Methyl 2-fluoro-4-(1-(1-(7-fluoroquinolin-6-yl)propyl)-1H-imidazo[4,5-b]pyrazin-6-yl)benzoate

ID: ALA4524484

PubChem CID: 155520114

Max Phase: Preclinical

Molecular Formula: C25H19F2N5O2

Molecular Weight: 459.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(=O)OC)c(F)c3)nc21

Standard InChI:  InChI=1S/C25H19F2N5O2/c1-3-22(17-9-14-5-4-8-28-20(14)11-19(17)27)32-13-30-23-24(32)31-21(12-29-23)15-6-7-16(18(26)10-15)25(33)34-2/h4-13,22H,3H2,1-2H3

Standard InChI Key:  XGGHCYWXHWHLSK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524484

   ---

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: 459.46

Molecular Weight (Monoisotopic): 459.1507

AlogP: 5.11

#Rotatable Bonds: 5

Polar Surface Area: 82.79

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.04

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.24

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