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ID: ALA504106
Max Phase: Preclinical
Molecular Formula: C14H8N2O2
Molecular Weight: 236.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Canthin-2,6-Dione
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1cc2c3ccccc3n3c(=O)ccc([nH]1)c23
Standard InChI: InChI=1S/C14H8N2O2/c17-12-7-9-8-3-1-2-4-11(8)16-13(18)6-5-10(15-12)14(9)16/h1-7H,(H,15,17)
Standard InChI Key: BDCOKQCMZJCYDY-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Col2 437 Activities
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HUVEC 11049 Activities
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LNCaP 8286 Activities
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TERT-RPE1 415 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 236.23 | Molecular Weight (Monoisotopic): 236.0586 | AlogP: 1.73 | #Rotatable Bonds: 0 |
| Polar Surface Area: 54.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 0.45 | CX LogD: 0.44 |
| Aromatic Rings: 4 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: 0.21 |
References
| 1. Arisawa M, Kinghorn AD, Cordell GA, Farnsworth NR.. (1983) Plant anticancer agents. XXIV. Alkaloid constituents of Simaba multiflora., 46 (2): [PMID:6875577] [10.1021/np50026a016] |
| 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] |
Source
Source(1):