ID: ALA91633
Chembl Id: CHEMBL91633
PubChem CID: 14991439
Max Phase: Preclinical
Molecular Formula: C6H10N2O6S
Molecular Weight: 238.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(=O)NCC(=O)NS(C)(=O)=O
Standard InChI: InChI=1S/C6H10N2O6S/c1-14-6(11)5(10)7-3-4(9)8-15(2,12)13/h3H2,1-2H3,(H,7,10)(H,8,9)
Standard InChI Key: XACUKMLITUICBQ-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: 238.22 | Molecular Weight (Monoisotopic): 238.0260 | AlogP: -2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.64 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.91 | CX Basic pKa: ┄ | CX LogP: -2.31 | CX LogD: -3.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.41 | Np Likeness Score: -0.80 |
| 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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