6-((6-(4-(Trifluoromethyl)phenyl)-1H-imidazo[4,5-b]pyrazin-1-yl)methyl)quinoline

ID: ALA4539488

PubChem CID: 86566672

Max Phase: Preclinical

Molecular Formula: C22H14F3N5

Molecular Weight: 405.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-c2cnc3ncn(Cc4ccc5ncccc5c4)c3n2)cc1

Standard InChI:  InChI=1S/C22H14F3N5/c23-22(24,25)17-6-4-15(5-7-17)19-11-27-20-21(29-19)30(13-28-20)12-14-3-8-18-16(10-14)2-1-9-26-18/h1-11,13H,12H2

Standard InChI Key:  TYYYYDCCDUCSIO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539488

   6-[[5-[4-(Trifluoromethyl)phenyl]imidazo[4,5-b]pyrazin-3-yl]methyl]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: 405.38

Molecular Weight (Monoisotopic): 405.1201

AlogP: 5.11

#Rotatable Bonds: 3

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.47

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