General Information of the Compound
Compound ID
CP0537688
Compound Name
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4,5-dimethyl-1H-pyrimidin-6-one
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Structure
Formula
C17H19N5O2
Molecular Weight
325.372
Canonical SMILES
CCOc1ccc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1
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InChI
InChI=1S/C17H19N5O2/c1-5-24-12-6-7-14-13(8-12)11(4)19-16(20-14)22-17-18-10(3)9(2)15(23)21-17/h6-8H,5H2,1-4H3,(H2,18,19,20,21,22,23)
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InChIKey
YAURPXLONXUWGZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.78066
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
92.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 135447181
ChEMBL ID
CHEMBL3337615
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: PT02212, Signal transducer and activator of transcription 1-alpha/beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000403 CAL-33 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000403 CAL-33 Homo sapiens (Human)  1
1
IC50 = 11700 nM
   TI
   LI
   LO
   TS