| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190002
Max Phase: Preclinical
Molecular Formula: C14H11N3O3
Molecular Weight: 269.26
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1
Standard InChI: InChI=1S/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)
Standard InChI Key: VWLWMDNSPZUJAS-UHFFFAOYSA-N
Associated Targets(non-human)
Gaeumannomyces graminis 93 Activities
Botrytis cinerea 4183 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 269.26 | Molecular Weight (Monoisotopic): 269.0800 | AlogP: 1.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.54 | CX Basic pKa: 0.47 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -0.11 |
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):