6-(3,4-Dimethoxyphenyl)-3-(pyridin-4-yl)imidazo[1,2-b]-pyridazine

ID: ALA3234041

Chembl Id: CHEMBL3234041

PubChem CID: 90670243

Max Phase: Preclinical

Molecular Formula: C19H16N4O2

Molecular Weight: 332.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cc1OC

Standard InChI:  InChI=1S/C19H16N4O2/c1-24-17-5-3-14(11-18(17)25-2)15-4-6-19-21-12-16(23(19)22-15)13-7-9-20-10-8-13/h3-12H,1-2H3

Standard InChI Key:  RGCBNZMZILWLBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3234041

   6-(3,4-Dimethoxyphenyl)-3-(4-pyridyl)imidazo[1,2-b]pyridazine

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: 332.36

Molecular Weight (Monoisotopic): 332.1273

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.52

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.28

References

1. Le Manach C, Gonzàlez Cabrera D, Douelle F, Nchinda AT, Younis Y, Taylor D, Wiesner L, White KL, Ryan E, March C, Duffy S, Avery VM, Waterson D, Witty MJ, Wittlin S, Charman SA, Street LJ, Chibale K..  (2014)  Medicinal chemistry optimization of antiplasmodial imidazopyridazine hits from high throughput screening of a SoftFocus kinase library: part 1.,  57  (6): [PMID:24568587] [10.1021/jm500098s]

2.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data