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ID: ALA4164794
Max Phase: Preclinical
Molecular Formula: C9H20N2O7S
Molecular Weight: 300.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H](CNS(=O)(=O)CCN)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H20N2O7S/c1-17-9-8(14)7(13)6(12)5(18-9)4-11-19(15,16)3-2-10/h5-9,11-14H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
Standard InChI Key: OYQRHZKVTNWARB-ZEBDFXRSSA-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: 300.33 | Molecular Weight (Monoisotopic): 300.0991 | AlogP: -3.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.34 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.58 | CX Basic pKa: 8.37 | CX LogP: -3.95 | CX LogD: -4.81 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.34 | Np Likeness Score: 0.82 |
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] |
Source
Source(1):