ID: ALA369985
Chembl Id: CHEMBL369985
PubChem CID: 44405136
Max Phase: Preclinical
Molecular Formula: C5H11NO5S
Molecular Weight: 197.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(OS(=O)(=O)C(C)N)C(=O)O
Standard InChI: InChI=1S/C5H11NO5S/c1-3(5(7)8)11-12(9,10)4(2)6/h3-4H,6H2,1-2H3,(H,7,8)
Standard InChI Key: WLLHLFWZFSKNJZ-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: 197.21 | Molecular Weight (Monoisotopic): 197.0358 | AlogP: -0.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.69 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.87 | CX Basic pKa: 5.28 | CX LogP: -2.84 | CX LogD: -4.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: 0.15 |
| 1. Yang KW, Golich FC, Sigdel TK, Crowder MW.. (2005) Phosphinate, sulfonate, and sulfonamidate dipeptides as potential inhibitors of Escherichia coli aminopeptidase N., 15 (23): [PMID:16168644] [10.1016/j.bmcl.2005.08.055] |
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