ID: ALA89286
Chembl Id: CHEMBL89286
PubChem CID: 14991438
Max Phase: Preclinical
Molecular Formula: C5H7NO5
Molecular Weight: 161.11
Molecule Type: Small molecule
Associated Items:
Synonyms: N-Carboxymethyl-Oxalamic Acid Methyl Ester | CHEMBL89286|N-Carboxymethyl-oxalamic acid methyl ester|SCHEMBL16133035|BDBM50299125|2-(2-methoxy-2-oxoacetamido)acetic acid
Canonical SMILES: COC(=O)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C5H7NO5/c1-11-5(10)4(9)6-2-3(7)8/h2H2,1H3,(H,6,9)(H,7,8)
Standard InChI Key: SDXQWITYGOFRJF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 161.11 | Molecular Weight (Monoisotopic): 161.0324 | AlogP: -1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.32 | CX Basic pKa: ┄ | CX LogP: -0.99 | CX LogD: -4.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.37 | Np Likeness Score: -0.03 |
| 1. Cunliffe CJ, Franklin TJ, Hales NJ, Hill GB.. (1992) Novel inhibitors of prolyl 4-hydroxylase. 3. Inhibition by the substrate analogue N-oxaloglycine and its derivatives., 35 (14): [PMID:1321909] [10.1021/jm00092a016] |
| 2. Mecinović J, Loenarz C, Chowdhury R, Schofield CJ.. (2009) 2-Oxoglutarate analogue inhibitors of prolyl hydroxylase domain 2., 19 (21): [PMID:19775891] [10.1016/j.bmcl.2009.09.005] |
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