ID: ALA90924
Chembl Id: CHEMBL90924
PubChem CID: 44322915
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc(NC(=O)C(=O)OC)cc1
Standard InChI: InChI=1S/C12H13NO5/c1-3-18-11(15)8-4-6-9(7-5-8)13-10(14)12(16)17-2/h4-7H,3H2,1-2H3,(H,13,14)
Standard InChI Key: RIUAUOKYXCJRIL-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: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 0.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.37 | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.83 |
| 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] |
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