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(S)-1-tert-butyl 2-ethyl 4-methylene-5-oxopyrrolidine-1,2-dicarboxylate ID: ALA5275156
Chembl Id: CHEMBL5275156
Max Phase: Preclinical
Molecular Formula: C13H19NO5
Molecular Weight: 269.30
Associated Items:
Names and Identifiers Canonical SMILES: C=C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
Standard InChI: InChI=1S/C13H19NO5/c1-6-18-11(16)9-7-8(2)10(15)14(9)12(17)19-13(3,4)5/h9H,2,6-7H2,1,3-5H3/t9-/m0/s1
Standard InChI Key: NGSIOTDHXWVALV-VIFPVBQESA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 269.30Molecular Weight (Monoisotopic): 269.1263AlogP: 1.64#Rotatable Bonds: 2Polar Surface Area: 72.91Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.73CX LogD: 1.73Aromatic Rings: ┄Heavy Atoms: 19QED Weighted: 0.56Np Likeness Score: -0.23
References 1. Khan MIH, Mahdi F, Penfornis P, Akins NS, Hossain MI, Kim SJ, Sulochana SP, Adam AT, Tran TD, Tan C, Paolo Claudio P, Paris JJ, Le HV.. (2023) Synthesis and biological evaluation of tert-butyl ester and ethyl ester prodrugs of L-γ-methyleneglutamic acid amides for cancer., 78 [PMID:36603398 ] [10.1016/j.bmc.2022.117137 ]