ID: ALA92161
Chembl Id: CHEMBL92161
Cas Number: 103-97-9
PubChem CID: 66901
Max Phase: Preclinical
Molecular Formula: C10H14N2O2
Molecular Weight: 194.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(NC(=O)CN)cc1
Standard InChI: InChI=1S/C10H14N2O2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7,11H2,1H3,(H,12,13)
Standard InChI Key: LQJARUQXWJSDFL-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: 194.23 | Molecular Weight (Monoisotopic): 194.1055 | AlogP: 0.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.98 | CX LogP: 0.49 | CX LogD: -0.19 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.75 | Np Likeness Score: -1.55 |
| 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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