General Information of the Compound
Compound ID
CP0073979
Compound Name
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
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Structure
Formula
C24H27N7O
Molecular Weight
429.528
Canonical SMILES
COc1cc(ccc1Nc1nccc(n1)-c1cn(C)c2cnccc12)N1CCN(C)CC1
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InChI
InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
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InChIKey
ZYVXTMKTGDARKR-UHFFFAOYSA-N
Physicochemical Property
logP
3.5343
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
71.34
Hydrogen Bond Donor Count
1
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: 72716071
ChEMBL ID
CHEMBL3421968
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: PT00874, Cyclin-dependent kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 4473 nM
   TI
   LI
   LO
   TS
Protein ID: PT01592, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 153 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30000 nM
2 Ki = 4.4 nM
Protein ID: PT01056, Dual specificity tyrosine-phosphorylation-regulated kinase 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 42 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 81 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
2 Ki = 11.2 nM