| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4162427
Max Phase: Preclinical
Molecular Formula: C10H22N4O7S
Molecular Weight: 342.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H](CNS(=O)(=O)CCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H22N4O7S/c1-20-9-8(17)7(16)6(15)5(21-9)4-14-22(18,19)3-2-13-10(11)12/h5-9,14-17H,2-4H2,1H3,(H4,11,12,13)/t5-,6-,7+,8-,9+/m1/s1
Standard InChI Key: PFCWWPYMNHLUBM-ZEBDFXRSSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 342.37 | Molecular Weight (Monoisotopic): 342.1209 | AlogP: -4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 187.22 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.34 | CX Basic pKa: 11.62 | CX LogP: -4.41 | CX LogD: -6.06 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.18 | Np Likeness Score: 0.63 |
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):