1-(2,3-Dihydro-1H-inden-4-yl)-3-(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)urea

ID: ALA4856849

PubChem CID: 164614661

Max Phase: Preclinical

Molecular Formula: C22H20N6O

Molecular Weight: 384.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccc5c(c4)CCC5)cc3n2)cn1

Standard InChI:  InChI=1S/C22H20N6O/c1-28-13-16(11-24-28)21-12-23-19-8-7-18(10-20(19)27-21)26-22(29)25-17-6-5-14-3-2-4-15(14)9-17/h5-13H,2-4H2,1H3,(H2,25,26,29)

Standard InChI Key:  XLZBVYFSEOPIME-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.5295   -3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2375   -3.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2357   -2.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9443   -2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9451   -3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6536   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3660   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3613   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6481   -2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0665   -2.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7767   -2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4819   -2.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7817   -3.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1879   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1886   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8979   -3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8866   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8280   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7434   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9483   -1.1297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5390   -1.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0852   -2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7303   -1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5895   -2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6047   -3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3939   -3.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8691   -2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3693   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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  9 11  1  0
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 12 13  1  0
 12 14  2  0
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 16 17  1  0
 17 26  2  0
 25 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  1 19  1  0
 22 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856849

   ---

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: 384.44

Molecular Weight (Monoisotopic): 384.1699

AlogP: 4.16

#Rotatable Bonds: 3

Polar Surface Area: 84.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.50

CX Basic pKa: 1.72

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.89

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