4-(1-pyridazin-3-yl ethylene) N'-pyridin-2-yl methyl thiosemicarbazone

ID: ALA113224

PubChem CID: 9579512

Max Phase: Preclinical

Molecular Formula: C13H14N6S

Molecular Weight: 286.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\N=C(/S)NCc1ccccn1)c1cccnn1

Standard InChI:  InChI=1S/C13H14N6S/c1-10(12-6-4-8-16-18-12)17-19-13(20)15-9-11-5-2-3-7-14-11/h2-8H,9H2,1H3,(H2,15,19,20)/b17-10+

Standard InChI Key:  JHNOQUJWTGGUOM-LICLKQGHSA-N

Molfile:  

     RDKit          2D

 20 21  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
    0.9042   -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
    1.4292   -1.7792    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
   -0.6500   -0.5792    0.0000 N   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
    3.5042   -2.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.7750    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
    1.4292   -0.5792    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
   -0.6500    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.4667    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
    4.5500   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  2  2  0
  4  3  1  0
  5  1  2  0
  6  4  2  0
  7  1  1  0
  8  6  1  0
  9  1  1  0
 10 11  2  0
 11 12  1  0
 12  9  1  0
 13  3  1  0
 14  4  1  0
 15 18  1  0
 16 10  1  0
 17 11  1  0
 18 14  2  0
 19 20  1  0
 20 17  2  0
 19 16  2  0
  8 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA113224

   1-[(E)-1-pyridazin-3-ylethylideneamino]-3-(2-pyridylmethyl)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: 286.36

Molecular Weight (Monoisotopic): 286.1001

AlogP: 1.67

#Rotatable Bonds: 4

Polar Surface Area: 75.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.56

CX Basic pKa: 3.44

CX LogP: 0.67

CX LogD: -0.06

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.39

Np Likeness Score: -1.80

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