General Information of the Compound
Compound ID
CP0364550
Compound Name
3-[(5-fluoropyridin-2-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
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Structure
Formula
C19H15FN8S
Molecular Weight
406.45
Canonical SMILES
Cc1cn2c(cnc2c(Nc2cc(Cc3ccc(F)cn3)ns2)n1)-c1cn[nH]c1
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InChI
InChI=1S/C19H15FN8S/c1-11-10-28-16(12-6-23-24-7-12)9-22-19(28)18(25-11)26-17-5-15(27-29-17)4-14-3-2-13(20)8-21-14/h2-3,5-10H,4H2,1H3,(H,23,24)(H,25,26)
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InChIKey
UQRIWYJCIHLDPZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.75282
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
96.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 25145568
SID: 56473051
ChEMBL ID
CHEMBL4226036
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: PT01223, Aurora kinase B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 = 486 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 13 nM