6-(4-(2-(3,4-dichlorophenyl)acetyl)piperazin-1-yl)-N,N-dimethylimidazo[1,2-b]pyridazine-2-carboxamide

ID: ALA5287634

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N6O2

Molecular Weight: 461.35

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1cn2nc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2n1

Standard InChI:  InChI=1S/C21H22Cl2N6O2/c1-26(2)21(31)17-13-29-18(24-17)5-6-19(25-29)27-7-9-28(10-8-27)20(30)12-14-3-4-15(22)16(23)11-14/h3-6,11,13H,7-10,12H2,1-2H3

Standard InChI Key:  JDQGCXFMMKZVJJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.2674    0.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1236    0.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1638   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4492   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -2.3636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5929   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 26 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287634

   ---

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: 461.35

Molecular Weight (Monoisotopic): 460.1181

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 74.05

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.18

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -2.18

References

1. Oboh E, Teixeira JE, Schubert TJ, Maribona AS, Denman BN, Patel R, Huston CD, Meyers MJ..  (2023)  Structure-Activity relationships of replacements for the triazolopyridazine of Anti-Cryptosporidium lead SLU-2633.,  86  [PMID:37148788] [10.1016/j.bmc.2023.117295]

Source

Source(1):

• Scientific Literature