(E)5-Hydrazono-3-methyl-1-phenyl-1,5-dihydroindeno[2,1-e]pyrazolo[3,4-b]pyrazine

ID: ALA2335081

PubChem CID: 136234546

Max Phase: Preclinical

Molecular Formula: C19H14N6

Molecular Weight: 326.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/N)c1ccccc1-3

Standard InChI:  InChI=1S/C19H14N6/c1-11-15-19(25(24-11)12-7-3-2-4-8-12)22-16-13-9-5-6-10-14(13)17(23-20)18(16)21-15/h2-10H,20H2,1H3/b23-17+

Standard InChI Key:  QSRBNEYBSFEDKV-HAVVHWLPSA-N

Molfile:  

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   34.1268   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7965   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5419   -3.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0974   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8953   -3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1553   -2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6022   -2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7225   -3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4535   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6464   -2.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1793   -3.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3686   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1013   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2812   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0323   -3.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7060   -4.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6842   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9545   -5.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9362   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6425   -6.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3645   -6.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3877   -5.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1250   -1.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7847   -2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8390   -0.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0
  2  1  1  0
  1  9  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  9 10  1  0
 10 13  2  0
 12 11  2  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  1 23  2  0
 14 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2335081

   ---

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: 326.36

Molecular Weight (Monoisotopic): 326.1280

AlogP: 2.82

#Rotatable Bonds: 1

Polar Surface Area: 81.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.86

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -1.19

References

1. El-Emary T, El-Kashef H..  (2013)  First synthesis and biological evaluation of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one and related derivatives.,  62  [PMID:23416189] [10.1016/j.ejmech.2013.01.025]

Source

Source(1):

• Scientific Literature