| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202182
Max Phase: Preclinical
Molecular Formula: C15H12N2O4
Molecular Weight: 284.27
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)OC)n1
Standard InChI: InChI=1S/C15H12N2O4/c1-20-14(18)11-7-9-8-5-3-4-6-10(8)16-12(9)13(17-11)15(19)21-2/h3-7,16H,1-2H3
Standard InChI Key: VXRPWMNKCIAEHZ-UHFFFAOYSA-N
Associated Targets(non-human)
Gaeumannomyces graminis 93 Activities
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: 284.27 | Molecular Weight (Monoisotopic): 284.0797 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 2.11 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: 0.07 |
References
| 1. Dai JK, Dan WJ, Wan JB.. (2022) Natural and synthetic β-carboline as a privileged antifungal scaffolds., 229 [PMID:34954591] [10.1016/j.ejmech.2021.114057] |
Source
Source(1):