General Information of the Compound
Compound ID
CP0320349
Compound Name
N-benzyl-5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzamide
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Structure
Formula
C21H20N2O4
Molecular Weight
364.401
Canonical SMILES
Oc1ccc(O)c(CNc2ccc(O)c(c2)C(=O)NCc2ccccc2)c1
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InChI
InChI=1S/C21H20N2O4/c24-17-7-9-19(25)15(10-17)13-22-16-6-8-20(26)18(11-16)21(27)23-12-14-4-2-1-3-5-14/h1-11,22,24-26H,12-13H2,(H,23,27)
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InChIKey
QPNICESGZANARJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3455
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
101.82
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
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: 10428841
SID: 15448319
ChEMBL ID
CHEMBL140774
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: PT01605, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 8000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
GI50 = 3200 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
GI50 = 16000 nM
   TI
   LI
   LO
   TS
CL000249 OVCAR-3 Homo sapiens (Human)  1
1
GI50 = 21000 nM
   TI
   LI
   LO
   TS
CL000307 SN12C Homo sapiens (Human)  1
1
GI50 = 12000 nM
   TI
   LI
   LO
   TS