General Information of the Compound
Compound ID
CP0425261
Compound Name
N-(1-benzofuran-5-yl)-N,2,6-trimethylfuro[2,3-d]pyrimidin-4-amine
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Structure
Formula
C17H15N3O2
Molecular Weight
293.326
Canonical SMILES
CN(c1ccc2occc2c1)c1nc(C)nc2oc(C)cc12
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InChI
InChI=1S/C17H15N3O2/c1-10-8-14-16(18-11(2)19-17(14)22-10)20(3)13-4-5-15-12(9-13)6-7-21-15/h4-9H,1-3H3
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InChIKey
VJPNHYPQDUWYAM-UHFFFAOYSA-N
Physicochemical Property
logP
4.35374
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
55.3
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: 118729847
ChEMBL ID
CHEMBL3403514
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 = 306.6 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
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 25 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 = 5.8 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
GI50 = 51.9 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 242.7 nM
   TI
   LI
   LO
   TS
CL000118 U-251MG Homo sapiens (Human)  1
1
GI50 = 84 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
GI50 = 198 nM
   TI
   LI
   LO
   TS
CL000145 NCI-H460 Homo sapiens (Human)  1
1
GI50 = 138 nM
   TI
   LI
   LO
   TS
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
GI50 = 31.5 nM
   TI
   LI
   LO
   TS
CL000244 786-O Homo sapiens (Human)  1
1
GI50 = 1040 nM
   TI
   LI
   LO
   TS
CL000307 SN12C Homo sapiens (Human)  1
1
GI50 = 611 nM
   TI
   LI
   LO
   TS
CL000349 NCI-ADR-RES Homo sapiens (Human)  1
1
GI50 = 37.6 nM
   TI
   LI
   LO
   TS
CL000399 SR Homo sapiens (Human)  1
1
GI50 = 62.4 nM
   TI
   LI
   LO
   TS
CL000423 IGROV-1 Homo sapiens (Human)  1
1
GI50 = 142 nM
   TI
   LI
   LO
   TS