General Information of the Compound
Compound ID
CP0257235
Compound Name
N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide
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Structure
Formula
C28H29N5O2
Molecular Weight
467.573
Canonical SMILES
O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)nc(cn12)-c1ccccc1
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InChI
InChI=1S/C28H29N5O2/c34-28(31-23-10-11-23)22-8-6-21(7-9-22)25-17-30-27-26(29-16-19-12-14-35-15-13-19)32-24(18-33(25)27)20-4-2-1-3-5-20/h1-9,17-19,23H,10-16H2,(H,29,32)(H,31,34)
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InChIKey
NEKRJWRVUAHIFG-UHFFFAOYSA-N
Physicochemical Property
logP
4.794
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
80.55
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 118732118
ChEMBL ID
CHEMBL3410070
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 = 45 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8.5 nM