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tert-Butyl (S)-4-methylene-5-oxopyrrolidine-2-carboxylate ID: ALA5277878
Chembl Id: CHEMBL5277878
Max Phase: Preclinical
Molecular Formula: C10H15NO3
Molecular Weight: 197.23
Associated Items:
Names and Identifiers Canonical SMILES: C=C1C[C@@H](C(=O)OC(C)(C)C)NC1=O
Standard InChI: InChI=1S/C10H15NO3/c1-6-5-7(11-8(6)12)9(13)14-10(2,3)4/h7H,1,5H2,2-4H3,(H,11,12)/t7-/m0/s1
Standard InChI Key: SPQUROAYSANKIQ-ZETCQYMHSA-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: 197.23Molecular Weight (Monoisotopic): 197.1052AlogP: 0.77#Rotatable Bonds: 1Polar Surface Area: 55.40Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.66CX Basic pKa: ┄CX LogP: 0.76CX LogD: 0.76Aromatic Rings: ┄Heavy Atoms: 14QED Weighted: 0.50Np Likeness Score: 0.45
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 ]