ID: ALA5202857
Chembl Id: CHEMBL5202857
PubChem CID: 168293615
Max Phase: Preclinical
Molecular Formula: C19H19BrN2
Molecular Weight: 275.37
Associated Items:
Canonical SMILES: Cc1ccc([N+]2=Cc3c(c4ccccc4n3C)CC2)cc1.[Br-]
Standard InChI: InChI=1S/C19H19N2.BrH/c1-14-7-9-15(10-8-14)21-12-11-17-16-5-3-4-6-18(16)20(2)19(17)13-21;/h3-10,13H,11-12H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: BCCKWRLBFAVNEM-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: 275.37 | Molecular Weight (Monoisotopic): 275.1543 | AlogP: 3.81 | #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: 1.18 | CX LogD: 1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -0.01 |
| 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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