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ID: ALA382280
Max Phase: Preclinical
Molecular Formula: C22H19NO4S
Molecular Weight: 393.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)cc3)c2)cc1
Standard InChI: InChI=1S/C22H19NO4S/c1-16-5-12-21(13-6-16)28(26,27)23-19-4-2-3-18(15-19)22(25)14-9-17-7-10-20(24)11-8-17/h2-15,23-24H,1H3/b14-9+
Standard InChI Key: ZSMBKKLWWRPLBX-NTEUORMPSA-N
Associated Targets(Human)
PC-3 (62116 Activities)
A549 (127892 Activities)
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HCT-15 (51914 Activities)
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TM4SF5 Tbio Transmembrane 4 L6 family member 5 (74 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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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: 393.46 | Molecular Weight (Monoisotopic): 393.1035 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.86 |
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. (2013) Method for screening anti-cancer compounds inhibiting function of TM4SF5 and anti-cancer composition containing chalcone compounds, |
| 3. 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):