| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202072
Max Phase: Preclinical
Molecular Formula: C21H17N5
Molecular Weight: 339.40
Associated Items:
Representations
Canonical SMILES: Cc1nccc2c3ccccc3n(Cc3cn(-c4ccccc4)nn3)c12
Standard InChI: InChI=1S/C21H17N5/c1-15-21-19(11-12-22-15)18-9-5-6-10-20(18)25(21)13-16-14-26(24-23-16)17-7-3-2-4-8-17/h2-12,14H,13H2,1H3
Standard InChI Key: YMMSBYGAZQZFOH-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: 339.40 | Molecular Weight (Monoisotopic): 339.1484 | AlogP: 4.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.84 | CX LogP: 3.74 | CX LogD: 3.73 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.19 |
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):