8-fluoro-6-(1-(6-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyrazin-1-yl)ethyl)quinoline

ID: ALA4483635

PubChem CID: 155540347

Max Phase: Preclinical

Molecular Formula: C20H16FN7

Molecular Weight: 373.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(c1cc(F)c2ncccc2c1)n1cnc2ncc(-c3cnn(C)c3)nc21

Standard InChI:  InChI=1S/C20H16FN7/c1-12(14-6-13-4-3-5-22-18(13)16(21)7-14)28-11-24-19-20(28)26-17(9-23-19)15-8-25-27(2)10-15/h3-12H,1-2H3

Standard InChI Key:  ZPZSPFAZOBJZJU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.2367  -11.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9447  -12.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9429  -10.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6515  -10.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6563  -11.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6458  -13.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4452  -12.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4251  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4937  -12.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5450  -13.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0294  -12.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8283  -12.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0861  -13.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8883  -13.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4335  -12.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1709  -12.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3693  -11.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8026  -14.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4483635

   ---

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: 373.40

Molecular Weight (Monoisotopic): 373.1451

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 74.31

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.12

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.74

References

1. Zhao F, Zhang J, Zhang L, Hao Y, Shi C, Xia G, Yu J, Liu Y..  (2016)  Discovery and optimization of a series of imidazo[4,5-b]pyrazine derivatives as highly potent and exquisitely selective inhibitors of the mesenchymal-epithelial transition factor (c-Met) protein kinase.,  24  (18): [PMID:27448775] [10.1016/j.bmc.2016.07.019]

Source

Source(1):

• Scientific Literature