General Information of the Compound
Compound ID
CP0149294
Compound Name
(1S,2S,3R,4R)-3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
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Structure
Formula
C30H40N8O2
Molecular Weight
544.704
Canonical SMILES
CC(C)COc1cc(ccc1Nc1ncc(C#N)c(N[C@@H]2[C@@H]3C[C@@H](C=C3)[C@@H]2C(N)=O)n1)N1CCC(CC1)N(C)C
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InChI
InChI=1S/C30H40N8O2/c1-18(2)17-40-25-14-23(38-11-9-22(10-12-38)37(3)4)7-8-24(25)34-30-33-16-21(15-31)29(36-30)35-27-20-6-5-19(13-20)26(27)28(32)39/h5-8,14,16,18-20,22,26-27H,9-13,17H2,1-4H3,(H2,32,39)(H2,33,34,35,36)/t19-,20+,26+,27-/m1/s1
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InChIKey
UXBPLRFFIZKKDS-SMABIVBASA-N
Physicochemical Property
logP
3.74498
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
132.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
40

"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: 145980752
ChEMBL ID
CHEMBL4279514
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: PT01343, Fibroblast growth factor receptor 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  5
1
IC50 = 2.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 6.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 7.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 8.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Kd = 20 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000077 Ba/F3
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 162 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.2 nM
Protein ID: PT07029, Fibroblast growth factor receptor 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 162 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 237 nM
   TI
   LI
   LO
   TS