ID: ALA302214
Chembl Id: CHEMBL302214
PubChem CID: 353628
Max Phase: Preclinical
Molecular Formula: C6H14NO7PS
Molecular Weight: 275.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(N)(CCS(=O)(=O)CP(=O)(O)O)C(=O)O
Standard InChI: InChI=1S/C6H14NO7PS/c1-6(7,5(8)9)2-3-16(13,14)4-15(10,11)12/h2-4,7H2,1H3,(H,8,9)(H2,10,11,12)
Standard InChI Key: OFAHKLFJNFAKGO-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: 275.22 | Molecular Weight (Monoisotopic): 275.0229 | AlogP: -1.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.99 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.25 | CX Basic pKa: 9.00 | CX LogP: -4.52 | CX LogD: -7.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.44 | Np Likeness Score: 0.22 |
| 1. Farrington GK, Kumar A, Wedler FC.. (1987) Design and synthesis of phosphonate inhibitors of glutamine synthetase., 30 (11): [PMID:2889829] [10.1021/jm00394a022] |
Source(1):
