Pyrrolidine-1-carbothioic acid N'-(1-pyridazin-3-yl-ethyl)-hydrazide

ID: ALA113364

PubChem CID: 5468191

Max Phase: Preclinical

Molecular Formula: C11H17N5S

Molecular Weight: 251.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(N/N=C(\S)N1CCCC1)c1cccnn1

Standard InChI:  InChI=1S/C11H17N5S/c1-9(10-5-4-6-12-14-10)13-15-11(17)16-7-2-3-8-16/h4-6,9,13H,2-3,7-8H2,1H3,(H,15,17)

Standard InChI Key:  DJDXBVMBBMELRK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  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
    2.4667   -1.7792    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
    0.9125   -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
    0.3875   -0.5792    0.0000 C   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
    0.9042   -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
    2.5292   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -1.5292    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
    1.4292   -0.5792    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
    3.4167   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  3  1  0
  5  6  2  0
  6  8  1  0
  7  1  1  0
  8  4  1  0
  9  5  1  0
 10  2  1  0
 11  2  1  0
 12  6  1  0
 13 15  1  0
 14  8  1  0
 15 12  2  0
 16 11  1  0
 17 10  1  0
 16 17  1  0
 13  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA113364

   N'-(1-pyridazin-3-ylethyl)pyrrolidine-1-carbothiohydrazide

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: 251.36

Molecular Weight (Monoisotopic): 251.1205

AlogP: 1.42

#Rotatable Bonds: 3

Polar Surface Area: 53.41

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.40

CX Basic pKa: 12.80

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.37

Np Likeness Score: -1.31

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays