ID: ALA314979
Chembl Id: CHEMBL314979
Cas Number: 141635-12-3
PubChem CID: 14985594
Max Phase: Preclinical
Molecular Formula: C5H7NO5
Molecular Weight: 161.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(NC(=O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C5H7NO5/c1-2(4(8)9)6-3(7)5(10)11/h2H,1H3,(H,6,7)(H,8,9)(H,10,11)
Standard InChI Key: TZPZMVZGJVYAML-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: 161.11 | Molecular Weight (Monoisotopic): 161.0324 | AlogP: -1.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.45 | CX Basic pKa: ┄ | CX LogP: -0.80 | CX LogD: -7.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.43 | 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] |
| 2. Vasta JD, Raines RT.. (2018) Collagen Prolyl 4-Hydroxylase as a Therapeutic Target., 61 (23): [PMID:29986141] [10.1021/acs.jmedchem.8b00822] |
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