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ID: ALA2347143
Max Phase: Preclinical
Molecular Formula: C23H17N3O4S
Molecular Weight: 431.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C#N)cc2)C3=O)cc1
Standard InChI: InChI=1S/C23H17N3O4S/c1-15-2-9-19(10-3-15)31(29,30)25-18-8-11-20-21(12-18)23(28)26(22(20)27)14-17-6-4-16(13-24)5-7-17/h2-12,25H,14H2,1H3
Standard InChI Key: MAGJATWSBCVFNI-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: 431.47 | Molecular Weight (Monoisotopic): 431.0940 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -1.75 |
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):