General Information of the Compound
Compound ID
CP0379146
Compound Name
4,5-dimethyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
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Structure
Formula
C17H19N5O
Molecular Weight
309.373
Canonical SMILES
Cc1cc2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2cc1C
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InChI
InChI=1S/C17H19N5O/c1-8-6-13-12(5)19-16(20-14(13)7-9(8)2)22-17-18-11(4)10(3)15(23)21-17/h6-7H,1-5H3,(H2,18,19,20,21,22,23)
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InChIKey
RSRFPGRMZHUKON-UHFFFAOYSA-N
Physicochemical Property
logP
2.9988
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
83.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 135438905
SID: 17419068
ChEMBL ID
CHEMBL3337623
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 = 10400 nM
   TI
   LI
   LO
   TS