| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268354
Max Phase: Preclinical
Molecular Formula: C18H14N2O4
Molecular Weight: 322.32
Associated Items:
Representations
Canonical SMILES: CCOC1=Nc2ccccc2/C1=C\C(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C18H14N2O4/c1-2-24-18-15(14-5-3-4-6-16(14)19-18)11-17(21)12-7-9-13(10-8-12)20(22)23/h3-11H,2H2,1H3/b15-11+
Standard InChI Key: LUPRYKGEKHFLEH-RVDMUPIBSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Candida metapsilosis 153 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 322.32 | Molecular Weight (Monoisotopic): 322.0954 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.64 | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -0.83 |
References
| 1. Brandão P, Marques C, Burke AJ, Pineiro M.. (2021) The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules., 211 [PMID:33421712] [10.1016/j.ejmech.2020.113102] |
Source
Source(1):