General Information of the Compound
Compound ID
CP0125492
Compound Name
methyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate
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Synonyms
PMID26882240-Compound-6
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Structure
Formula
C26H29NO5
Molecular Weight
435.52
Canonical SMILES
COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
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InChI
InChI=1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)
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InChIKey
BJRPPNOJYFZSLY-UHFFFAOYSA-N
Physicochemical Property
logP
4.6641
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
84.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 16124726
ChEMBL ID
CHEMBL427092
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: PT02791, Hypoxia-inducible factor 1-alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 2440 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 4400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 21000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PMID26882240-Compound-6 )
Drug Name PMID26882240-Compound-6
Company Korea Research Institute of Bioscience and Biotechnology Dongguk University Industry-Academic Cooperation Foundation WON, Mi-Sun KIM, Hwan-Mook LEE, Kyeong PARK, Song-Kyu LEE, Ki-Ho LEE, Chang-Woo LEE, Jung-Joon CHUNG, Kyung-Sook KIM, Bo-Kyung JIN, Ying-Lan