General Information of the Compound
Compound ID
CP0251838
Compound Name
US9340555, 15
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Structure
Formula
C31H34FN5O4S
Molecular Weight
591.709
Canonical SMILES
Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(sc34)C(=O)NCCCN3CCCC(CO)C3)cc2)c1
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InChI
InChI=1S/C31H34FN5O4S/c1-20-5-10-24(32)25(16-20)36-31(40)35-22-6-8-23(9-7-22)41-27-11-13-33-26-17-28(42-29(26)27)30(39)34-12-3-15-37-14-2-4-21(18-37)19-38/h5-11,13,16-17,21,38H,2-4,12,14-15,18-19H2,1H3,(H,34,39)(H2,35,36,40)
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InChIKey
MPCFFXIIMLGUSM-UHFFFAOYSA-N
Physicochemical Property
logP
6.00432
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
115.82
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 86290583
ChEMBL ID
CHEMBL3932948
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: PT01142, Vascular endothelial growth factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000749 HUVEC-C Homo sapiens (Human)  1
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
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 = 39 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM