SID48410299

ID: ALA1727202

PubChem CID: 3883207

Max Phase: Preclinical

Molecular Formula: C24H18N4O4

Molecular Weight: 426.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1

Standard InChI:  InChI=1S/C24H18N4O4/c1-30-17-9-6-15(7-10-17)25-24(29)26-16-8-11-18-19(14-16)28-23(21-5-3-13-32-21)22(27-18)20-4-2-12-31-20/h2-14H,1H3,(H2,25,26,29)

Standard InChI Key:  BAYHYJJOEGRBQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.0537    0.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    2.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -4.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    0.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -3.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -4.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 21  1  0
  2 14  1  0
  2 23  1  0
  3 25  2  0
  4 29  1  0
  4 32  1  0
  5  9  2  0
  5 11  1  0
  6 10  2  0
  6 12  1  0
  7 16  1  0
  7 25  1  0
  8 25  1  0
  8 26  1  0
  9 10  1  0
  9 13  1  0
 10 14  1  0
 11 12  2  0
 11 15  1  0
 12 17  1  0
 13 19  2  0
 14 20  2  0
 15 16  2  0
 16 18  1  0
 17 18  2  0
 19 22  1  0
 20 24  1  0
 21 22  2  0
 23 24  2  0
 26 27  2  0
 26 28  1  0
 27 30  1  0
 28 31  2  0
 29 30  2  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1727202

   1-[2,3-Bis(2-furyl)quinoxalin-6-yl]-3-(4-methoxyphenyl)urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.43

Molecular Weight (Monoisotopic): 426.1328

AlogP: 5.80

#Rotatable Bonds: 5

Polar Surface Area: 102.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.52

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays