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sodium 1-(pyridin-3-ylmethyl)-1,2,5,6-tetrahydropyridine-3-carboxylate ID: ALA2417577
Chembl Id: CHEMBL2417577
PubChem CID: 72164329
Max Phase: Preclinical
Molecular Formula: C12H13N2NaO2
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C([O-])C1=CCCN(Cc2cccnc2)C1.[Na+]
Standard InChI: InChI=1S/C12H14N2O2.Na/c15-12(16)11-4-2-6-14(9-11)8-10-3-1-5-13-7-10;/h1,3-5,7H,2,6,8-9H2,(H,15,16);/q;+1/p-1
Standard InChI Key: DQWPIBDVODQWDY-UHFFFAOYSA-M
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 218.26Molecular Weight (Monoisotopic): 218.1055AlogP: 1.30#Rotatable Bonds: 3Polar Surface Area: 53.43Molecular Species: ACIDHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.27CX Basic pKa: 8.02CX LogP: -1.95CX LogD: -2.02Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.83Np Likeness Score: -0.48
References 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 ]