4-(6-methyl-pyridazin-3-yl ethylene) thiosemicarbazone hydrate

ID: ALA110469

PubChem CID: 9574641

Max Phase: Preclinical

Molecular Formula: C8H11N5S

Molecular Weight: 209.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\N=C(\N)S)c1ccc(C)nn1

Standard InChI:  InChI=1S/C8H11N5S/c1-5-3-4-7(12-10-5)6(2)11-13-8(9)14/h3-4H,1-2H3,(H3,9,13,14)/b11-6+

Standard InChI Key:  BKJJCXHXYHJEQE-IZZDOVSWSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.1333   -0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0
  3  7  2  0
  4  1  2  0
  5  4  1  0
  6  1  1  0
  7  2  1  0
  8  3  1  0
  9  4  1  0
 10  3  1  0
 11  6  2  0
 12 11  1  0
 13  5  1  0
 14 11  1  0
 12  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA110469

   [(E)-1-(6-methylpyridazin-3-yl)ethylideneamino]thiourea

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: 209.28

Molecular Weight (Monoisotopic): 209.0735

AlogP: 0.75

#Rotatable Bonds: 2

Polar Surface Area: 76.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.64

CX Basic pKa: 3.59

CX LogP: -0.07

CX LogD: -0.74

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.33

Np Likeness Score: -1.20

References

1. Easmon J, Heinisch G, Holzer W, Rosenwirth B..  (1992)  Novel thiosemicarbazones derived from formyl- and acyldiazines: synthesis, effects on cell proliferation, and synergism with antiviral agents.,  35  (17): [PMID:1354751] [10.1021/jm00095a027]

Source

Source(1):

• Scientific Literature