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5-(2-Carboxyethyl)-3-hydroxy-2-methylisonicotinic acid ID: ALA2376121
Chembl Id: CHEMBL2376121
PubChem CID: 54592039
Max Phase: Preclinical
Molecular Formula: C10H11NO5
Molecular Weight: 225.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncc(CCC(=O)O)c(C(=O)O)c1O
Standard InChI: InChI=1S/C10H11NO5/c1-5-9(14)8(10(15)16)6(4-11-5)2-3-7(12)13/h4,14H,2-3H2,1H3,(H,12,13)(H,15,16)
Standard InChI Key: WTOGZNFFNWMABF-UHFFFAOYSA-N
Associated Targets(Human) 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: 225.20Molecular Weight (Monoisotopic): 225.0637AlogP: 0.81#Rotatable Bonds: 4Polar Surface Area: 107.72Molecular Species: ACIDHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.41CX Basic pKa: 4.70CX LogP: -0.33CX LogD: -5.83Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.70Np Likeness Score: 0.38
References 1. Jung KY, Cho JH, Lee JS, Kim HJ, Kim YC.. (2013) Synthesis and structure-activity relationships of carboxylic acid derivatives of pyridoxal as P2X receptor antagonists., 21 (9): [PMID:23510563 ] [10.1016/j.bmc.2013.01.073 ]