(2-Chloro-4-ethanesulfonyl-3-ethoxy-phenyl)-[2-(2,4-dichlorophenyl)-3-hydroxy-5-methyl-3H-imidazol-4-yl]-methanone

ID: ALA2251443

Chembl Id: CHEMBL2251443

PubChem CID: 76311890

Max Phase: Preclinical

Molecular Formula: C21H19Cl3N2O5S

Molecular Weight: 517.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3ccc(Cl)cc3Cl)n2O)c1Cl

Standard InChI:  InChI=1S/C21H19Cl3N2O5S/c1-4-31-20-16(32(29,30)5-2)9-8-14(17(20)24)19(27)18-11(3)25-21(26(18)28)13-7-6-12(22)10-15(13)23/h6-10,28H,4-5H2,1-3H3

Standard InChI Key:  MLVYFPIJOJSTIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251443

   (2-Chloro-3-ethoxy-4-ethylsulfonylphenyl)-[2-(2,4-dichlorophenyl)-3-hydroxy-5-methylimidazol-4-yl]methanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 517.82

Molecular Weight (Monoisotopic): 516.0080

AlogP: 5.48

#Rotatable Bonds: 7

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.38

CX Basic pKa: 2.61

CX LogP: 4.08

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.23

References

1. Witschel M..  (2009)  Design, synthesis and herbicidal activity of new iron chelating motifs for HPPD-inhibitors.,  17  (12): [PMID:19028100] [10.1016/j.bmc.2008.11.006]

Source

Source(1):

• Scientific Literature