General Information of the Compound
Compound ID
CP0270683
Compound Name
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-N-(3-phenyl-propyl)-benzamide
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Structure
Formula
C23H24N2O4
Molecular Weight
392.455
Canonical SMILES
Oc1ccc(O)c(CNc2ccc(O)c(c2)C(=O)NCCCc2ccccc2)c1
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InChI
InChI=1S/C23H24N2O4/c26-19-9-11-21(27)17(13-19)15-25-18-8-10-22(28)20(14-18)23(29)24-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,25-28H,4,7,12,15H2,(H,24,29)
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InChIKey
NWPOOMNWBCXQHP-UHFFFAOYSA-N
Physicochemical Property
logP
3.7781
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
101.82
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 10500718
SID: 15525699
ChEMBL ID
CHEMBL341946
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 = 1000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
GI50 = 24000 nM
   TI
   LI
   LO
   TS
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
GI50 = 2400 nM
   TI
   LI
   LO
   TS
CL000112 MDA-MB-435 Homo sapiens (Human)  1
1
GI50 = 18000 nM
   TI
   LI
   LO
   TS
CL000117 SF539 Homo sapiens (Human)  1
1
GI50 = 16000 nM
   TI
   LI
   LO
   TS
CL000249 OVCAR-3 Homo sapiens (Human)  1
1
GI50 = 6500 nM
   TI
   LI
   LO
   TS
CL000366 UACC-62 Homo sapiens (Human)  1
1
GI50 = 14000 nM
   TI
   LI
   LO
   TS