ID: ALA5276874
Chembl Id: CHEMBL5276874
Max Phase: Preclinical
Molecular Formula: C12H13ClN2O4S2
Molecular Weight: 348.83
Associated Items:
Canonical SMILES: O=C1NC(=O)C2(CCCCC2)N1S(=O)(=O)c1ccc(Cl)s1
Standard InChI: InChI=1S/C12H13ClN2O4S2/c13-8-4-5-9(20-8)21(18,19)15-11(17)14-10(16)12(15)6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,14,16,17)
Standard InChI Key: PZNRGZJUSHOGEP-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: 348.83 | Molecular Weight (Monoisotopic): 348.0005 | AlogP: 2.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.88 | CX Basic pKa: ┄ | CX LogP: 2.89 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -1.29 |
| 1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
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