ID: ALA2420017
Chembl Id: CHEMBL2420017
PubChem CID: 72164212
Max Phase: Preclinical
Molecular Formula: C10H15NO4
Molecular Weight: 213.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N1C=C(C(=O)OC)CCC1
Standard InChI: InChI=1S/C10H15NO4/c1-3-15-10(13)11-6-4-5-8(7-11)9(12)14-2/h7H,3-6H2,1-2H3
Standard InChI Key: FPHUBUVQPCPZPE-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: 213.23 | Molecular Weight (Monoisotopic): 213.1001 | AlogP: 1.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.84 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.07 | CX LogD: 1.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.65 | Np Likeness Score: 0.06 |
| 1. Long S, Stefani FR, Biondi S, Ghiselli G, Panunzio M.. (2013) N-Heteroarylmethyl-5-hydroxy-1,2,5,6-tetrahydropyridine-3-carboxylic acid a novel scaffold for the design of uncompetitive α-glucosidase inhibitors., 21 (18): [PMID:23910991] [10.1016/j.bmc.2013.07.012] |
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