NPASS Natural Product

Natural Product: NPC321393

Natural Product ID:	NPC321393
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C10H12N4O5
Standard InCHIKey:	KFQUAMTWOJHPEJ-DAGMQNCNSA-N
Standard InCHI:	InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6-,7-,10-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ncc2c1ncnc2O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

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

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
ED50	1
Ki	2
MIC	1
Others	4

Activity Type	# Activity
Individual Protein	6
Organism	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1291	Individual Protein	Purine nucleoside phosphorylase	Homo sapiens	Inhibition	=	8	%	11959007
NPT1291	Individual Protein	Purine nucleoside phosphorylase	Homo sapiens	Inhibition	=	28	%	11959007
NPT1291	Individual Protein	Purine nucleoside phosphorylase	Homo sapiens	Ki	=	2000000	nM	11959007
NPT1291	Individual Protein	Purine nucleoside phosphorylase	Homo sapiens	Inhibition	=	11	%	11959007
NPT1291	Individual Protein	Purine nucleoside phosphorylase	Homo sapiens	Inhibition	=	22	%	11959007
NPT1291	Individual Protein	Purine nucleoside phosphorylase	Homo sapiens	Ki	=	1800000	nM	11959007
NPT3129	Organism	Eimeria tenella	Eimeria tenella	MIC	=	20	ug/ml	7131482
NPT3697	Organism	Leishmania tropica	Leishmania tropica	ED50	=	0.076	nM	6471066

Showing 1 to 8 of 8 entries

Previous1Next

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 NPC321393 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	406
0.1-0.2	14455
0.2-0.3	12809
0.3-0.4	2609
0.4-0.5	490
0.5-0.6	36
0.6-0.7	56
0.7-0.8	28
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5614	Remote Similarity	NPC57279
0.5621	Remote Similarity	NPC14330
0.5671	Remote Similarity	NPC139776
0.568	Remote Similarity	NPC287876
0.5695	Remote Similarity	NPC160666

Showing 1 to 5 of 100 entries

Previous1 2 3 4 5…20Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC321393 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	152
0.1-0.2	1751
0.2-0.3	3778
0.3-0.4	2096
0.4-0.5	1160
0.5-0.6	156
0.6-0.7	47
0.7-0.8	19
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5602	Remote Similarity	NPD1734	Clinical (unspecified phase)
0.5616	Remote Similarity	NPD4187	Clinical (unspecified phase)
0.5618	Remote Similarity	NPD7158	Phase 1
0.5621	Remote Similarity	NPD9633	Phase 3
0.5636	Remote Similarity	NPD306	Approved

Showing 1 to 5 of 103 entries

Previous1 2 3 4 5…21Next

Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL1688966
ZINC

Physicochemical Properties

Molecular Weight:	268.08
ALogP:	-1.9895
MLogP:	1.57
XLogP:	-2.06
# Rotatable Bonds:	6
Polar Surface Area:	133.75
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	19

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs