ID: ALA91199
Chembl Id: CHEMBL91199
Cas Number: 141724-22-3
PubChem CID: 14985598
Max Phase: Preclinical
Molecular Formula: C7H9NO5
Molecular Weight: 187.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(=O)N1CCCC1C(=O)O
Standard InChI: InChI=1S/C7H9NO5/c9-5(7(12)13)8-3-1-2-4(8)6(10)11/h4H,1-3H2,(H,10,11)(H,12,13)
Standard InChI Key: ULLHRTLURBDLBB-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: 187.15 | Molecular Weight (Monoisotopic): 187.0481 | AlogP: -0.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.91 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.54 | CX Basic pKa: ┄ | CX LogP: -0.53 | CX LogD: -7.40 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.52 | Np Likeness Score: -0.18 |
| 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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