1-(2-(5-chloro-2-fluorophenyl)-5-methylpyridin-4-yl)-3-methyl-1H-imidazo[4,5-c]pyridin-2(3H)-one

ID: ALA4515962

PubChem CID: 155540194

Max Phase: Preclinical

Molecular Formula: C19H14ClFN4O

Molecular Weight: 368.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(C)c2cnccc21

Standard InChI:  InChI=1S/C19H14ClFN4O/c1-11-9-23-15(13-7-12(20)3-4-14(13)21)8-17(11)25-16-5-6-22-10-18(16)24(2)19(25)26/h3-10H,1-2H3

Standard InChI Key:  WWSVFSVYBGWGPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.5645  -11.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634  -12.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714  -12.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696  -11.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782  -11.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785  -12.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672  -10.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572  -12.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496  -12.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420  -12.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409  -13.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533  -14.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664  -14.0918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -9.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -9.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -9.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -8.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -9.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016  -10.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -8.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348  -12.4577    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6850  -11.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
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  8  9  2  0
  9 10  1  0
 10 11  2  0
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  2  8  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
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 17 18  2  0
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 20 21  1  0
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 15 23  2  0
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 10 25  1  0
  5 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515962

   ---

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: 368.80

Molecular Weight (Monoisotopic): 368.0840

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.59

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.43

References

1. Wang H, Lawson JD, Scorah N, Kamran R, Hixon MS, Atienza J, Dougan DR, Sabat M..  (2016)  Design, synthesis and optimization of novel Alk5 (activin-like kinase 5) inhibitors.,  26  (17): [PMID:27460209] [10.1016/j.bmcl.2016.07.030]

Source

Source(1):

• Scientific Literature