N-(3-(3-p-tolyl-1H-pyrazol-5-yl)phenyl)quinoline-2-carboxamide

ID: ALA4547575

PubChem CID: 155553390

Max Phase: Preclinical

Molecular Formula: C26H20N4O

Molecular Weight: 404.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(-c3cccc(NC(=O)c4ccc5ccccc5n4)c3)[nH]n2)cc1

Standard InChI:  InChI=1S/C26H20N4O/c1-17-9-11-19(12-10-17)24-16-25(30-29-24)20-6-4-7-21(15-20)27-26(31)23-14-13-18-5-2-3-8-22(18)28-23/h2-16H,1H3,(H,27,31)(H,29,30)

Standard InChI Key:  YLAXDJIMXGQCDI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.5323   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2404   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500   -2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9472   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2386   -0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270   -2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0807   -2.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334   -2.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415   -3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   -3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6584   -2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3654   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3642   -1.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6123   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7983   -4.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4654   -5.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454   -5.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7621   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0913   -4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6135   -6.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0711   -3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4749   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7701   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4794   -3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7779   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7801   -4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4832   -4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1854   -4.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1797   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 16  1  0
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 15 23  2  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547575

   ---

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: 404.47

Molecular Weight (Monoisotopic): 404.1637

AlogP: 5.85

#Rotatable Bonds: 4

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa: 2.56

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.74

References

1. Jung H, Kim J, Im D, Moon H, Hah JM..  (2019)  Design, synthesis, and in vitro evaluation of N-(3-(3-alkyl-1H-pyrazol-5-yl) phenyl)-aryl amide for selective RAF inhibition.,  29  (4): [PMID:30630714] [10.1016/j.bmcl.2019.01.003]

Source

Source(1):

• Scientific Literature