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

Alternative Forms

  1. Parent:

    ALA5275934

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Associated Targets(Human)

GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 403.48Molecular Weight (Monoisotopic): 403.1896AlogP: 2.93#Rotatable Bonds: 4
Polar 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: 3.22
Aromatic 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]

Source