General Information of the Compound
Compound ID
CP0432230
Compound Name
N-(2,3-dihydro-1-benzofuran-5-yl)-N,2,6-trimethylfuro[2,3-d]pyrimidin-4-amine
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Structure
Formula
C17H17N3O2
Molecular Weight
295.342
Canonical SMILES
CN(c1ccc2OCCc2c1)c1nc(C)nc2oc(C)cc12
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InChI
InChI=1S/C17H17N3O2/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/h4-5,8-9H,6-7H2,1-3H3
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InChIKey
ZLSQRDSMJBPDCF-UHFFFAOYSA-N
Physicochemical Property
logP
3.54244
Rotatable Bonds
2
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: 118729846
ChEMBL ID
CHEMBL3403513
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 = 226.4 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
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 24.6 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 = 6.7 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 = 32.4 nM
   TI
   LI
   LO
   TS
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 38.3 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
GI50 = 40.2 nM
   TI
   LI
   LO
   TS
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
GI50 = 37.6 nM
   TI
   LI
   LO
   TS
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
GI50 = 58.1 nM
   TI
   LI
   LO
   TS
CL000112 MDA-MB-435 Homo sapiens (Human)  2
1
GI50 = 14 nM
   TI
   LI
   LO
   TS
2
IC50 = 96.2 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
GI50 = 44.1 nM
   TI
   LI
   LO
   TS
CL000349 NCI-ADR-RES Homo sapiens (Human)  1
1
GI50 = 26.5 nM
   TI
   LI
   LO
   TS
CL000399 SR Homo sapiens (Human)  1
1
GI50 = 36.6 nM
   TI
   LI
   LO
   TS
CL000423 IGROV-1 Homo sapiens (Human)  1
1
GI50 = 62.9 nM
   TI
   LI
   LO
   TS
CL000652 KM12 Homo sapiens (Human)  1
1
GI50 = 40.1 nM
   TI
   LI
   LO
   TS