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

ID: ALA2251439

Chembl Id: CHEMBL2251439

PubChem CID: 76319115

Max Phase: Preclinical

Molecular Formula: C18H23ClN2O5S

Molecular Weight: 414.91

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H23ClN2O5S/c1-6-26-17-13(27(24,25)7-2)9-8-12(14(17)19)16(22)15-11(5)20-18(10(3)4)21(15)23/h8-10,23H,6-7H2,1-5H3

Standard InChI Key:  DLEGFAAXKJKAHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251439

   (2-Chloro-3-ethoxy-4-ethylsulfonylphenyl)-(3-hydroxy-5-methyl-2-propan-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: 414.91

Molecular Weight (Monoisotopic): 414.1016

AlogP: 3.63

#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: 9.98

CX Basic pKa: 3.63

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.11

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