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

ID: ALA4540942

PubChem CID: 155550628

Max Phase: Preclinical

Molecular Formula: C26H20N6

Molecular Weight: 416.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(C)n2cnc3ncc(-c4cnc5ccccc5c4)nc32)ccc2ncccc12

Standard InChI:  InChI=1S/C26H20N6/c1-16-20(9-10-23-21(16)7-5-11-27-23)17(2)32-15-30-25-26(32)31-24(14-29-25)19-12-18-6-3-4-8-22(18)28-13-19/h3-15,17H,1-2H3

Standard InChI Key:  JEEMABKPXFIZPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 15 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540942

   ---

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: 416.49

Molecular Weight (Monoisotopic): 416.1749

AlogP: 5.51

#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: 5.01

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.01

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