(R)-2-((4-chloro-2-hydroxy-3-(isopropylsulfonyl)phenyl)amino)-5-cyclohexyl-1,5-dihydro-4H-imidazol-4-one

ID: ALA4742368

Chembl Id: CHEMBL4742368

PubChem CID: 162646828

Max Phase: Preclinical

Molecular Formula: C18H24ClN3O4S

Molecular Weight: 413.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](C3CCCCC3)N2)c1O

Standard InChI:  InChI=1S/C18H24ClN3O4S/c1-10(2)27(25,26)16-12(19)8-9-13(15(16)23)20-18-21-14(17(24)22-18)11-6-4-3-5-7-11/h8-11,14,23H,3-7H2,1-2H3,(H2,20,21,22,24)/t14-/m1/s1

Standard InChI Key:  JJJRSKYLYIDEHO-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4742368

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 413.93

Molecular Weight (Monoisotopic): 413.1176

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 107.86

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.31

CX Basic pKa: 4.00

CX LogP: 3.66

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.71

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]

Source

Source(1):

• Scientific Literature