2-((4-Chloro-2-hydroxy-3-(isopropylsulfonyl)phenyl)amino)-5-propyl-1,5-dihydro-4H-imidazol-4-one

ID: ALA4793352

Chembl Id: CHEMBL4793352

PubChem CID: 162673727

Max Phase: Preclinical

Molecular Formula: C15H20ClN3O4S

Molecular Weight: 373.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O

Standard InChI:  InChI=1S/C15H20ClN3O4S/c1-4-5-11-14(21)19-15(18-11)17-10-7-6-9(16)13(12(10)20)24(22,23)8(2)3/h6-8,11,20H,4-5H2,1-3H3,(H2,17,18,19,21)

Standard InChI Key:  VQIZKWDESWYSIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793352

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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: 373.86

Molecular Weight (Monoisotopic): 373.0863

AlogP: 2.29

#Rotatable Bonds: 5

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: 3.89

CX LogP: 2.87

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.81

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