| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160943
Max Phase: Preclinical
Molecular Formula: C7H17O9P
Molecular Weight: 276.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)(C(O)CO[PH](O)(O)O)C(O)CC(=O)O
Standard InChI: InChI=1S/C7H17O9P/c1-7(12,4(8)2-6(10)11)5(9)3-16-17(13,14)15/h4-5,8-9,12-15,17H,2-3H2,1H3,(H,10,11)
Standard InChI Key: NNNGSXAZIPNULY-UHFFFAOYSA-N
Associated Targets(Human)
6-phosphogluconate dehydrogenase 58 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 276.18 | Molecular Weight (Monoisotopic): 276.0610 | AlogP: -2.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.91 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: -3.66 | CX LogD: -6.78 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.25 | Np Likeness Score: 0.49 |
References
| 1. Dardonville C, Rinaldi E, Barrett MP, Brun R, Gilbert IH, Hanau S.. (2004) Selective inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase by high-energy intermediate and transition-state analogues., 47 (13): [PMID:15189039] [10.1021/jm031066i] |
Source
Source(1):