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

ID: ALA330925

PubChem CID: 9579513

Max Phase: Preclinical

Molecular Formula: C11H15N5S

Molecular Weight: 249.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H15N5S/c1-4-7-12-11(17)16-14-9(3)10-6-5-8(2)13-15-10/h4-6H,1,7H2,2-3H3,(H2,12,16,17)/b14-9+

Standard InChI Key:  GXRMZSWJXFXPON-NTEUORMPSA-N

Molfile:  

     RDKit          2D

 17 17  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
    3.5042   -1.7750    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   -1.4750    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
    2.9875   -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
   -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 15  1  0
 12  6  2  0
 13 11  2  0
 14 12  1  0
 15 10  1  0
 16  5  1  0
 17 12  1  0
 14  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA330925

   1-allyl-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: 249.34

Molecular Weight (Monoisotopic): 249.1048

AlogP: 1.57

#Rotatable Bonds: 4

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: 6.73

CX Basic pKa: 3.00

CX LogP: 0.94

CX LogD: 0.31

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.28

Np Likeness Score: -1.38

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