ID: ALA5190364
Chembl Id: CHEMBL5190364
PubChem CID: 168281188
Max Phase: Preclinical
Molecular Formula: C9H19NO7S
Molecular Weight: 285.32
Associated Items:
Canonical SMILES: CO[C@H]1O[C@H](CS(=O)(=O)CCN)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H19NO7S/c1-16-9-8(13)7(12)6(11)5(17-9)4-18(14,15)3-2-10/h5-9,11-13H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
Standard InChI Key: JIRJTFWMRNOCAG-ZEBDFXRSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.32 | Molecular Weight (Monoisotopic): 285.0882 | AlogP: -3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.22 | CX Basic pKa: 8.29 | CX LogP: -3.56 | CX LogD: -4.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.41 | Np Likeness Score: 1.34 |
| 1. Koperniku A, Garcia AA, Mochly-Rosen D.. (2022) Boosting the Discovery of Small Molecule Inhibitors of Glucose-6-Phosphate Dehydrogenase for the Treatment of Cancer, Infectious Diseases, and Inflammation., 65 (6.0): [PMID:35239352] [10.1021/acs.jmedchem.1c01577] |
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