ID: ALA5265775
Chembl Id: CHEMBL5265775
Max Phase: Preclinical
Molecular Formula: C13H25NO6S
Molecular Weight: 323.41
Associated Items:
Canonical SMILES: CCCS(=O)(=O)N1CCC2(CC1)OOC(C)(C(C)C)OO2
Standard InChI: InChI=1S/C13H25NO6S/c1-5-10-21(15,16)14-8-6-13(7-9-14)19-17-12(4,11(2)3)18-20-13/h11H,5-10H2,1-4H3
Standard InChI Key: HQMDNBCBGWSBCZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 323.41 | Molecular Weight (Monoisotopic): 323.1403 | AlogP: 1.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.30 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.50 |
| 1. Singh P, Sharma C, Sharma B, Mishra A, Agarwal D, Kannan D, Held J, Singh S, Awasthi SK.. (2022) N-sulfonylpiperidinedispiro-1,2,4,5-tetraoxanes exhibit potent in vitro antiplasmodial activity and in vivo efficacy in mice infected with P. berghei ANKA., 244 [PMID:36306538] [10.1016/j.ejmech.2022.114774] |
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