ID: ALA314175
Chembl Id: CHEMBL314175
PubChem CID: 14991440
Max Phase: Preclinical
Molecular Formula: C5H8N2O6S
Molecular Weight: 224.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)NC(=O)CNC(=O)C(=O)O
Standard InChI: InChI=1S/C5H8N2O6S/c1-14(12,13)7-3(8)2-6-4(9)5(10)11/h2H2,1H3,(H,6,9)(H,7,8)(H,10,11)
Standard InChI Key: KDUKGYYYMCPDRY-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: 224.19 | Molecular Weight (Monoisotopic): 224.0103 | AlogP: -2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 129.64 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.12 | CX Basic pKa: ┄ | CX LogP: -2.69 | CX LogD: -7.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.45 | Np Likeness Score: -0.69 |
| 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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