7-fluoro-6-(1-(6-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyrazin-1-yl)propyl)quinoline

ID: ALA4538592

PubChem CID: 155549474

Max Phase: Preclinical

Molecular Formula: C21H18FN7

Molecular Weight: 387.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21

Standard InChI:  InChI=1S/C21H18FN7/c1-3-19(15-7-13-5-4-6-23-17(13)8-16(15)22)29-12-25-20-21(29)27-18(10-24-20)14-9-26-28(2)11-14/h4-12,19H,3H2,1-2H3

Standard InChI Key:  NCNWNGLPCAPMQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.7784  -22.0462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7766  -20.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4852  -20.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4900  -21.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6620  -22.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9198  -23.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7220  -23.3180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2672  -22.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0046  -21.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2030  -21.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2409  -24.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0339  -24.2066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 17 28  1  0
 19 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538592

   ---

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: 387.42

Molecular Weight (Monoisotopic): 387.1608

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 74.31

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.04

CX LogP: 3.17

CX LogD: 3.16

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.75

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