ID: ALA5178116
Chembl Id: CHEMBL5178116
PubChem CID: 168271214
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Associated Items:
Canonical SMILES: c1ccc([C@@H]2COC(c3nccc4c3[nH]c3ccccc34)=N2)cc1
Standard InChI: InChI=1S/C20H15N3O/c1-2-6-13(7-3-1)17-12-24-20(23-17)19-18-15(10-11-21-19)14-8-4-5-9-16(14)22-18/h1-11,17,22H,12H2/t17-/m0/s1
Standard InChI Key: SRBCROWEOPFIJY-KRWDZBQOSA-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: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 4.23 | #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: 4.41 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 0.34 |
| 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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