SID26658597

ID: ALA3195226

PubChem CID: 9619214

Max Phase: Preclinical

Molecular Formula: C17H17N7O2

Molecular Weight: 351.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1

Standard InChI:  InChI=1S/C17H17N7O2/c1-11-9-16(20-17(19-11)23-13(3)8-12(2)22-23)21-18-10-14-6-4-5-7-15(14)24(25)26/h4-10H,1-3H3,(H,19,20,21)/b18-10+

Standard InChI Key:  ZCVXYSHXJFVMBL-VCHYOVAHSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.2752    7.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    9.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176    8.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    8.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    5.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    7.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2  9  2  0
  3  4  1  0
  3 10  1  0
  3 11  1  0
  4 13  2  0
  5 10  1  0
  5 12  2  0
  6 10  2  0
  6 15  1  0
  7  8  1  0
  7 12  1  0
  8 20  2  0
  9 18  1  0
 11 14  2  0
 11 19  1  0
 12 16  1  0
 13 14  1  0
 13 23  1  0
 15 16  2  0
 15 24  1  0
 17 18  1  0
 17 20  1  0
 17 21  2  0
 18 22  2  0
 21 25  1  0
 22 26  1  0
 25 26  2  0
M  CHG  2   1  -1   9   1
M  END

Alternative Forms

1. Parent:

   

   ALA3195226

   2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methyl-6-[(2E)-2-(2-nitrobenzylidene)hydrazinyl]pyrimidine

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: 351.37

Molecular Weight (Monoisotopic): 351.1444

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 111.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 3.13

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -2.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays