General Information of the Compound
Compound ID
CP0042893
Compound Name
ethyl 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzoate
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Structure
Formula
C25H28ClN5O3
Molecular Weight
481.984
Canonical SMILES
CCOC(=O)c1cccc(c1)-c1nc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)ncc1Cl
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InChI
InChI=1S/C25H28ClN5O3/c1-4-34-24(32)18-7-5-6-17(14-18)23-20(26)16-27-25(29-23)28-19-8-9-21(22(15-19)33-3)31-12-10-30(2)11-13-31/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,28,29)
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InChIKey
ANMMEXVLDZGIOZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.4777
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
79.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 71713181
ChEMBL ID
CHEMBL2403062
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 = 6640 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2680 nM