2-(2-methoxyphenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole

ID: ALA4872006

PubChem CID: 164624734

Max Phase: Preclinical

Molecular Formula: C24H22N2O3

Molecular Weight: 386.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(-c3ccccc3OC)[nH]c2-c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C24H22N2O3/c1-27-18-12-8-16(9-13-18)22-23(17-10-14-19(28-2)15-11-17)26-24(25-22)20-6-4-5-7-21(20)29-3/h4-15H,1-3H3,(H,25,26)

Standard InChI Key:  QLRFSGDHYDVBLH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.2134   -8.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704   -8.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006   -7.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -8.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524   -7.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8652   -8.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6502   -8.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8236   -7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9020   -9.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938  -10.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9287  -10.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544  -10.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368  -10.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3517   -7.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3961   -6.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7818   -7.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573   -8.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   -6.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9793   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434  -11.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222  -11.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -7.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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  1 12  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  5 18  1  0
 11 24  1  0
 24 25  1  0
 15 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872006

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.45

Molecular Weight (Monoisotopic): 386.1630

AlogP: 5.44

#Rotatable Bonds: 6

Polar Surface Area: 56.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa: 4.68

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.57

References

1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

Source

Source(1):

• Scientific Literature