ID: ALA91020
Chembl Id: CHEMBL91020
PubChem CID: 44322914
Max Phase: Preclinical
Molecular Formula: C13H15NO5
Molecular Weight: 265.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(=O)NC(Cc1ccccc1)C(=O)OC
Standard InChI: InChI=1S/C13H15NO5/c1-18-12(16)10(14-11(15)13(17)19-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,15)
Standard InChI Key: CAUUPQLNYYFMOQ-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: 265.26 | Molecular Weight (Monoisotopic): 265.0950 | AlogP: 0.06 | #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: 11.38 | CX Basic pKa: ┄ | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -0.03 |
| 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):
