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2-(3-Methyl-2,5-dioxo-pyrrolidin-1-yl)-benzoic acid 1-(3-phenyl-propyl)-piperidin-3-ylmethyl ester ID: ALA75767
Chembl Id: CHEMBL75767
PubChem CID: 44312874
Max Phase: Preclinical
Molecular Formula: C27H32N2O4
Molecular Weight: 448.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O
Standard InChI: InChI=1S/C27H32N2O4/c1-20-17-25(30)29(26(20)31)24-14-6-5-13-23(24)27(32)33-19-22-12-8-16-28(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,20,22H,7-8,11-12,15-19H2,1H3
Standard InChI Key: NRYVVKQFWADNAT-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: 448.56Molecular Weight (Monoisotopic): 448.2362AlogP: 4.09#Rotatable Bonds: 8Polar Surface Area: 66.92Molecular Species: BASEHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.61CX LogP: 4.42CX LogD: 2.23Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.45Np Likeness Score: -0.26
References 1. Bergmeier SC, Lapinsky DJ, Free RB, McKay DB.. (1999) Ring E analogs of methyllycaconitine (MLA) as novel nicotinic antagonists., 9 (15): [PMID:10465558 ] [10.1016/s0960-894x(99)00378-9 ]