| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184129
Max Phase: Preclinical
Molecular Formula: C20H16N6
Molecular Weight: 340.39
Associated Items:
Representations
Canonical SMILES: Cc1nccc2c3ccccc3n(Cc3cn(-c4ccncc4)nn3)c12
Standard InChI: InChI=1S/C20H16N6/c1-14-20-18(8-11-22-14)17-4-2-3-5-19(17)25(20)12-15-13-26(24-23-15)16-6-9-21-10-7-16/h2-11,13H,12H2,1H3
Standard InChI Key: LPPQZGMFQHIJOR-UHFFFAOYSA-N
Associated Targets(non-human)
Sclerotinia 20 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: 340.39 | Molecular Weight (Monoisotopic): 340.1436 | AlogP: 3.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.83 | CX LogP: 2.52 | CX LogD: 2.43 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.27 |
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):