General Information of the Compound
Compound ID
CP0383276
Compound Name
N-(4-methoxyphenyl)-N,2,6-trimethylfuro[2,3-d]pyrimidin-4-amine
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Structure
Formula
C16H17N3O2
Molecular Weight
283.331
Canonical SMILES
COc1ccc(cc1)N(C)c1nc(C)nc2oc(C)cc12
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InChI
InChI=1S/C16H17N3O2/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
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InChIKey
KVMLMFRXRZLEGU-UHFFFAOYSA-N
Physicochemical Property
logP
3.61614
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
51.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 44611919
SID: 87461853
ChEMBL ID
CHEMBL3297898
DrugBank ID
DB17199
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 = 68.2 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 = 22.8 nM
   TI
   LI
   LO
   TS
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 22.8 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 = 19.1 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000002 K-562 Homo sapiens (Human)  1
1
GI50 = 13.2 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 27.2 nM
   TI
   LI
   LO
   TS
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 20.8 nM
   TI
   LI
   LO
   TS
CL000067 HCT 116 Homo sapiens (Human)  1
1
GI50 = 34 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
GI50 = 37.6 nM
   TI
   LI
   LO
   TS
CL000073 A-498 Homo sapiens (Human)  1
1
GI50 = 19.5 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
GI50 = 42.2 nM
   TI
   LI
   LO
   TS
CL000084 SK-OV-3 Homo sapiens (Human)  2
1
GI50 = 25.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 36.7 nM
   TI
   LI
   LO
   TS
CL000104 SW620 Homo sapiens (Human)  1
1
GI50 = 29.8 nM
   TI
   LI
   LO
   TS
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
GI50 = 25.3 nM
   TI
   LI
   LO
   TS
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
GI50 = 44.3 nM
   TI
   LI
   LO
   TS
CL000112 MDA-MB-435 Homo sapiens (Human)  1
1
IC50 = 17.1 nM
   TI
   LI
   LO
   TS
CL000115 SNB-19 Homo sapiens (Human)  1
1
GI50 = 33.3 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
GI50 = 26.2 nM
   TI
   LI
   LO
   TS
CL000145 NCI-H460 Homo sapiens (Human)  1
1
GI50 = 33.1 nM
   TI
   LI
   LO
   TS
CL000163 COLO 205 Homo sapiens (Human)  1
1
GI50 = 20 nM
   TI
   LI
   LO
   TS
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
GI50 = 34.9 nM
   TI
   LI
   LO
   TS
CL000212 Malme-3M Homo sapiens (Human)  1
1
GI50 = 42.3 nM
   TI
   LI
   LO
   TS
CL000242 SK-MEL-5 Homo sapiens (Human)  1
1
GI50 = 22.9 nM
   TI
   LI
   LO
   TS
CL000307 SN12C Homo sapiens (Human)  1
1
GI50 = 56.7 nM
   TI
   LI
   LO
   TS
CL000313 SK-MEL-28 Homo sapiens (Human)  1
1
GI50 = 37.7 nM
   TI
   LI
   LO
   TS
CL000619 SK-MEL-2 Homo sapiens (Human)  1
1
GI50 = 33.9 nM
   TI
   LI
   LO
   TS
CL000637 M14 Homo sapiens (Human)  1
1
GI50 = 23.3 nM
   TI
   LI
   LO
   TS
CL000652 KM12 Homo sapiens (Human)  1
1
GI50 = 21.1 nM
   TI
   LI
   LO
   TS