ID: ALA5202473
Chembl Id: CHEMBL5202473
PubChem CID: 168292694
Max Phase: Preclinical
Molecular Formula: C10H21N3O7S
Molecular Weight: 327.36
Associated Items:
Canonical SMILES: CO[C@H]1O[C@H](CS(=O)(=O)CCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H21N3O7S/c1-19-9-8(16)7(15)6(14)5(20-9)4-21(17,18)3-2-13-10(11)12/h5-9,14-16H,2-4H2,1H3,(H4,11,12,13)/t5-,6-,7+,8-,9+/m1/s1
Standard InChI Key: NULUEYPOJZTTTR-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: 327.36 | Molecular Weight (Monoisotopic): 327.1100 | AlogP: -3.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 175.19 | Molecular Species: BASE | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 11.60 | CX LogP: -4.28 | CX LogD: -6.31 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.21 | Np Likeness Score: 1.10 |
| 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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