General Information of the Compound
Compound ID
CP0520594
Compound Name
2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
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Structure
Formula
C15H15N5O
Molecular Weight
281.319
Canonical SMILES
Cc1ccc2c(C)nc(Nc3nc(=O)cc(C)[nH]3)nc2c1
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InChI
InChI=1S/C15H15N5O/c1-8-4-5-11-10(3)17-15(18-12(11)6-8)20-14-16-9(2)7-13(21)19-14/h4-7H,1-3H3,(H2,16,17,18,19,20,21)
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InChIKey
PMJSZWUAOZHRJI-UHFFFAOYSA-N
Physicochemical Property
logP
2.38196
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
83.56
Hydrogen Bond Donor Count
2
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: 135484682
SID: 126494449
ChEMBL ID
CHEMBL3337620
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 = 39700 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 = 19100 nM
   TI
   LI
   LO
   TS