3-Hydrazinylpyridazine

ID: ALA5176149

Cas Number: 40972-16-5

PubChem CID: 12295391

Max Phase: Preclinical

Molecular Formula: C4H6N4

Molecular Weight: 110.12

Names and Identifiers

Canonical SMILES:  NNc1cccnn1

Standard InChI:  InChI=1S/C4H6N4/c5-7-4-2-1-3-6-8-4/h1-3H,5H2,(H,7,8)

Standard InChI Key:  YTRGNBTVTHPFJM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.7132   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -1.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    1.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  1  6  2  0
  6  5  1  0
  2  7  1  0
  7  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5176149

   3-Hydrazinylpyridazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 110.12

Molecular Weight (Monoisotopic): 110.0592

AlogP: -0.24

#Rotatable Bonds: 1

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.33

CX LogP: -0.24

CX LogD: -1.22

Aromatic Rings: 1

Heavy Atoms: 8

QED Weighted: 0.39

Np Likeness Score: -2.09

References

1. Wu Q, Sun Z, Chen Z, Liu J, Ding H, Luo C, Wang M, Du D..  (2022)  The discovery of a non-competitive GOT1 inhibitor, hydralazine hydrochloride, via a coupling reaction-based high-throughput screening assay.,  73  [PMID:35820623] [10.1016/j.bmcl.2022.128883]

Source

Source(1):

• Scientific Literature