ID: ALA5265995
Chembl Id: CHEMBL5265995
Max Phase: Preclinical
Molecular Formula: C15H11N2O2+
Molecular Weight: 251.26
Associated Items:
Canonical SMILES: C[n+]1ccc2c3ccccc3n3c2c1CC(=O)C3=O
Standard InChI: InChI=1S/C15H11N2O2/c1-16-7-6-10-9-4-2-3-5-11(9)17-14(10)12(16)8-13(18)15(17)19/h2-7H,8H2,1H3/q+1
Standard InChI Key: PAEULLWPUUDHOJ-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: 251.26 | Molecular Weight (Monoisotopic): 251.0815 | AlogP: 1.38 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 42.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.14 | CX Basic pKa: ┄ | CX LogP: -2.68 | CX LogD: -2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: 0.33 |
| 1. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source(1):
