General Information of the Compound
Compound ID
CP0272982
Compound Name
4-(3-Chloro-phenoxy)-6,7-dimethoxy-quinazoline
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Synonyms
4-(3-Chloro-phenoxy)-6,7-dimethoxy-quinazoline
BDBM50291080
CHEMBL135853
SCHEMBL6182199
XDUSWBSGDKRQAF-UHFFFAOYSA-N
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Structure
Formula
C16H13ClN2O3
Molecular Weight
316.744
Canonical SMILES
COc1cc2ncnc(Oc3cccc(Cl)c3)c2cc1OC
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InChI
InChI=1S/C16H13ClN2O3/c1-20-14-7-12-13(8-15(14)21-2)18-9-19-16(12)22-11-5-3-4-10(17)6-11/h3-9H,1-2H3
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InChIKey
XDUSWBSGDKRQAF-UHFFFAOYSA-N
Physicochemical Property
logP
4.0927
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
53.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 9948853
SID: 14923668
ChEMBL ID
CHEMBL135853
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: PT00876, Tyrosine-protein kinase Lck
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 1000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-(3-Chloro-phenoxy)-6,7-dimethoxy-quinazoline )
Drug Name 4-(3-Chloro-phenoxy)-6,7-dimethoxy-quinazoline
Target(s)
LCK tyrosine protein kinase (LCK)
Inhibitor