General Information of the Compound
Compound ID
CP0314615
Compound Name
US9238644, 17
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Structure
Formula
C24H28ClN7O
Molecular Weight
465.989
Canonical SMILES
NC(=O)C1(CC1)c1ccccc1CCc1nc(Nc2cnn(c2)C2CCNCC2)ncc1Cl
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InChI
InChI=1S/C24H28ClN7O/c25-20-14-28-23(30-17-13-29-32(15-17)18-7-11-27-12-8-18)31-21(20)6-5-16-3-1-2-4-19(16)24(9-10-24)22(26)33/h1-4,13-15,18,27H,5-12H2,(H2,26,33)(H,28,30,31)
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InChIKey
GVZZEKBXTZEWOA-UHFFFAOYSA-N
Physicochemical Property
logP
3.2967
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
110.75
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 73296712
ChEMBL ID
CHEMBL3954050
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
CL000749 HUVEC-C Homo sapiens (Human)  1
1
IC50 = 393 nM
   TI
   LI
   LO
   TS
Protein ID: PT00925, Vascular endothelial growth factor receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000749 HUVEC-C Homo sapiens (Human)  1
1
IC50 = 62 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM