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(+/-)-(3R,4S)-N-{[4-(dimethylamino)phenyl]methyl}-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide ID: ALA4435264
Chembl Id: CHEMBL4435264
PubChem CID: 155510888
Max Phase: Preclinical
Molecular Formula: C21H24F3N3O
Molecular Weight: 391.44
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C21H24F3N3O/c1-27(2)17-9-3-14(4-10-17)11-26-20(28)19-13-25-12-18(19)15-5-7-16(8-6-15)21(22,23)24/h3-10,18-19,25H,11-13H2,1-2H3,(H,26,28)/t18-,19+/m1/s1
Standard InChI Key: JIISCSXXHZUICM-MOPGFXCFSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 391.44Molecular Weight (Monoisotopic): 391.1871AlogP: 3.39#Rotatable Bonds: 5Polar Surface Area: 44.37Molecular Species: BASEHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.19CX LogP: 3.22CX LogD: 0.55Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.82Np Likeness Score: -0.99
References 1. Meyers MJ, Liu J, Xu J, Leng F, Guan J, Liu Z, McNitt SA, Qin L, Dai L, Ma H, Adah D, Zhao S, Li X, Polino AJ, Nasamu AS, Goldberg DE, Liu X, Lu Y, Tu Z, Chen X, Tortorella MD.. (2019) 4-Aryl Pyrrolidines as a Novel Class of Orally Efficacious Antimalarial Agents. Part 1: Evaluation of 4-Aryl- N-benzylpyrrolidine-3-carboxamides., 62 (7): [PMID:30856324 ] [10.1021/acs.jmedchem.8b01972 ] 2. Meyers MJ,Liu J,Liu Z,Ma H,Dai L,Adah D,Zhao S,Li X,Liu X,Lu Y,Huang Y,Tu Z,Chen X,Tortorella MD. (2019) 4-Aryl Pyrrolidines as Novel Orally Efficacious Antimalarial Agents. Part 2: 2-Aryl-N-(4-arylpyrrolidin-3-yl)acetamides., 10 (6.0): [PMID:31223456 ] [10.1021/acsmedchemlett.9b00123 ]