SID17505391

ID: ALA2007390

PubChem CID: 135497986

Max Phase: Preclinical

Molecular Formula: C19H16N6O2

Molecular Weight: 360.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)cc1O

Standard InChI:  InChI=1S/C19H16N6O2/c26-15-7-6-14(8-16(15)27)9-23-24-18-17-19(21-11-20-18)25(12-22-17)10-13-4-2-1-3-5-13/h1-9,11-12,26-27H,10H2,(H,20,21,24)/b23-9+

Standard InChI Key:  FCDDGJOIBPAXKD-NUGSKGIGSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.0662    5.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -0.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    1.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    1.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    4.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2 20  1  0
  3 10  1  0
  3 12  1  0
  3 13  1  0
  4  9  1  0
  4 12  2  0
  5 10  1  0
  5 14  2  0
  6 11  2  0
  6 14  1  0
  7  8  1  0
  7 11  1  0
  8 17  2  0
  9 10  2  0
  9 11  1  0
 13 15  1  0
 15 21  2  0
 15 22  1  0
 16 17  1  0
 16 19  1  0
 16 23  2  0
 18 19  2  0
 18 20  1  0
 20 24  2  0
 21 25  1  0
 22 26  2  0
 23 24  1  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2007390

   ---

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: 360.38

Molecular Weight (Monoisotopic): 360.1335

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 108.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: 4.83

CX LogP: 3.47

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays