(2-Chloro-4-ethanesulfonyl-3-ethoxy-phenyl)-[3-hydroxy-5-methyl-2-(1-methyl-1H-pyrrol-2-yl)-3H-imidazol-4-yl]-methanone

ID: ALA2251441

Chembl Id: CHEMBL2251441

PubChem CID: 76322780

Max Phase: Preclinical

Molecular Formula: C20H22ClN3O5S

Molecular Weight: 451.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3cccn3C)n2O)c1Cl

Standard InChI:  InChI=1S/C20H22ClN3O5S/c1-5-29-19-15(30(27,28)6-2)10-9-13(16(19)21)18(25)17-12(3)22-20(24(17)26)14-8-7-11-23(14)4/h7-11,26H,5-6H2,1-4H3

Standard InChI Key:  XXJGRUKZHWSFJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251441

   (2-Chloro-3-ethoxy-4-ethylsulfonylphenyl)-[3-hydroxy-5-methyl-2-(1-methylpyrrol-2-yl)imidazol-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: 451.93

Molecular Weight (Monoisotopic): 451.0969

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 103.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.32

CX Basic pKa: 2.51

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.25

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