ID: ALA62354
Chembl Id: CHEMBL62354
PubChem CID: 353627
Max Phase: Preclinical
Molecular Formula: C6H14NO6PS
Molecular Weight: 259.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(N)(CC[S+]([O-])CP(=O)(O)O)C(=O)O
Standard InChI: InChI=1S/C6H14NO6PS/c1-6(7,5(8)9)2-3-15(13)4-14(10,11)12/h2-4,7H2,1H3,(H,8,9)(H2,10,11,12)
Standard InChI Key: POGOJCXSUGLFOX-UHFFFAOYSA-N
| 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: 259.22 | Molecular Weight (Monoisotopic): 259.0279 | AlogP: -0.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 143.91 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.41 | CX Basic pKa: 9.39 | CX LogP: -4.52 | CX LogD: -7.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.36 | Np Likeness Score: 0.64 |
| 1. Farrington GK, Kumar A, Wedler FC.. (1987) Design and synthesis of phosphonate inhibitors of glutamine synthetase., 30 (11): [PMID:2889829] [10.1021/jm00394a022] |
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