogP: 2.31 | #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: 2.43 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.56 |
| 1. Musharrafieh R, Zhang J, Tuohy P, Kitamura N, Bellampalli SS, Hu Y, Khanna R, Wang J.. (2019) Discovery of Quinoline Analogues as Potent Antivirals against Enterovirus D68 (EV-D68)., 62 (8): [PMID:30912944] [10.1021/acs.jmedchem.9b00115] |
| 2. 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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