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

ID: ALA2251440

Chembl Id: CHEMBL2251440

PubChem CID: 76333594

Max Phase: Preclinical

Molecular Formula: C19H19ClN2O5S2

Molecular Weight: 454.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3cccs3)n2O)c1Cl

Standard InChI:  InChI=1S/C19H19ClN2O5S2/c1-4-27-18-14(29(25,26)5-2)9-8-12(15(18)20)17(23)16-11(3)21-19(22(16)24)13-7-6-10-28-13/h6-10,24H,4-5H2,1-3H3

Standard InChI Key:  UDTITBJIFNFVSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251440

   (2-Chloro-3-ethoxy-4-ethylsulfonylphenyl)-(3-hydroxy-5-methyl-2-thiophen-2-ylimidazol-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: 454.96

Molecular Weight (Monoisotopic): 454.0424

AlogP: 4.23

#Rotatable Bonds: 7

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.13

CX Basic pKa: 2.17

CX LogP: 2.65

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.52

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