NPASS Natural Product

Natural Product: NPC474992

Natural Product ID:	NPC474992
Common Name:	2,5,7-Trimethylimidazo[4,5-E][1,2,4]Triazine-3,6-Dione
IUPAC Name:	2,5,7-trimethylimidazo[4,5-e][1,2,4]triazine-3,6-dione
Synonyms:
Molecular Formula:	C7H9N5O2
Standard InCHIKey:	CWZRWYWOEQSMAI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H9N5O2/c1-10-4-5(11(2)7(10)14)9-12(3)6(13)8-4/h1-3H3
Canonical SMILES:	O=c1nc2n(C)c(=O)n(c2nn1C)C
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
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria				PMID[11141106]

Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Individual Protein	2
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	95	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	96	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	99	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	98	%	DrugMatrix in vitro pharmacology data
NPT1210	Individual Protein	T-cell protein-tyrosine phosphatase	Homo sapiens	Activity	=	99	%	DrugMatrix in vitro pharmacology data
NPT6584	Individual Protein	Serine/threonine-protein phosphatase	Enterobacteria phage lambda	Activity	=	100	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	97	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	99	%	23398362

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 NPC474992 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	15488
0.1-0.2	13993
0.2-0.3	1207
0.3-0.4	178
0.4-0.5	20
0.5-0.6	2
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	0

Similarity Score	Similarity Level	Natural Product ID
0.6406	Remote Similarity	NPC270720

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474992 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1100
0.1-0.2	6398
0.2-0.3	1283
0.3-0.4	341
0.4-0.5	35
0.5-0.6	4
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	Drug ID	Developmental Stage
0.5926	Remote Similarity	NPD9428	Approved

Structure

External Identifiers

PubChem CID	10821671
ChEMBL	CHEMBL491332
ZINC

Physicochemical Properties

Molecular Weight:	195.08
ALogP:	-1.014
MLogP:	1.46
XLogP:	-0.776
# Rotatable Bonds:	3
Polar Surface Area:	68.58
# H-Bond Aceptor:	7
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	14

Download Data

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Structure MOL file
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