| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185983
Max Phase: Preclinical
Molecular Formula: C19H18BrClN2
Molecular Weight: 309.82
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c1c(n2C)C=[N+](c2ccc(Cl)cc2)CC1.[Br-]
Standard InChI: InChI=1S/C19H18ClN2.BrH/c1-13-3-8-18-17(11-13)16-9-10-22(12-19(16)21(18)2)15-6-4-14(20)5-7-15;/h3-8,11-12H,9-10H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: BQMSYSWICSSEHP-UHFFFAOYSA-M
Associated Targets(non-human)
Fusarium solani 1274 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: 309.82 | Molecular Weight (Monoisotopic): 309.1153 | AlogP: 4.46 | #Rotatable Bonds: 1 |
| Polar Surface Area: 7.94 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.33 |
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):