General Information of the Compound
Compound ID
CP0283354
Compound Name
N-(2-aminophenyl)-3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]propanamide
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Structure
Formula
C36H29ClFN5O2
Molecular Weight
618.112
Canonical SMILES
Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
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InChI
InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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InChIKey
WYZOMYWEQQWFAG-UHFFFAOYSA-N
Physicochemical Property
logP
8.5654
Rotatable Bonds
10
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: 49855951
SID: 104228987
ChEMBL ID
CHEMBL1630116
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 > 32000 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
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 8600 nM
   TI
   LI
   LO
   TS
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 13000 nM
   TI
   LI
   LO
   TS
CL000217 CAL-27 Homo sapiens (Human)  1
1
IC50 = 200 nM
   TI
   LI
   LO
   TS
CL000261 SK-BR-3 Homo sapiens (Human)  1
1
IC50 = 4400 nM
   TI
   LI
   LO
   TS