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(S)-5-benzyl-2-((4-chloro-2-hydroxy-3-(isopropylsulfonyl)phenyl)amino)-1,5-dihydro-4H-imidazol-4-one ID: ALA4760919
Chembl Id: CHEMBL4760919
PubChem CID: 162657640
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O4S
Molecular Weight: 421.91
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@H](Cc3ccccc3)N2)c1O
Standard InChI: InChI=1S/C19H20ClN3O4S/c1-11(2)28(26,27)17-13(20)8-9-14(16(17)24)21-19-22-15(18(25)23-19)10-12-6-4-3-5-7-12/h3-9,11,15,24H,10H2,1-2H3,(H2,21,22,23,25)/t15-/m0/s1
Standard InChI Key: CKOYOYZZWAJOMZ-HNNXBMFYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 421.91Molecular Weight (Monoisotopic): 421.0863AlogP: 2.74#Rotatable Bonds: 5Polar Surface Area: 107.86Molecular Species: ACIDHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.31CX Basic pKa: 3.92CX LogP: 3.56CX LogD: 2.48Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.64Np Likeness Score: -0.68
References 1. Che J,Wang Z,Shen Z,Zhuang W,Ying H,Hu Y,Hu Y,Xie X,Dong X. (2021) Discovery of 1,5-Dihydro-4H-imidazol-4-one Derivatives as Potent, Selective Antagonists of CXC Chemokine Receptor 2., 12 (5.0): [PMID:34055234 ] [10.1021/acsmedchemlett.1c00113 ]