SID26725935

ID: ALA3214407

Cas Number: 841207-75-8

PubChem CID: 6889417

Max Phase: Preclinical

Molecular Formula: C14H16N6O3S

Molecular Weight: 348.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cnnc1SCC(=O)N/N=C/c1ccc(OCC(N)=O)cc1

Standard InChI:  InChI=1S/C14H16N6O3S/c1-20-9-17-19-14(20)24-8-13(22)18-16-6-10-2-4-11(5-3-10)23-7-12(15)21/h2-6,9H,7-8H2,1H3,(H2,15,21)(H,18,22)/b16-6+

Standard InChI Key:  DJNZIDMXHGVCKN-OMCISZLKSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.1873   -7.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    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
   -6.2387    0.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233   -9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369   -7.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406   -8.7585    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
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    2.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0906  -10.0575    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
    5.1894   -6.0109    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
    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
    5.7268  -10.5433    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
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 15  1  0
  2 14  1  0
  2 23  1  0
  3 16  2  0
  4 24  2  0
  5 11  1  0
  5 12  1  0
  5 21  1  0
  6  7  1  0
  6 11  2  0
  7 12  2  0
  8  9  1  0
  8 16  1  0
  9 22  2  0
 10 24  1  0
 13 17  2  0
 13 18  1  0
 13 22  1  0
 14 19  2  0
 14 20  1  0
 15 16  1  0
 17 19  1  0
 18 20  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214407

   2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide

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: 348.39

Molecular Weight (Monoisotopic): 348.1005

AlogP: -0.08

#Rotatable Bonds: 8

Polar Surface Area: 124.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.74

CX Basic pKa: 1.94

CX LogP: -0.56

CX LogD: -0.56

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -2.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays