| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171376
Max Phase: Preclinical
Molecular Formula: C25H17FN4
Molecular Weight: 392.44
Associated Items:
Representations
Canonical SMILES: Fc1ccc(Cn2c3ccccc3c3ccnc(-c4nc5ccccc5[nH]4)c32)cc1
Standard InChI: InChI=1S/C25H17FN4/c26-17-11-9-16(10-12-17)15-30-22-8-4-1-5-18(22)19-13-14-27-23(24(19)30)25-28-20-6-2-3-7-21(20)29-25/h1-14H,15H2,(H,28,29)
Standard InChI Key: FZFBVIAKNGUWHU-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: 392.44 | Molecular Weight (Monoisotopic): 392.1437 | AlogP: 5.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 2.15 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 6 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -0.93 |
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):