2-(4-Methoxyphenyl)-1-(4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazin-1-yl)ethan-1-one

ID: ALA4871201

PubChem CID: 45535949

Max Phase: Preclinical

Molecular Formula: C18H20N6O2

Molecular Weight: 352.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1

Standard InChI:  InChI=1S/C18H20N6O2/c1-26-15-4-2-14(3-5-15)12-18(25)23-10-8-22(9-11-23)17-7-6-16-20-19-13-24(16)21-17/h2-7,13H,8-12H2,1H3

Standard InChI Key:  JNFNBVQDHDQWCP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.7711  -21.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7700  -22.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780  -22.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1877  -22.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1849  -21.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4763  -21.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8910  -21.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003  -21.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3064  -21.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0157  -21.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034  -20.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0095  -19.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7188  -20.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7219  -21.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6034  -22.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4249  -19.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1358  -20.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1319  -18.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4217  -19.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8410  -19.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8364  -19.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6109  -20.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0943  -19.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6184  -18.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620  -22.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3546  -22.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
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 10 14  1  0
 12 13  1  0
 13 14  1  0
  8 15  2  0
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 16 17  2  0
 16 19  1  0
 17 21  1  0
 20 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
  2 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871201

   2-(4-Methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

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: 352.40

Molecular Weight (Monoisotopic): 352.1648

AlogP: 1.02

#Rotatable Bonds: 4

Polar Surface Area: 75.86

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: 1.15

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -2.20

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