| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2347145
Max Phase: Preclinical
Molecular Formula: C22H18N2O6S
Molecular Weight: 438.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(O)c(O)c2)C3=O)cc1
Standard InChI: InChI=1S/C22H18N2O6S/c1-13-2-6-16(7-3-13)31(29,30)23-15-5-8-17-18(11-15)22(28)24(21(17)27)12-14-4-9-19(25)20(26)10-14/h2-11,23,25-26H,12H2,1H3
Standard InChI Key: AJGBLFFSLGNZHK-UHFFFAOYSA-N
Associated Targets(non-human)
Lactase-glycosylceramidase 87 Activities
Acidic alpha-glucosidase 551 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 438.46 | Molecular Weight (Monoisotopic): 438.0886 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 124.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.14 |
References
| 1. Bian X, Wang Q, Ke C, Zhao G, Li Y.. (2013) A new series of N2-substituted-5-(p-toluenesulfonylamino)phthalimide analogues as α-glucosidase inhibitors., 23 (7): [PMID:23466232] [10.1016/j.bmcl.2013.02.011] |
Source
Source(1):