ID: ALA91587
Chembl Id: CHEMBL91587
PubChem CID: 14985599
Max Phase: Preclinical
Molecular Formula: C9H15NO5
Molecular Weight: 217.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CN(C)C(=O)C(=O)OCC
Standard InChI: InChI=1S/C9H15NO5/c1-4-14-7(11)6-10(3)8(12)9(13)15-5-2/h4-6H2,1-3H3
Standard InChI Key: XBIQPCJRKZTWAU-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: 217.22 | Molecular Weight (Monoisotopic): 217.0950 | AlogP: -0.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.09 | CX LogD: 0.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.47 | Np Likeness Score: -0.92 |
| 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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