5-Methyl-6-(1-(6-(pyridin-4-yl)-1H-imidazo[4,5-b]pyrazin-1-yl)ethyl)quinoline

ID: ALA4521693

PubChem CID: 141370343

Max Phase: Preclinical

Molecular Formula: C22H18N6

Molecular Weight: 366.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(C)n2cnc3ncc(-c4ccncc4)nc32)ccc2ncccc12

Standard InChI:  InChI=1S/C22H18N6/c1-14-17(5-6-19-18(14)4-3-9-24-19)15(2)28-13-26-21-22(28)27-20(12-25-21)16-7-10-23-11-8-16/h3-13,15H,1-2H3

Standard InChI Key:  JVGKUMHPYPYEAK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.1526   -7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8607   -8.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8589   -6.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5675   -7.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3446   -6.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9454   -8.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2853   -7.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6842   -7.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4465   -8.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388   -7.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0302   -9.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425   -9.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4472   -9.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521693

   ---

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: 366.43

Molecular Weight (Monoisotopic): 366.1593

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.03

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.05

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