ID: ALA2420012
Chembl Id: CHEMBL2420012
PubChem CID: 72164326
Max Phase: Preclinical
Molecular Formula: C13H14NNaO2
Molecular Weight: 217.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([O-])C1=CCCN(Cc2ccccc2)C1.[Na+]
Standard InChI: InChI=1S/C13H15NO2.Na/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;/h1-3,5-7H,4,8-10H2,(H,15,16);/q;+1/p-1
Standard InChI Key: VLYYCXLTHACEMQ-UHFFFAOYSA-M
| 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: 217.27 | Molecular Weight (Monoisotopic): 217.1103 | AlogP: 1.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.59 | CX Basic pKa: 8.94 | CX LogP: -0.73 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.84 | 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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