General Information of the Compound
Compound ID
CP0221823
Compound Name
3-chloro-5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzonitrile
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Structure
Formula
C23H22Cl2N6O
Molecular Weight
469.376
Canonical SMILES
COc1cc(Nc2ncc(Cl)c(n2)-c2cc(Cl)cc(c2)C#N)ccc1N1CCN(C)CC1
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InChI
InChI=1S/C23H22Cl2N6O/c1-30-5-7-31(8-6-30)20-4-3-18(12-21(20)32-2)28-23-27-14-19(25)22(29-23)16-9-15(13-26)10-17(24)11-16/h3-4,9-12,14H,5-8H2,1-2H3,(H,27,28,29)
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InChIKey
JHSXCPVQTSCITM-UHFFFAOYSA-N
Physicochemical Property
logP
4.82608
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
77.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 71713177
ChEMBL ID
CHEMBL2403058
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: PT01042, Serine/threonine-protein kinase PAK 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000249 OVCAR-3 Homo sapiens (Human)  1
1
EC50 = 39500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 227 nM