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ID: ALA4159624
Max Phase: Preclinical
Molecular Formula: C10H17NO5S
Molecular Weight: 263.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H](CSCCC#N)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H17NO5S/c1-15-10-9(14)8(13)7(12)6(16-10)5-17-4-2-3-11/h6-10,12-14H,2,4-5H2,1H3/t6-,7-,8+,9-,10+/m1/s1
Standard InChI Key: XRCNEXYBECNMJZ-SPFKKGSWSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
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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: 263.31 | Molecular Weight (Monoisotopic): 263.0827 | AlogP: -0.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: -1.14 | CX LogD: -1.14 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 1.06 |
References
| 1. Alencar N, Sola I, Linares M, Juárez-Jiménez J, Pont C, Viayna A, Vílchez D, Sampedro C, Abad P, Pérez-Benavente S, Lameira J, Bautista JM, Muñoz-Torrero D, Luque FJ.. (2018) First homology model of Plasmodium falciparum glucose-6-phosphate dehydrogenase: Discovery of selective substrate analog-based inhibitors as novel antimalarial agents., 146 [PMID:29407943] [10.1016/j.ejmech.2018.01.044] |
| 2. 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] |
Source
Source(1):