| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347149
Max Phase: Preclinical
Molecular Formula: C23H21N3O6S
Molecular Weight: 467.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCNc2ccc(O)c(O)c2)C3=O)cc1
Standard InChI: InChI=1S/C23H21N3O6S/c1-14-2-6-17(7-3-14)33(31,32)25-16-4-8-18-19(12-16)23(30)26(22(18)29)11-10-24-15-5-9-20(27)21(28)13-15/h2-9,12-13,24-25,27-28H,10-11H2,1H3
Standard InChI Key: PTGOOAZWQSZJMK-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 467.50 | Molecular Weight (Monoisotopic): 467.1151 | AlogP: 2.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: 5.58 | CX LogP: 2.59 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: -1.19 |
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):