4-(6-methyl-pyridazin-3-yl ethylene) N'-methyl thiosemicarbazone

ID: ALA110468

PubChem CID: 9574642

Max Phase: Preclinical

Molecular Formula: C9H13N5S

Molecular Weight: 223.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H13N5S/c1-6-4-5-8(13-11-6)7(2)12-14-9(15)10-3/h4-5H,1-3H3,(H2,10,14,15)/b12-7+

Standard InChI Key:  YWHMRZNSTHTKEI-KPKJPENVSA-N

Molfile:  

     RDKit          2D

 15 15  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
    2.9875   -1.4750    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  1  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  2  0
 11  6  2  0
 12 11  1  0
 13  5  1  0
 14 10  1  0
 15 11  1  0
 12  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA110468

   1-methyl-3-[(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: 223.31

Molecular Weight (Monoisotopic): 223.0892

AlogP: 1.01

#Rotatable Bonds: 2

Polar Surface Area: 62.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.63

CX Basic pKa: 4.56

CX LogP: 0.62

CX LogD: -0.05

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: -1.55

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