2-(benzo[d][1,3]dioxol-4-yl)-6-(4-methylpiperazin-1-yl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine

ID: ALA3735260

PubChem CID: 127035119

Max Phase: Preclinical

Molecular Formula: C24H23N5O2

Molecular Weight: 413.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3c2)CC1

Standard InChI:  InChI=1S/C24H23N5O2/c1-27-11-13-28(14-12-27)18-5-6-21-26-22(19-3-2-4-20-24(19)31-16-30-20)23(29(21)15-18)17-7-9-25-10-8-17/h2-10,15H,11-14,16H2,1H3

Standard InChI Key:  WFAGOLWNQFGARG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.8052    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 31 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3735260

   ---

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: 413.48

Molecular Weight (Monoisotopic): 413.1852

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.64

CX LogP: 2.72

CX LogD: 2.28

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.02

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