General Information of the Compound
Compound ID
CP0114909
Compound Name
(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
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Structure
Formula
C20H25ClN8O
Molecular Weight
428.928
Canonical SMILES
NC(=O)[C@H]1[C@H]2C[C@H](C=C2)[C@H]1Nc1nc(Nc2cnn(c2)C2CCNCC2)ncc1Cl
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InChI
InChI=1S/C20H25ClN8O/c21-15-9-24-20(26-13-8-25-29(10-13)14-3-5-23-6-4-14)28-19(15)27-17-12-2-1-11(7-12)16(17)18(22)30/h1-2,8-12,14,16-17,23H,3-7H2,(H2,22,30)(H2,24,26,27,28)/t11-,12+,16+,17-/m1/s1
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InChIKey
RAVOJQLJGOGZMT-FCLUMBPUSA-N
Physicochemical Property
logP
2.0825
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
122.78
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
30

"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: 68783396
ChEMBL ID
CHEMBL2071275
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: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 55 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2 nM