ID: ALA5193838
Chembl Id: CHEMBL5193838
PubChem CID: 15109281
Max Phase: Preclinical
Molecular Formula: C16H10N2O3
Molecular Weight: 278.27
Associated Items:
Canonical SMILES: CC(=O)Oc1ccc2c(c1)c1ccnc3ccc(=O)n2c31
Standard InChI: InChI=1S/C16H10N2O3/c1-9(19)21-10-2-4-14-12(8-10)11-6-7-17-13-3-5-15(20)18(14)16(11)13/h2-8H,1H3
Standard InChI Key: IUQWBNCOXQWGRL-UHFFFAOYSA-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: 278.27 | Molecular Weight (Monoisotopic): 278.0691 | AlogP: 2.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: 0.28 |
| 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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