General Information of the Compound
Compound ID
CP0321819
Compound Name
N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
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Structure
Formula
C22H25N5O2
Molecular Weight
391.475
Canonical SMILES
O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)nccn12
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InChI
InChI=1S/C22H25N5O2/c28-22(26-18-5-6-18)17-3-1-16(2-4-17)19-14-25-21-20(23-9-10-27(19)21)24-13-15-7-11-29-12-8-15/h1-4,9-10,14-15,18H,5-8,11-13H2,(H,23,24)(H,26,28)
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InChIKey
UIDRJOAJUDGRLX-UHFFFAOYSA-N
Physicochemical Property
logP
3.127
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
80.55
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 50914591
SID: 113030874
ChEMBL ID
CHEMBL3410068
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 = 380 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 35 nM