1-(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)-3-(3-(trifluoromethoxy)phenyl)urea

ID: ALA4861929

PubChem CID: 164619937

Max Phase: Preclinical

Molecular Formula: C20H15F3N6O2

Molecular Weight: 428.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc(-c2cnc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3n2)n1

Standard InChI:  InChI=1S/C20H15F3N6O2/c1-29-8-7-16(28-29)18-11-24-15-6-5-13(10-17(15)27-18)26-19(30)25-12-3-2-4-14(9-12)31-20(21,22)23/h2-11H,1H3,(H2,25,26,30)

Standard InChI Key:  NVXZWJRHVGIGTA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   40.3767  -13.9996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.9722  -13.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5632  -13.9970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4563  -13.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4552  -14.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1673  -14.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1656  -12.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8783  -13.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8791  -14.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5917  -14.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3041  -14.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2994  -13.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5861  -12.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0087  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7230  -13.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4324  -12.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7280  -14.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1425  -13.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1432  -14.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8566  -14.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5669  -14.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5593  -13.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8453  -12.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7496  -12.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6649  -12.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8658  -11.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4564  -12.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0027  -13.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6436  -12.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2626  -12.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6779  -12.8793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
  4 24  1  0
 27 29  1  0
 22 30  1  0
 30  2  1  0
  2 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861929

   ---

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: 428.37

Molecular Weight (Monoisotopic): 428.1209

AlogP: 4.57

#Rotatable Bonds: 4

Polar Surface Area: 93.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.28

CX Basic pKa: 1.24

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.96

References

1. Sagar S, Singh S, Mallareddy JR, Sonawane YA, Napoleon JV, Rana S, Contreras JI, Rajesh C, Ezell EL, Kizhake S, Garrison JC, Radhakrishnan P, Natarajan A..  (2021)  Structure activity relationship (SAR) study identifies a quinoxaline urea analog that modulates IKKβ phosphorylation for pancreatic cancer therapy.,  222  [PMID:34098465] [10.1016/j.ejmech.2021.113579]

Source

Source(1):

• Scientific Literature