3-Aminopyridazine

ID: ALA5170155

Cas Number: 5469-70-5

PubChem CID: 230373

Product Number: A123467, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H5N3

Molecular Weight: 95.11

Names and Identifiers

Canonical SMILES:  Nc1cccnn1

Standard InChI:  InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)

Standard InChI Key:  LETVJWLLIMJADE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.7133   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    1.2371    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
M  END

Alternative Forms

1. Parent:

   

   ALA5170155

   3-Aminopyridazine

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: 95.11

Molecular Weight (Monoisotopic): 95.0483

AlogP: 0.06

#Rotatable Bonds: ┄

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.41

CX LogP: -0.46

CX LogD: -0.46

Aromatic Rings: 1

Heavy Atoms: 7

QED Weighted: 0.50

Np Likeness Score: -1.13

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