ID: ALA330099
Chembl Id: CHEMBL330099
PubChem CID: 44322913
Max Phase: Preclinical
Molecular Formula: C10H17NO5
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(=O)NC(CC(C)C)C(=O)OC
Standard InChI: InChI=1S/C10H17NO5/c1-6(2)5-7(9(13)15-3)11-8(12)10(14)16-4/h6-7H,5H2,1-4H3,(H,11,12)
Standard InChI Key: CWKLZJLKXISRCM-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: 231.25 | Molecular Weight (Monoisotopic): 231.1107 | AlogP: -0.14 | #Rotatable Bonds: 4 |
| 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: 11.46 | CX Basic pKa: ┄ | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.54 | Np Likeness Score: 0.14 |
| 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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