ID: ALA5266204
Chembl Id: CHEMBL5266204
Max Phase: Preclinical
Molecular Formula: C15H14N4O3
Molecular Weight: 298.30
Associated Items:
Canonical SMILES: COc1cc(OC)nc(Nc2ccc3cccnc3c2O)n1
Standard InChI: InChI=1S/C15H14N4O3/c1-21-11-8-12(22-2)19-15(18-11)17-10-6-5-9-4-3-7-16-13(9)14(10)20/h3-8,20H,1-2H3,(H,17,18,19)
Standard InChI Key: ZZYWKCVSTNPMTM-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: 298.30 | Molecular Weight (Monoisotopic): 298.1066 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.70 | CX Basic pKa: 5.92 | CX LogP: 2.90 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -1.08 |
| 1. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S.. (2021) Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives., 64 (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318] |
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