5,7-Difluoro-6-(1-(6-(quinolin-3-yl)-1H-imidazo[4,5-b]pyrazin-1-yl)ethyl)quinoline

ID: ALA4524262

PubChem CID: 86566542

Max Phase: Preclinical

Molecular Formula: C25H16F2N6

Molecular Weight: 438.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cnc4ccccc4c3)nc21

Standard InChI:  InChI=1S/C25H16F2N6/c1-14(22-18(26)10-20-17(23(22)27)6-4-8-28-20)33-13-31-24-25(33)32-21(12-30-24)16-9-15-5-2-3-7-19(15)29-11-16/h2-14H,1H3

Standard InChI Key:  UUQYAYZHKYVLFJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524262

   5,7-Difluoro-6-[1-(5-quinolin-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline

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: 438.44

Molecular Weight (Monoisotopic): 438.1405

AlogP: 5.48

#Rotatable Bonds: 3

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.97

CX LogP: 4.52

CX LogD: 4.51

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.09

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