| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197747
Max Phase: Preclinical
Molecular Formula: C20H21BrN2
Molecular Weight: 289.40
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c1c(n2C)C=[N+](c2ccccc2C)CC1.[Br-]
Standard InChI: InChI=1S/C20H21N2.BrH/c1-14-8-9-19-17(12-14)16-10-11-22(13-20(16)21(19)3)18-7-5-4-6-15(18)2;/h4-9,12-13H,10-11H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: RNVDNPHHDHJWPQ-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: 289.40 | Molecular Weight (Monoisotopic): 289.1699 | AlogP: 4.11 | #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: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: 0.02 |
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):