3-bromo-6-chloroimidazo[1,2-b]pyridazine

ID: ALA2436439

Cas Number: 13526-66-4

PubChem CID: 12872323

Product Number: B122393, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H3BrClN3

Molecular Weight: 232.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2ncc(Br)n2n1

Standard InChI:  InChI=1S/C6H3BrClN3/c7-4-3-9-6-2-1-5(8)10-11(4)6/h1-3H

Standard InChI Key:  PFHPKMPWBFJZEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   23.7263  -13.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4358  -14.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4405  -12.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7281  -12.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1474  -12.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1391  -13.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9151  -14.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4031  -13.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9286  -12.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0176  -14.1857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.1597  -14.8282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  1 10  1  0
  7 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2436439

   3-Bromo-6-chloroimidazo[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: 232.47

Molecular Weight (Monoisotopic): 230.9199

AlogP: 2.15

#Rotatable Bonds: ┄

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.14

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.70

Np Likeness Score: -2.00

References

1. Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA..  (2013)  Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues.,  23  (21): [PMID:24035097] [10.1016/j.bmcl.2013.08.010]

Source

Source(1):

• Scientific Literature