General Information of the Compound
Compound ID
CP0858674
Compound Name
N-(4-Methoxyphenyl)-N,2,6-trimethylfuro[2,3-d]pyrimidin-4-amine hydrochloride
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Structure
Formula
C16H18ClN3O2
Molecular Weight
319.792
Canonical SMILES
COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1.Cl
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InChI
InChI=1S/C16H17N3O2.ClH/c1-10-9-14-15(17-11(2)18-16(14)21-10)19(3)12-5-7-13(20-4)8-6-12;/h5-9H,1-4H3;1H
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InChIKey
WZIIUILMMRGPJL-UHFFFAOYSA-N
Physicochemical Property
logP
4.03794
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
51.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 90682879
ChEMBL ID
CHEMBL3298000
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 = 82.3 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 = 21.9 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 = 20.2 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 137.7 nM
   TI
   LI
   LO
   TS
CL000084 SK-OV-3 Homo sapiens (Human)  2
1
IC50 = 50.4 nM
   TI
   LI
   LO
   TS
2
IC50 = 62.1 nM
   TI
   LI
   LO
   TS
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 147.6 nM
   TI
   LI
   LO
   TS
CL000112 MDA-MB-435 Homo sapiens (Human)  2
1
IC50 = 47 nM
   TI
   LI
   LO
   TS
2
IC50 = 53 nM
   TI
   LI
   LO
   TS
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
IC50 = 7.1 nM
   TI
   LI
   LO
   TS