General Information of the Compound
Compound ID
CP0363886
Compound Name
6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
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Synonyms
CHEMBL543904
RPR-108518A
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Structure
Formula
C19H21N3O5
Molecular Weight
371.393
Canonical SMILES
COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
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InChI
InChI=1S/C19H21N3O5/c1-23-14-8-12-13(9-15(14)24-2)20-10-21-19(12)22-11-6-16(25-3)18(27-5)17(7-11)26-4/h6-10H,1-5H3,(H,20,21,22)
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InChIKey
RNCVPFCGSMNPPO-UHFFFAOYSA-N
Physicochemical Property
logP
3.4164
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
83.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
27

"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: 5330462
SID: 14804056
ChEMBL ID
CHEMBL309682
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: PT01920, Cyclin-G-associated kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 350 nM
   TI
   LI
   LO
   TS
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 = 5400 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( RPR-108518A )
Drug Name RPR-108518A
Target(s)
LCK tyrosine protein kinase (LCK)
Inhibitor