ID: ALA5274810
Chembl Id: CHEMBL5274810
Max Phase: Preclinical
Molecular Formula: C15H10N2O2
Molecular Weight: 250.26
Associated Items:
Canonical SMILES: COc1cc2c3ccccc3n3c(=O)ccc(n1)c23
Standard InChI: InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3
Standard InChI Key: CDWAXMGQLZGHDU-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 250.26 | Molecular Weight (Monoisotopic): 250.0742 | AlogP: 2.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -0.18 |
| 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] |
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