NPASS Natural Product

Natural Product: NPC326909

Natural Product ID:	NPC326909
Common Name:	Oxypurinol
IUPAC Name:	1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
Synonyms:	Oxipurinol; Oxypurinol
Molecular Formula:	C5H4N4O2
Standard InCHIKey:	HXNFUBHNUDHIGC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
Canonical SMILES:	O=c1nc(O)c2c(n1)[nH][nH]c2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			PMID[838831]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			PMID[24023812]

Biological Activity

Activity Type	# Activity
Kd	1
Ki	2
Potency	7

Activity Type	# Activity
Individual Protein	6
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4896	Individual Protein	Purine nucleoside phosphorylase	Mycobacterium tuberculosis	Kd	=	794328.23	nM	20570524
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		100	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1584.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8707.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	Ki	=	1000	nM	25060641
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	Ki	=	35	nM	25060641
NPT2	Others	Unspecified		Potency		489.7	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC326909 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	59
0.1-0.2	24999
0.2-0.3	5225
0.3-0.4	543
0.4-0.5	60
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC326909 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	55
0.1-0.2	4722
0.2-0.3	3804
0.3-0.4	453
0.4-0.5	120
0.5-0.6	5
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8828	Approved
0.6029	Remote Similarity	NPD8568	Discontinued
0.5606	Remote Similarity	NPD8570	Approved

Structure

External Identifiers

PubChem CID	4644
ChEMBL	CHEMBL859
ZINC

Physicochemical Properties

Molecular Weight:	152.03
ALogP:	-2.1249
MLogP:	1.35
XLogP:	-0.21
# Rotatable Bonds:	1
Polar Surface Area:	86.08
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	11

Download Data

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General Info & Identifiers & Properties
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