General Information of the Compound
Compound ID
CP0267543
Compound Name
5-(2,5-Dihydroxy-benzylamino)-N-hexyl-2-hydroxy-benzamide
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Structure
Formula
C20H26N2O4
Molecular Weight
358.438
Canonical SMILES
CCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
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InChI
InChI=1S/C20H26N2O4/c1-2-3-4-5-10-21-20(26)17-12-15(6-8-19(17)25)22-13-14-11-16(23)7-9-18(14)24/h6-9,11-12,22-25H,2-5,10,13H2,1H3,(H,21,26)
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InChIKey
MFNPKZBKWKGSLK-UHFFFAOYSA-N
Physicochemical Property
logP
3.7256
Rotatable Bonds
9
Heavy Atom Count
26
Polar Areas
101.82
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 10406106
SID: 15423446
ChEMBL ID
CHEMBL122397
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 = 14000 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 = 560 nM
   TI
   LI
   LO
   TS
CL000117 SF539 Homo sapiens (Human)  1
1
GI50 = 2300 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
GI50 = 15000 nM
   TI
   LI
   LO
   TS
CL000249 OVCAR-3 Homo sapiens (Human)  1
1
GI50 = 4000 nM
   TI
   LI
   LO
   TS