ID: ALA330745
Chembl Id: CHEMBL330745
PubChem CID: 14991437
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(=O)NCC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C12H13NO5/c1-17-12(16)11(15)13-7-10(14)18-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
Standard InChI Key: NKXFAVUSFXYMQM-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: 0.02 | #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: 11.34 | CX Basic pKa: ┄ | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: -0.59 |
| 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] |
Source(1):
