General Information of the Compound
Compound ID
CP0556288
Compound Name
4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide
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Structure
Formula
C28H36N6O2
Molecular Weight
488.636
Canonical SMILES
O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(NC3CCCCC3)nn12
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InChI
InChI=1S/C28H36N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)
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InChIKey
ZOSFYOBMRYUXAN-UHFFFAOYSA-N
Physicochemical Property
logP
4.8716
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
92.58
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
36

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 87057562
ChEMBL ID
CHEMBL3410080
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01348, Dual specificity protein kinase TTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000305 RERF-LC-A1 Homo sapiens (Human)  1
1
IC50 = 5.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6.6 nM