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ID: ALA199829
Max Phase: Preclinical
Molecular Formula: C22H19NO5S
Molecular Weight: 409.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
Standard InChI: InChI=1S/C22H19NO5S/c1-15-2-10-19(11-3-15)29(27,28)23-18-8-6-17(7-9-18)20(24)12-4-16-5-13-21(25)22(26)14-16/h2-14,23,25-26H,1H3/b12-4+
Standard InChI Key: XCEAUELSIXURQB-UUILKARUSA-N
Associated Targets(Human)
PC-3 (62116 Activities)
A549 (127892 Activities)
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HCT-15 (51914 Activities)
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Associated Targets(non-human)
amyS Alpha-amylase (22 Activities)
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BMY1 Beta-amylase (20 Activities)
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TCTS-154 Trans-sialidase (45 Activities)
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FUCA1 Alpha-L-fucosidase 1 (358 Activities)
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Alpha-mannosidase (234 Activities)
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Molecule Features
| 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 |
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: 409.46 | Molecular Weight (Monoisotopic): 409.0984 | AlogP: 4.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -0.57 |
References
| 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. Campo VL, Sesti-Costa R, Carneiro ZA, Silva JS, Schenkman S, Carvalho I.. (2012) Design, synthesis and the effect of 1,2,3-triazole sialylmimetic neoglycoconjugates on Trypanosoma cruzi and its cell surface trans-sialidase., 20 (1): [PMID:22154559] [10.1016/j.bmc.2011.11.022] |
| 3. Mahapatra DK, Bharti SK, Asati V.. (2015) Chalcone scaffolds as anti-infective agents: structural and molecular target perspectives., 101 [PMID:26188621] [10.1016/j.ejmech.2015.06.052] |
| 4. Chen Z, Marcé P, Resende R, Alzari PM, Frasch AC, van den Elsen JMH, Crennell SJ, Watts AG.. (2018) The synthesis and kinetic evaluation of aryl α-aminophosphonates as novel inhibitors of T. cruzi trans-sialidase., 158 [PMID:30199703] [10.1016/j.ejmech.2018.08.089] |
| 5. (2013) Method for screening anti-cancer compounds inhibiting function of TM4SF5 and anti-cancer composition containing chalcone compounds, |
| 6. Luthra T,Banothu V,Adepally U,Kumar K,M S,Chakrabarti S,Maddi SR,Sen S. (2020) Discovery of novel pyrido-pyrrolidine hybrid compounds as alpha-glucosidase inhibitors and alternative agent for control of type 1 diabetes., 188 [PMID:31927314] [10.1016/j.ejmech.2020.112034] |
Source
Source(2):