2-(4-(1-(1-(5,7-Difluoroquinolin-6-yl)ethyl)-1H-imidazo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol

ID: ALA4483314

PubChem CID: 141456400

Max Phase: Preclinical

Molecular Formula: C21H17F2N7O

Molecular Weight: 421.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cnn(CCO)c3)nc21

Standard InChI:  InChI=1S/C21H17F2N7O/c1-12(18-15(22)7-16-14(19(18)23)3-2-4-24-16)30-11-26-20-21(30)28-17(9-25-20)13-8-27-29(10-13)5-6-31/h2-4,7-12,31H,5-6H2,1H3

Standard InChI Key:  DXDGGLYIMKLRQD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.0181   -7.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8030   -8.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2803   -7.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7360   -8.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1349   -7.8383    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5669  -10.6073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6473   -7.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 29  1  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483314

   ---

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: 421.41

Molecular Weight (Monoisotopic): 421.1463

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 94.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.76

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.43

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