General Information of the Compound
Compound ID
CP0036281
Compound Name
ALLOPURINOL
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Synonyms
4-HPP
A 8003
AL-100
Adenock
Ailural
Ailurial
Allo-Puren
Allohexal
Allohexal (TN)
Allohexan
Alloprin
Allopur
Allopurin
Allopurinol
Allopurinol(I)
Allopurinolum
Allorin
Allosig (TN)
Allozym
Allpargin
Allural
Aloprim
Alopurinol
Aloral
Alositol
Aluline
Anoprolin
Anzief
Apo-Allopurinol
Apulonga
Apurin
Apurol
Atisuril
B. W. 56-158
BW 56-158
BW 56158
BW-56-158
Bleminol
Bloxanth
Caplenal
Capurate
Cellidrin
Cosuric
Dabrosin
Dabroson
Dura Al
Embarin
Epidropal
Epuric
Foligan
Geapur
Gichtex
Gotax
Hamarin
Hexanuret
Jenapurinol
Ketanrift
Ketobun-A
Ledopur
Lopurin
Lysuron
Milurit
Milurite
Miniplanor
Monarch
Nektrohan
Novopurol
Pan Quimica
Progout
Progout (TN)
Pureduct
Puricos (TN)
Purinol
Quimica, Pan
Remid
Riball
Rimapurinol
Roucol
Sigapurol
Suspendol
Takanarumin
Tipuric
Urbol
Uribenz
Uricemil
Uridocid
Uriprim
Uripurinol
Uritas
Urobenyl
Urolit
Urosin
Urtias
Urtias 100
Xanthomax
Xanturat
Xanturic
Zygout
Zyloprim
Zyloprim (TN)
Zyloric
Zyloric (TN)
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Structure
Formula
C5H4N4O
Molecular Weight
136.114
Canonical SMILES
O=c1[nH]cnc2n[nH]cc12
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InChI
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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InChIKey
OFCNXPDARWKPPY-UHFFFAOYSA-N
CAS
315-30-0
Physicochemical Property
logP
-0.3538
Rotatable Bonds
0
Heavy Atom Count
10
Polar Areas
74.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
10

"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: 135401907
SID: 22395219
ChEMBL ID
CHEMBL1467
DrugBank ID
DB00437
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: PT00862, Adenosine receptor A2a
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000079 Expi293F
 Cell Line Info 
Homo sapiens (Human)  1
1
Kd = 77000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 25929 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03602, Shiga toxin subunit A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000057 Vero
 Cell Line Info 
Chlorocebus sabaeus (Green monkey)  1
1
IC50 = 23900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Allopurinol )
Drug Name Allopurinol
Company GlaxoSmithKline
Indication
Hyperuricaemia
Approved
Target(s)
Xanthine dehydrogenase/oxidase (XDH)
 Target Info 
Inhibitor