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

ID: ALA2251442

Chembl Id: CHEMBL2251442

PubChem CID: 76311889

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O5S

Molecular Weight: 448.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3ccccc3)n2O)c1Cl

Standard InChI:  InChI=1S/C21H21ClN2O5S/c1-4-29-20-16(30(27,28)5-2)12-11-15(17(20)22)19(25)18-13(3)23-21(24(18)26)14-9-7-6-8-10-14/h6-12,26H,4-5H2,1-3H3

Standard InChI Key:  XKXSGXWHGFFNEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251442

   (2-Chloro-3-ethoxy-4-ethylsulfonylphenyl)-(3-hydroxy-5-methyl-2-phenylimidazol-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: 448.93

Molecular Weight (Monoisotopic): 448.0860

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: 2.84

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.15

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