ID: ALA1952349
Chembl Id: CHEMBL1952349
PubChem CID: 57393047
Max Phase: Preclinical
Molecular Formula: C6H13NNaO7P
Molecular Weight: 243.15
Molecule Type: Small molecule
Associated Items:
Synonyms: Sodium 4-(N,2-Dihydroxyacetamido)Butyl Hydrogenphosphate | CHEMBL1952349|Sodium 4-(N,2-Dihydroxyacetamido)Butyl Hydrogenphosphate
Canonical SMILES: O=C(CO)N(O)CCCCOP(=O)([O-])O.[Na+]
Standard InChI: InChI=1S/C6H14NO7P.Na/c8-5-6(9)7(10)3-1-2-4-14-15(11,12)13;/h8,10H,1-5H2,(H2,11,12,13);/q;+1/p-1
Standard InChI Key: WQPBPEYXPHZVBP-UHFFFAOYSA-M
| 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: Small molecule | 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: 243.15 | Molecular Weight (Monoisotopic): 243.0508 | AlogP: -0.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.53 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.80 | CX Basic pKa: ┄ | CX LogP: -1.86 | CX LogD: -4.97 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.20 | Np Likeness Score: 0.89 |
| 1. Desvergnes S, Courtiol-Legourd S, Daher R, Dabrowski M, Salmon L, Therisod M.. (2012) Synthesis and evaluation of malonate-based inhibitors of phosphosugar-metabolizing enzymes: class II fructose-1,6-bis-phosphate aldolases, type I phosphomannose isomerase, and phosphoglucose isomerase., 20 (4): [PMID:22269276] [10.1016/j.bmc.2011.12.050] |
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