| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171837
Max Phase: Preclinical
Molecular Formula: C22H16F3N5
Molecular Weight: 407.40
Associated Items:
Representations
Canonical SMILES: Cc1nccc2c3ccccc3n(Cc3cn(-c4ccc(C(F)(F)F)cc4)nn3)c12
Standard InChI: InChI=1S/C22H16F3N5/c1-14-21-19(10-11-26-14)18-4-2-3-5-20(18)29(21)12-16-13-30(28-27-16)17-8-6-15(7-9-17)22(23,24)25/h2-11,13H,12H2,1H3
Standard InChI Key: LYJYGYHRBOLRIU-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: 407.40 | Molecular Weight (Monoisotopic): 407.1358 | AlogP: 5.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.84 | CX LogP: 4.62 | CX LogD: 4.61 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.36 |
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):