ID: ALA2420000
Chembl Id: CHEMBL2420000
PubChem CID: 72164457
Max Phase: Preclinical
Molecular Formula: C13H16N2O3
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=CC(O)CN(Cc2ccncc2)C1
Standard InChI: InChI=1S/C13H16N2O3/c1-18-13(17)11-6-12(16)9-15(8-11)7-10-2-4-14-5-3-10/h2-6,12,16H,7-9H2,1H3
Standard InChI Key: JWJFMODAYPULQJ-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: 248.28 | Molecular Weight (Monoisotopic): 248.1161 | AlogP: 0.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.95 | CX LogP: 0.24 | CX LogD: 0.11 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.11 |
| 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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