SID4244472

ID: ALA3211333

PubChem CID: 9555279

Max Phase: Preclinical

Molecular Formula: C20H22N6O

Molecular Weight: 362.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C=N/c1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1

Standard InChI:  InChI=1S/C20H22N6O/c1-25(2)15-22-19-18(20(27)21-13-16-9-5-3-6-10-16)23-24-26(19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,21,27)/b22-15+

Standard InChI Key:  QGWFIRMVGGSAGY-PXLXIMEGSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.4051   -6.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -5.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -3.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -7.8779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557   -1.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -6.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    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
    5.5312   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -9.0970    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
    3.8521  -10.4651    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
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253  -11.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592  -10.6116    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
    4.1057  -13.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396  -11.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128  -13.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2  4  1  0
  2  8  1  0
  2 11  1  0
  3  4  2  0
  3  9  1  0
  5  8  1  0
  5 13  2  0
  6 10  1  0
  6 14  1  0
  7 13  1  0
  7 25  1  0
  7 26  1  0
  8  9  2  0
  9 10  1  0
 11 12  1  0
 12 15  2  0
 12 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  2  0
 17 21  1  0
 18 22  2  0
 19 22  1  0
 20 23  1  0
 21 24  2  0
 23 27  2  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211333

   N,1-dibenzyl-5-{[(1E)-(dimethylamino)methylene]amino}-1H-1,2,3-triazole-4-carboxamide

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: 362.44

Molecular Weight (Monoisotopic): 362.1855

AlogP: 2.48

#Rotatable Bonds: 7

Polar Surface Area: 75.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.99

CX Basic pKa: 6.55

CX LogP: 2.62

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays