ID: ALA5198764
Chembl Id: CHEMBL5198764
PubChem CID: 168286412
Max Phase: Preclinical
Molecular Formula: C18H19N3O
Molecular Weight: 293.37
Associated Items:
Canonical SMILES: CC(C)(C)[C@@H]1COC(c2nccc3c2[nH]c2ccccc23)=N1
Standard InChI: InChI=1S/C18H19N3O/c1-18(2,3)14-10-22-17(21-14)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-9,14,20H,10H2,1-3H3/t14-/m0/s1
Standard InChI Key: SOKSRMUYIAYWHJ-AWEZNQCLSA-N
| 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: 293.37 | Molecular Weight (Monoisotopic): 293.1528 | AlogP: 3.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: 4.42 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 0.42 |
| 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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