General Information of the Compound
Compound ID
CP0415601
Compound Name
1-N,4-N-dimethyl-4-N-(5-methylfuro[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
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Structure
Formula
C15H16N4O
Molecular Weight
268.32
Canonical SMILES
CNc1ccc(cc1)N(C)c1ncnc2occ(C)c12
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InChI
InChI=1S/C15H16N4O/c1-10-8-20-15-13(10)14(17-9-18-15)19(3)12-6-4-11(16-2)5-7-12/h4-9,16H,1-3H3
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InChIKey
CXFZABYZQCUWPA-UHFFFAOYSA-N
Physicochemical Property
logP
3.34082
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
54.19
Hydrogen Bond Donor Count
1
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: 145982666
ChEMBL ID
CHEMBL4250210
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 = 6.4 nM
   TI
   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 = 57.8 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 = 12.7 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 74 nM
   TI
   LI
   LO
   TS
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 2.9 nM
   TI
   LI
   LO
   TS
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 95 nM
   TI
   LI
   LO
   TS
CL000112 MDA-MB-435 Homo sapiens (Human)  1
1
IC50 = 74 nM
   TI
   LI
   LO
   TS