ID: ALA196956
Chembl Id: CHEMBL196956
PubChem CID: 44405137
Max Phase: Preclinical
Molecular Formula: C5H12N2O4S
Molecular Weight: 196.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(NS(=O)(=O)C(C)N)C(=O)O
Standard InChI: InChI=1S/C5H12N2O4S/c1-3(5(8)9)7-12(10,11)4(2)6/h3-4,7H,6H2,1-2H3,(H,8,9)
Standard InChI Key: HIQUFFOQZFVHEN-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: 196.23 | Molecular Weight (Monoisotopic): 196.0518 | AlogP: -1.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.07 | CX Basic pKa: 5.74 | CX LogP: -3.66 | CX LogD: -4.84 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.52 | Np Likeness Score: -0.37 |
| 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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