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3-Hydroxy-2-phenyl-propionic acid 8-aza-bicyclo[3.2.1]oct-3-yl ester oxalate salt ID: ALA1160148
Chembl Id: CHEMBL1160148
PubChem CID: 46905331
Max Phase: Preclinical
Molecular Formula: C18H23NO7
Molecular Weight: 275.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)C(=O)O.O=C(OC1CC2CCC(C1)N2)C(CO)c1ccccc1
Standard InChI: InChI=1S/C16H21NO3.C2H2O4/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12;3-1(4)2(5)6/h1-5,12-15,17-18H,6-10H2;(H,3,4)(H,5,6)
Standard InChI Key: GLBFMUAKDXGKCC-UHFFFAOYSA-N
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: 275.35Molecular Weight (Monoisotopic): 275.1521AlogP: 1.59#Rotatable Bonds: 4Polar Surface Area: 58.56Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 11.02CX LogP: 1.19CX LogD: -1.90Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.82Np Likeness Score: 1.08
References 1. Gualtieri F, Conti G, Dei S, Giovannoni MP, Nannucci F, Romanelli MN, Scapecchi S, Teodori E, Fanfani L, Ghelardini C.. (1994) Presynaptic cholinergic modulators as potent cognition enhancers and analgesic drugs. 1. Tropic and 2-phenylpropionic acid esters., 37 (11): [PMID:8201605 ] [10.1021/jm00037a022 ]