6-(4-(methylsulfonyl)piperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

ID: ALA4792093

PubChem CID: 25889761

Max Phase: Preclinical

Molecular Formula: C10H14N6O2S

Molecular Weight: 282.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1

Standard InChI:  InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3

Standard InChI Key:  UNYVOSROGSXTRY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.2996   -4.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7162   -5.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1285   -4.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787   -5.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787   -6.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2907   -6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0028   -6.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0028   -5.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2907   -5.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4316   -5.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8659   -6.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506   -6.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580   -8.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8684   -7.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380   -7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -6.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -6.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661   -7.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -7.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  2 10  1  0
 11 12  2  0
 12 16  1  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
  5 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4792093

   6-(4-Methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.33

Molecular Weight (Monoisotopic): 282.0899

AlogP: -0.79

#Rotatable Bonds: 2

Polar Surface Area: 83.70

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.45

CX LogP: -1.04

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -3.14

References

1. Schade M,Merla B,Lesch B,Wagener M,Timmermanns S,Pletinckx K,Hertrampf T.  (2020)  Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.,  63  (20.0): [PMID:32880457] [10.1021/acs.jmedchem.0c00949]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature