ID: ALA5185292
Chembl Id: CHEMBL5185292
PubChem CID: 168283025
Max Phase: Preclinical
Molecular Formula: C18H16BrFN2
Molecular Weight: 279.34
Associated Items:
Canonical SMILES: Cn1c2c(c3ccccc31)CC[N+](c1ccc(F)cc1)=C2.[Br-]
Standard InChI: InChI=1S/C18H16FN2.BrH/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)14-8-6-13(19)7-9-14;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1
Standard InChI Key: KXLZOIKZSYTIIF-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 279.34 | Molecular Weight (Monoisotopic): 279.1292 | AlogP: 3.64 | #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: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -0.25 |
| 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] |
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