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

ID: ALA4747035

Chembl Id: CHEMBL4747035

PubChem CID: 162650232

Max Phase: Preclinical

Molecular Formula: C16H22ClN3O4S

Molecular Weight: 387.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O

Standard InChI:  InChI=1S/C16H22ClN3O4S/c1-4-5-6-12-15(22)20-16(19-12)18-11-8-7-10(17)14(13(11)21)25(23,24)9(2)3/h7-9,12,21H,4-6H2,1-3H3,(H2,18,19,20,22)

Standard InChI Key:  TUBKLVCANLXURD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4747035

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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: 387.89

Molecular Weight (Monoisotopic): 387.1020

AlogP: 2.68

#Rotatable Bonds: 6

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: 3.90

CX LogP: 3.31

CX LogD: 2.23

Aromatic Rings: 1

Heavy Atoms: 25

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