SID26670952

ID: ALA3210867

Cas Number: 312310-74-0

PubChem CID: 6859247

Max Phase: Preclinical

Molecular Formula: C14H13N7O3

Molecular Weight: 327.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/n2cncn2)cc1Cn1cc([N+](=O)[O-])cn1

Standard InChI:  InChI=1S/C14H13N7O3/c1-24-14-3-2-11(5-17-20-10-15-9-18-20)4-12(14)7-19-8-13(6-16-19)21(22)23/h2-6,8-10H,7H2,1H3/b17-5+

Standard InChI Key:  TTZQBZLVDIWQQY-YAXRCOADSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -7.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -7.0214    0.0000 O   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
   -2.6531   -3.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -6.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    2.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5554    1.9869    0.0000 N   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
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -5.2298    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
   -3.6607   -4.2349    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
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 24  1  0
  2  6  1  0
  3  6  2  0
  4  5  1  0
  4 14  1  0
  4 15  1  0
  5 18  2  0
  6 13  1  0
  7  8  1  0
  7  9  1  0
  7 22  1  0
  8 21  2  0
  9 23  2  0
 10 22  2  0
 10 23  1  0
 11 12  1  0
 11 14  1  0
 11 17  2  0
 12 19  2  0
 13 15  2  0
 13 18  1  0
 16 17  1  0
 16 20  2  0
 16 21  1  0
 19 20  1  0
M  CHG  2   2  -1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA3210867

   (E)-1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-N-(1,2,4-triazol-1-yl)methanimine

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: 327.30

Molecular Weight (Monoisotopic): 327.1080

AlogP: 1.32

#Rotatable Bonds: 6

Polar Surface Area: 113.26

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.45

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.38

Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays