ID: ALA4077426
Chembl Id: CHEMBL4077426
Cas Number: 66762-19-4
PubChem CID: 6455362
Max Phase: Preclinical
Molecular Formula: C14H8N2O2
Molecular Weight: 236.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccc2nccc3c4cccc(O)c4n1c23
Standard InChI: InChI=1S/C14H8N2O2/c17-11-3-1-2-8-9-6-7-15-10-4-5-12(18)16(13(9)10)14(8)11/h1-7,17H
Standard InChI Key: WBFKHEDOTNJGJF-UHFFFAOYSA-N
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 236.23 | Molecular Weight (Monoisotopic): 236.0586 | AlogP: 2.14 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 54.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.62 | CX Basic pKa: 4.80 | CX LogP: 1.51 | CX LogD: 1.48 |
| Aromatic Rings: 4 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: 0.44 |
| 1. Chadha N, Silakari O.. (2017) Indoles as therapeutics of interest in medicinal chemistry: Bird's eye view., 134 [PMID:28412530] [10.1016/j.ejmech.2017.04.003] |
| 2. 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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