ID: ALA5273299
Chembl Id: CHEMBL5273299
Max Phase: Preclinical
Molecular Formula: C16H12N2O4
Molecular Weight: 296.28
Associated Items:
Canonical SMILES: COc1c(OC)c2nccc3c4cc(O)ccc4n(c1=O)c23
Standard InChI: InChI=1S/C16H12N2O4/c1-21-14-12-13-9(5-6-17-12)10-7-8(19)3-4-11(10)18(13)16(20)15(14)22-2/h3-7,19H,1-2H3
Standard InChI Key: GNWZWAHPJGIJKD-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: 296.28 | Molecular Weight (Monoisotopic): 296.0797 | AlogP: 2.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.42 | CX Basic pKa: 1.87 | CX LogP: 0.89 | CX LogD: 0.88 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: 0.42 |
| 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):
