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

ID: ALA4522638

PubChem CID: 86566651

Max Phase: Preclinical

Molecular Formula: C21H15N5

Molecular Weight: 337.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H15N5/c1-2-5-16(6-3-1)19-12-23-20-21(25-19)26(14-24-20)13-15-8-9-18-17(11-15)7-4-10-22-18/h1-12,14H,13H2

Standard InChI Key:  FRXWVBXCMDWKFC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522638

   6-[(5-Phenylimidazo[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: 337.39

Molecular Weight (Monoisotopic): 337.1327

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 3.66

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.34

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