General Information of the Compound
Compound ID
CP0364548
Compound Name
N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(pyrrol-1-ylmethyl)-1,2-thiazol-5-amine
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Structure
Formula
C18H16N8S
Molecular Weight
376.449
Canonical SMILES
Cc1cn2c(cnc2c(Nc2cc(Cn3cccc3)ns2)n1)-c1cn[nH]c1
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InChI
InChI=1S/C18H16N8S/c1-12-10-26-15(13-7-20-21-8-13)9-19-18(26)17(22-12)23-16-6-14(24-27-16)11-25-4-2-3-5-25/h2-10H,11H2,1H3,(H,20,21)(H,22,23)
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InChIKey
RKRJYSMZCAUETE-UHFFFAOYSA-N
Physicochemical Property
logP
3.47772
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
88.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
27

"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: 145970473
ChEMBL ID
CHEMBL4228586
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 = 530 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 13 nM