ID: ALA383563
Chembl Id: CHEMBL383563
Cas Number: 184774-57-0
PubChem CID: 6140247
Max Phase: Preclinical
Molecular Formula: C15H13NO2
Molecular Weight: 239.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C15H13NO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H,16H2/b10-3+
Standard InChI Key: GJKSOGFGWQZGRL-XCVCLJGOSA-N
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| Natural Product: No | 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: 239.27 | Molecular Weight (Monoisotopic): 239.0946 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.04 | CX Basic pKa: 3.11 | CX LogP: 2.76 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: 0.29 |
| 1. Seo WD, Kim JH, Kang JE, Ryu HW, Curtis-Long MJ, Lee HS, Yang MS, Park KH.. (2005) Sulfonamide chalcone as a new class of alpha-glucosidase inhibitors., 15 (24): [PMID:16202584] [10.1016/j.bmcl.2005.08.087] |
| 2. Seo WD, Ryu YB, Curtis-Long MJ, Lee CW, Ryu HW, Jang KC, Park KH.. (2010) Evaluation of anti-pigmentary effect of synthetic sulfonylamino chalcone., 45 (5): [PMID:20149498] [10.1016/j.ejmech.2010.01.049] |
| 3. (2013) Method for screening anti-cancer compounds inhibiting function of TM4SF5 and anti-cancer composition containing chalcone compounds, |
| 4. Jiang L, Liu B, Hou S, Su T, Fan Q, Alyafeai E, Tang Y, Wu M, Liu X, Li J, Hu Y, Li W, Zheng Z, Liu Y, Wu J.. (2022) Discovery and evaluation of chalcone derivatives as novel potential anti-Toxoplasma gondii agents., 234 [PMID:35278752] [10.1016/j.ejmech.2022.114244] |
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