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Di-tert-butyl (S)-4-methylene-5-oxopyrrolidine-1,2-dicarboxylate ID: ALA5267227
Chembl Id: CHEMBL5267227
Max Phase: Preclinical
Molecular Formula: C15H23NO5
Molecular Weight: 297.35
Associated Items:
Names and Identifiers Canonical SMILES: C=C1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
Standard InChI: InChI=1S/C15H23NO5/c1-9-8-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h10H,1,8H2,2-7H3/t10-/m0/s1
Standard InChI Key: JWWRGCRTSGYSDU-JTQLQIEISA-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: 297.35Molecular Weight (Monoisotopic): 297.1576AlogP: 2.42#Rotatable Bonds: 1Polar Surface Area: 72.91Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.42CX LogD: 2.42Aromatic Rings: ┄Heavy Atoms: 21QED Weighted: 0.55Np Likeness Score: -0.03
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 ]