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ID: ALA2347135
Max Phase: Preclinical
Molecular Formula: C18H17BrN2O4S
Molecular Weight: 437.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCCBr)C3=O)cc1
Standard InChI: InChI=1S/C18H17BrN2O4S/c1-12-3-6-14(7-4-12)26(24,25)20-13-5-8-15-16(11-13)18(23)21(17(15)22)10-2-9-19/h3-8,11,20H,2,9-10H2,1H3
Standard InChI Key: PPPDSCDFUQFYPH-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: 437.32 | Molecular Weight (Monoisotopic): 436.0092 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.56 |
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):