SID17388269

ID: ALA1705092

PubChem CID: 135490310

Max Phase: Preclinical

Molecular Formula: C18H12BrN7O3

Molecular Weight: 454.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C18H12BrN7O3/c19-15-9-13(26(28)29)8-12(17(15)27)10-20-21-18-22-23-24-25(18)16-7-3-5-11-4-1-2-6-14(11)16/h1-10,27H,(H,21,22,24)/b20-10+

Standard InChI Key:  PKCIVCICLRDWFO-KEBDBYFISA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.7649   -1.0336    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    2.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    0.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    1.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    0.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    1.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    1.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    4.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    4.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 18  1  0
  3 11  1  0
  4 11  2  0
  5  6  1  0
  5 12  1  0
  5 14  1  0
  6  9  2  0
  7  9  1  0
  7 14  2  0
  8 10  1  0
  8 14  1  0
 10 26  2  0
 11 19  1  0
 12 13  1  0
 12 17  2  0
 13 15  1  0
 13 21  2  0
 15 23  1  0
 15 27  2  0
 16 18  1  0
 16 22  2  0
 16 26  1  0
 17 25  1  0
 18 20  2  0
 19 22  1  0
 19 24  2  0
 20 24  1  0
 21 28  1  0
 23 25  2  0
 27 29  1  0
 28 29  2  0
M  CHG  2   3  -1  11   1
M  END

Alternative Forms

1. Parent:

   

   ALA1705092

   ---

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: 454.24

Molecular Weight (Monoisotopic): 453.0185

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 131.36

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.31

CX Basic pKa: 5.47

CX LogP: 4.36

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.27

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays