General Information of the Compound
Compound ID
CP0564369
Compound Name
[4-amino-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
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Structure
Formula
C22H23Cl2N5O2S
Molecular Weight
492.432
Canonical SMILES
COc1cc(Nc2nc(N)c(s2)C(=O)c2c(Cl)cccc2Cl)ccc1N1CCN(C)CC1
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InChI
InChI=1S/C22H23Cl2N5O2S/c1-28-8-10-29(11-9-28)16-7-6-13(12-17(16)31-2)26-22-27-21(25)20(32-22)19(30)18-14(23)4-3-5-15(18)24/h3-7,12H,8-11,25H2,1-2H3,(H,26,27)
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InChIKey
SJJYOUQQFZPJEG-UHFFFAOYSA-N
Physicochemical Property
logP
4.7671
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
83.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 168283767
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: PT02260, Cyclin-dependent kinase 11A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 710 nM
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