ID: ALA5283595
Chembl Id: CHEMBL5283595
Max Phase: Preclinical
Molecular Formula: C17H11N3O3S
Molecular Weight: 337.36
Associated Items:
Canonical SMILES: O=C(Nc1nc2ccccc2s1)c1cc(O)nc2ccc(O)cc12
Standard InChI: InChI=1S/C17H11N3O3S/c21-9-5-6-12-10(7-9)11(8-15(22)18-12)16(23)20-17-19-13-3-1-2-4-14(13)24-17/h1-8,21H,(H,18,22)(H,19,20,23)
Standard InChI Key: UPNMNMRUJRVZCT-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: 337.36 | Molecular Weight (Monoisotopic): 337.0521 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.34 | CX Basic pKa: ┄ | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.68 |
| 1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M.. (2021) Recent contributions of quinolines to antimalarial and anticancer drug discovery research., 226 [PMID:34655985] [10.1016/j.ejmech.2021.113865] |
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