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)

Chrm5 Muscarinic acetylcholine receptor (91 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 275.35Molecular Weight (Monoisotopic): 275.1521AlogP: 1.59#Rotatable Bonds: 4
Polar 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: -1.90
Aromatic 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]

Source