General Information of the Compound
Compound ID
CP0041221
Compound Name
1-(5-Oxohexyl)theobromine (pentoxifylline)
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Synonyms
1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion
1-(5-Oxohexyl)-3,7-dimethylxanthine
1-(5-Oxohexyl)theobromine
3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione
3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione
3,7-Dimethyl-1-(5-oxohexyl) xantine
3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione
3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione
3,7-Dimethyl-1-(5-oxohexyl)xanthine
3,7-Dimethyl-1-(5-oxohexyl)xantine
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
Agapurin
Agapurin Retard
Artal (TN)
Azupentat
BL 191
BL-191
BL191
Cis-9-Octadecenoyl coenzyme A
Dimethyloxohexylxanthine
Durapental
EHT 0201
EHT-0201
EHT-201
EHT0201
Flexital (TN)
Hemovas
IN1161
Ikomio
Oxpentifylline
P 1784
PENTOXYPHYLINE;PNX
PMID28870136-Compound-49
Pentox (TN)
Pentoxifilina
Pentoxifilina [INN-Spanish]
Pentoxifyllin
Pentoxifylline
Pentoxifylline (JAN/USP/INN)
Pentoxifylline [USAN:INN:JAN]
Pentoxifyllinum
Pentoxifyllinum [INN-Latin]
Pentoxil
Pentoxil (TN)
Pentoxin (TN)
Pentoxiphyllin
Pentoxiphylline
Pentoxiphyllium
Pentoxyfylline
Pentoxyphyllin
Pentoxyphylline
Ralofect
Rentylin
Torental
Trental (TN)
Trental;Vasofirin
Vazofirin
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Structure
Formula
C13H18N4O3
Molecular Weight
278.312
Canonical SMILES
CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O
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InChI
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
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InChIKey
BYPFEZZEUUWMEJ-UHFFFAOYSA-N
CAS
6493-05-6
Physicochemical Property
logP
0.193
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
78.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
20

"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: 4740
SID: 14799544
ChEMBL ID
CHEMBL628
DrugBank ID
DB00806
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: PT01305, 3',5'-cyclic-AMP phosphodiesterase 4B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 90000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 5180 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PMID28870136-Compound-49 )
Drug Name PMID28870136-Compound-49
Company ST. JUDE CHILDREN'S RESEARCH HOSPITAL, INC
Target(s)
Ecto-5'-nucleotidase (CD73)
 Target Info 
Inhibitor
Drug 2 ( Pentoxifylline )
Drug Name Pentoxifylline
Company Aventis Pharmaceuticals Inc.
Indication
Intermittent claudication
Approved
Target(s)
Tumor necrosis factor (TNF)
 Target Info 
-