General Information of the Compound
Compound ID
CP0053560
Compound Name
(E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)phenyl)acrylamide
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Structure
Formula
C36H27ClFN5O2
Molecular Weight
616.096
Canonical SMILES
Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
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InChI
InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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InChIKey
OZWPBBYNOKRDFB-LFIBNONCSA-N
Physicochemical Property
logP
8.646
Rotatable Bonds
9
Heavy Atom Count
45
Polar Areas
102.16
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
45

"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: 49855949
SID: 104228985
ChEMBL ID
CHEMBL1630114
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00995, Histone deacetylase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 32000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 32000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01499, Histone deacetylase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 32000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 8400 nM
   TI
   LI
   LO
   TS
CL000217 CAL-27 Homo sapiens (Human)  1
1
IC50 > 16000 nM
   TI
   LI
   LO
   TS