General Information of the Compound
Compound ID
CP0050726
Compound Name
4-Anilino quinazoline deriv. 10
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Structure
Formula
C14H11N3
Molecular Weight
221.263
Canonical SMILES
N(c1ccccc1)c1ncnc2ccccc12
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InChI
InChI=1S/C14H11N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H,(H,15,16,17)
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InChIKey
MTSNDBYBIZSILH-UHFFFAOYSA-N
CAS
34923-95-0
Physicochemical Property
logP
3.3734
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
37.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 324081
SID: 15365678
ChEMBL ID
CHEMBL289959
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 10700 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)  2
1
IC50 = 344 nM
   TI
   LI
   LO
   TS
2
IC50 = 346 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 346.74 nM