1-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl)-2-morpholinoethane-1,2-dione

ID: ALA5287281

Chembl Id: CHEMBL5287281

Max Phase: Preclinical

Molecular Formula: C22H18Cl3N3O3

Molecular Weight: 478.76

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)C(=O)N2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C22H18Cl3N3O3/c1-13-19(21(29)22(30)27-8-10-31-11-9-27)26-28(18-7-6-16(24)12-17(18)25)20(13)14-2-4-15(23)5-3-14/h2-7,12H,8-11H2,1H3

Standard InChI Key:  UWORPYSDZLKKIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287281

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.76

Molecular Weight (Monoisotopic): 477.0414

AlogP: 4.85

#Rotatable Bonds: 4

Polar Surface Area: 64.43

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.52

References

1. Yoon SH, Cho DY, Han JH, Choi DK, Kim E, Park JY..  (2023)  Synthesis of 1-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl)-2-morpholinoethane-1,2-dione analogues and their inhibitory activities with reduced cytotoxicity in lipopolysaccharide-induced BV2 cells.,  79  [PMID:36371018] [10.1016/j.bmcl.2022.129061]

Source

Source(1):

• Scientific Literature