1-(3,4-Dichlorophenyl)-2-(4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazin-1-yl)ethane-1,2-dione

ID: ALA4872325

PubChem CID: 162386527

Max Phase: Preclinical

Molecular Formula: C17H14Cl2N6O2

Molecular Weight: 405.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C(=O)N1CCN(c2ccc3nncn3n2)CC1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C17H14Cl2N6O2/c18-12-2-1-11(9-13(12)19)16(26)17(27)24-7-5-23(6-8-24)15-4-3-14-21-20-10-25(14)22-15/h1-4,9-10H,5-8H2

Standard InChI Key:  CBMHESXUNLTDBX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.8987  -13.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6068  -13.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3164  -13.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3136  -12.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6050  -11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1907  -13.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.0198  -11.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7290  -12.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4352  -11.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1444  -12.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4321  -10.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1382  -10.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8475  -10.9738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8506  -11.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7321  -13.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5537  -10.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2645  -10.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2606   -9.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5504   -9.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9697   -9.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651  -10.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7396  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2230  -10.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7471   -9.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921  -11.8081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.0167  -10.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  2  0
  4  5  1  0
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  6  1  1  0
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  9 10  1  0
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  1 26  1  0
  8 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872325

   ---

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: 405.25

Molecular Weight (Monoisotopic): 404.0555

AlogP: 1.96

#Rotatable Bonds: 3

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: 2.39

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -2.50

References

1. Oboh E, Schubert TJ, Teixeira JE, Stebbins EE, Miller P, Philo E, Thakellapalli H, Campbell SD, Griggs DW, Huston CD, Meyers MJ..  (2021)  Optimization of the Urea Linker of Triazolopyridazine MMV665917 Results in a New Anticryptosporidial Lead with Improved Potency and Predicted hERG Safety Margin.,  64  (15.0): [PMID:34342443] [10.1021/acs.jmedchem.1c01136]

Source

Source(1):

• Scientific Literature