General Information of the Compound
Compound ID
CP0548534
Compound Name
N,5-dimethyl-N-(4-methylsulfanylphenyl)furo[2,3-d]pyrimidin-4-amine
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Structure
Formula
C15H15N3OS
Molecular Weight
285.372
Canonical SMILES
CSc1ccc(cc1)N(C)c1ncnc2occ(C)c12
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InChI
InChI=1S/C15H15N3OS/c1-10-8-19-15-13(10)14(16-9-17-15)18(2)11-4-6-12(20-3)7-5-11/h4-9H,1-3H3
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InChIKey
XGNXYCZBBNAIIL-UHFFFAOYSA-N
Physicochemical Property
logP
4.02102
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
42.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 132942958
ChEMBL ID
CHEMBL4239716
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 7.2 nM
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   LI
   LO
   TS
Protein ID: PT00844, Platelet-derived growth factor receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 62.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 13.6 nM
   TI
   LI
   LO
   TS