General Information of the Compound
Compound ID
CP0065935
Compound Name
CAS_479-18-5
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Synonyms
(+-)-7-(2,3-Dihydroxypropyl)theophylline
(+-)-diprophylline
(+-)-dyphylline
(1,2-Dihydroxy-3-propyl)thiophyllin
1,3-Dimethyl-7-(2,3-dihydroxypropyl)xanthine
1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine
7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
7-(2,3-Dihydroxypropyl)theophylline
7-(2,3-Dioxypropyl)theophylline
7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
7-(beta,gamma-Dihydroxypropyl)theophylline
7-(beta.,.gamma.-Dihydroxypropyl)theophylline
7-DIHYDROXYPROPYLTHEOPHYLLINE
7-[2,3-Dihydroxypropyl]-theophylline
AFI-Phyllin
Aristophyllin
Asthmolysin
Astmamasit
Astrophyllin
COR-theophylline
Circain
Circair
Coronal
Coronarin
Corphyllin
Dihydroxypropyl theophylline
Dihydroxypropyl theopylin
Dihydroxypropyl theopylin (german)
Dihydroxypropyltheophylline
Dilor G
Dilor-400
Diphyllin (VAN)
Diprofilina
Diprofilina [INN-Spanish]
Diprofillin
Diprofillina
Diprofillina [DCIT]
Diprofilline
Diprophyllin
Diprophylline
Diprophylline (JAN/INN)
Diprophyllinum
Diprophyllinum [INN-Latin]
Dipropylline
Droxine
Dyflex
Dyphylline
Dyphylline (USP)
Dyphylline [USAN]
Glyfyllin
Glyphyllin
Glyphylline
Glyphyllinum
Hidroxiteofillina
Hiphyllin
Hyphylline
Iphyllin
Isophyllen
Liactemin
Lufyllin
Lufyllin (TN)
Neo-Vasophylline
Neophyl
Neophyllin
Neophyllin M
Neophylline
Neostenovasan
Neothylline
Neothylline, Lufyllin, diprophylline,Dyphylline
Neotilina
Neufil
Neutrafil
Neutrafillina
Neutraphyllin
Neutraphylline
Neutroxantina
PMID28870136-Compound-43
Propyphyllin
Protheophylline
Purifilin
Silbephyllin
Silbephylline
Solufilin
Solufyllin
Soluphyllin
Synthophylline
Tefilan
Teofen
Tesfen
Theal
Theal ampules
Thefylan
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Structure
Formula
C10H14N4O4
Molecular Weight
254.246
Canonical SMILES
Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O
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InChI
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
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InChIKey
KSCFJBIXMNOVSH-UHFFFAOYSA-N
CAS
68350-70-9
52756-53-3
479-18-5
Physicochemical Property
logP
-2.2131
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
102.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
18

"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: 3182
SID: 15020457
ChEMBL ID
CHEMBL1752
DrugBank ID
DB00651
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Dyphylline )
Drug Name Dyphylline
Indication
Acute bronchial asthma
Approved
Target(s)
Phosphodiesterase 4A (PDE4A)
 Target Info 
Inhibitor
Drug 2 ( PMID28870136-Compound-43 )
Drug Name PMID28870136-Compound-43
Company ST. JUDE CHILDREN'S RESEARCH HOSPITAL, INC
Target(s)
Ecto-5'-nucleotidase (CD73)
 Target Info 
Inhibitor