ID: ALA5204211
Chembl Id: CHEMBL5204211
PubChem CID: 168294017
Max Phase: Preclinical
Molecular Formula: C16H15N3O
Molecular Weight: 265.32
Associated Items:
Canonical SMILES: CC[C@@H]1COC(c2nccc3c2[nH]c2ccccc23)=N1
Standard InChI: InChI=1S/C16H15N3O/c1-2-10-9-20-16(18-10)15-14-12(7-8-17-15)11-5-3-4-6-13(11)19-14/h3-8,10,19H,2,9H2,1H3/t10-/m1/s1
Standard InChI Key: OEWIWBJJHVSKEE-SNVBAGLBSA-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: 265.32 | Molecular Weight (Monoisotopic): 265.1215 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| 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: 4.43 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 0.45 |
| 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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