2-(benzo[d][1,3]dioxol-4-yl)-3-(pyridin-4-yl)-6-(3,4,5-trimethylpiperazin-1-yl)imidazo[1,2-b]pyridazine

ID: ALA3735184

PubChem CID: 127035118

Max Phase: Preclinical

Molecular Formula: C25H26N6O2

Molecular Weight: 442.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)CC(C)N1C

Standard InChI:  InChI=1S/C25H26N6O2/c1-16-13-30(14-17(2)29(16)3)22-8-7-21-27-23(19-5-4-6-20-25(19)33-15-32-20)24(31(21)28-22)18-9-11-26-12-10-18/h4-12,16-17H,13-15H2,1-3H3

Standard InChI Key:  YDPWORWQAOLKQD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1852   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4225    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683    2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3735184

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.52

Molecular Weight (Monoisotopic): 442.2117

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.86

CX LogP: 4.04

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -0.94

References

1. Moine E, Dimier-Poisson I, Enguehard-Gueiffier C, Logé C, Pénichon M, Moiré N, Delehouzé C, Foll-Josselin B, Ruchaud S, Bach S, Gueiffier A, Debierre-Grockiego F, Denevault-Sabourin C..  (2015)  Development of new highly potent imidazo[1,2-b]pyridazines targeting Toxoplasma gondii calcium-dependent protein kinase 1.,  105  [PMID:26479029] [10.1016/j.ejmech.2015.10.004]

Source

Source(1):

• Scientific Literature