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5-phenyl-3-(4-(1-(p-tolyl)cyclopropane-1-carbonyl)piperazin-1-yl)oxazol-2(3H)-one ID: ALA5275934
Chembl Id: CHEMBL5275934
Max Phase: Preclinical
Molecular Formula: C24H25N3O3
Molecular Weight: 403.48
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(C2(C(=O)N3CCN(n4cc(-c5ccccc5)oc4=O)CC3)CC2)cc1
Standard InChI: InChI=1S/C24H25N3O3/c1-18-7-9-20(10-8-18)24(11-12-24)22(28)25-13-15-26(16-14-25)27-17-21(30-23(27)29)19-5-3-2-4-6-19/h2-10,17H,11-16H2,1H3
Standard InChI Key: CZSOFIVIJCNYFO-UHFFFAOYSA-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: 403.48Molecular Weight (Monoisotopic): 403.1896AlogP: 2.93#Rotatable Bonds: 4Polar Surface Area: 58.69Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.22CX LogD: 3.22Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.67Np Likeness Score: -0.76
References 1. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N.. (2023) Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship., 14 (1.0): [PMID:36655130 ] [10.1021/acsmedchemlett.2c00325 ]