2-(5-(6-Methylpyridin-2-yl)-4-(thieno[3,2-c]pyridin-2-yl)-1H-imidazol-1-yl)-N-phenylacetamide

ID: ALA4556543

PubChem CID: 155557094

Max Phase: Preclinical

Molecular Formula: C24H19N5OS

Molecular Weight: 425.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2c(-c3cc4cnccc4s3)cnn2CC(=O)Nc2ccccc2)n1

Standard InChI:  InChI=1S/C24H19N5OS/c1-16-6-5-9-20(27-16)24-19(22-12-17-13-25-11-10-21(17)31-22)14-26-29(24)15-23(30)28-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,28,30)

Standard InChI Key:  ZNGOLIHKEDJLJI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.9252  -12.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237  -12.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7108  -12.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823  -14.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432  -11.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872  -13.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2352  -11.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3649  -13.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757  -14.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802  -12.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8345  -14.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8354  -13.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114  -13.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279  -10.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658  -11.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119  -10.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211  -10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -9.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -9.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820  -10.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958  -10.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0
  2  6  1  0
  7  8  1  0
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  8 10  2  0
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  6  1  2  0
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  6 10  1  0
  4 12  1  0
  5  7  2  0
  1  5  1  0
 13 12  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
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 13 24  2  0
 24 27  1  0
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 25 13  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556543

   ---

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: 425.52

Molecular Weight (Monoisotopic): 425.1310

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.27

CX Basic pKa: 4.29

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.85

References

1. Zhu WJ, Cui BW, Wang HM, Nan JX, Piao HR, Lian LH, Jin CH..  (2019)  Design, synthesis, and antifibrosis evaluation of 4-(benzo-[c][1,2,5]thiadiazol-5-yl)-3(5)-(6-methyl- pyridin-2-yl)pyrazole and 3(5)-(6-methylpyridin- 2-yl)-4-(thieno-[3,2,-c]pyridin-2-yl)pyrazole derivatives.,  180  [PMID:31299584] [10.1016/j.ejmech.2019.07.013]

Source

Source(1):

• Scientific Literature