SID48410297

ID: ALA1728362

PubChem CID: 24178230

Max Phase: Preclinical

Molecular Formula: C27H18N4O3

Molecular Weight: 446.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C27H18N4O3/c32-27(31-20-9-3-7-17-6-1-2-8-19(17)20)28-18-12-13-21-22(16-18)30-26(24-11-5-15-34-24)25(29-21)23-10-4-14-33-23/h1-16H,(H2,28,31,32)

Standard InChI Key:  RUNFURRWVLSJGU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
   -1.3883   -3.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -1.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -2.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 23  1  0
  2 13  1  0
  2 25  1  0
  3 22  2  0
  4  8  2  0
  4 10  1  0
  5  9  2  0
  5 11  1  0
  6 15  1  0
  6 22  1  0
  7 21  1  0
  7 22  1  0
  8  9  1  0
  8 12  1  0
  9 13  1  0
 10 11  2  0
 10 14  1  0
 11 16  1  0
 12 18  2  0
 13 19  2  0
 14 15  2  0
 15 17  1  0
 16 17  2  0
 18 24  1  0
 19 26  1  0
 20 21  1  0
 20 27  2  0
 20 29  1  0
 21 28  2  0
 23 24  2  0
 25 26  2  0
 27 30  1  0
 27 31  1  0
 28 32  1  0
 29 33  2  0
 30 32  2  0
 31 34  2  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1728362

   1-[2,3-Bis(2-furyl)quinoxalin-6-yl]-3-(1-naphthyl)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: 446.47

Molecular Weight (Monoisotopic): 446.1379

AlogP: 6.95

#Rotatable Bonds: 4

Polar Surface Area: 93.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.18

CX Basic pKa: ┄

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays