ID: ALA88791
Chembl Id: CHEMBL88791
PubChem CID: 44322927
Max Phase: Preclinical
Molecular Formula: C8H13NO5
Molecular Weight: 203.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(=O)NCC(C)C(=O)OC
Standard InChI: InChI=1S/C8H13NO5/c1-5(7(11)13-2)4-9-6(10)8(12)14-3/h5H,4H2,1-3H3,(H,9,10)
Standard InChI Key: VHQSUHKGFAKXMO-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: 203.19 | Molecular Weight (Monoisotopic): 203.0794 | AlogP: -0.92 | #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: 11.96 | CX Basic pKa: ┄ | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.47 | Np Likeness Score: 0.04 |
| 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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