SID24791513

ID: ALA3199795

PubChem CID: 6886065

Max Phase: Preclinical

Molecular Formula: C16H13Cl2N9O2S2

Molecular Weight: 498.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c1CSC1=NCCS1

Standard InChI:  InChI=1S/C16H13Cl2N9O2S2/c17-9-2-1-3-10(18)8(9)6-21-23-15(28)12-11(7-31-16-20-4-5-30-16)27(26-22-12)14-13(19)24-29-25-14/h1-3,6H,4-5,7H2,(H2,19,24)(H,23,28)/b21-6+

Standard InChI Key:  STZAFUIRSTXOQR-AERZKKPOSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -9.9579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417  -10.6182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573  -11.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -7.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445   -6.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439  -10.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711  -11.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -8.8411    0.0000 N   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
    3.5518  -12.4343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4049   -9.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315   -9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901  -10.9559    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
    2.5973   -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
    0.0000   -1.5000    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
    1.1817  -11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768  -13.0338    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 25  1  0
  2 26  1  0
  3 21  1  0
  3 22  1  0
  4 22  1  0
  4 29  1  0
  5 10  1  0
  5 11  1  0
  6 20  2  0
  7  8  1  0
  7 16  1  0
  7 18  1  0
  8  9  2  0
  9 17  1  0
 10 18  2  0
 11 19  2  0
 12 14  1  0
 12 20  1  0
 13 19  1  0
 14 24  2  0
 15 22  2  0
 15 30  1  0
 16 17  2  0
 16 21  1  0
 17 20  1  0
 18 19  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 25 27  1  0
 26 28  2  0
 27 31  2  0
 28 31  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3199795

   1-(4-Amino-furazan-3-yl)-5-(4,5-dihydro-thiazol-2-ylsulfanylmethyl)-1H-[1,2,3]triazole-4-carboxylic acid [1-(2,6-dichloro-phenyl)-meth-(E)-ylidene]-hydrazide

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: 498.38

Molecular Weight (Monoisotopic): 497.0011

AlogP: 2.64

#Rotatable Bonds: 6

Polar Surface Area: 149.47

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.60

CX Basic pKa: 2.98

CX LogP: 3.48

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -2.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays