4-pyridazin-3-yl methylene N',N''-dimethyl thiosemicarbazone

ID: ALA112946

PubChem CID: 9579510

Max Phase: Preclinical

Molecular Formula: C8H11N5S

Molecular Weight: 209.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C(S)=N/N=C/c1cccnn1

Standard InChI:  InChI=1S/C8H11N5S/c1-13(2)8(14)12-10-6-7-4-3-5-9-11-7/h3-6H,1-2H3,(H,12,14)/b10-6+

Standard InChI Key:  QYYCRXQIIKXERN-UXBLZVDNSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9500   -1.4792    0.0000 C   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
   -0.1333   -0.8792    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
    2.4667   -1.7792    0.0000 N   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
    0.9042   -0.8792    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
   -0.6500    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.4750    0.0000 C   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
   -0.1333    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0
  3  9  2  0
  4  1  1  0
  5  1  1  0
  6  3  1  0
  7  1  2  0
  8  2  2  0
  9  8  1  0
 10 14  1  0
 11  5  1  0
 12  5  1  0
 13  9  1  0
 14 13  2  0
  6 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA112946

   1,1-dimethyl-3-[(E)-pyridazin-3-ylmethyleneamino]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: 0.66

#Rotatable Bonds: 2

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.60

CX Basic pKa: 3.92

CX LogP: 0.78

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.34

Np Likeness Score: -1.60

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