NPASS Natural Product

Natural Product: NPC270720

Natural Product ID:	NPC270720
Common Name:	2,6,8-Trimethylpyrimido[5,4-E][1,2,4]Triazine-3,5,7-Trione
IUPAC Name:	2,6,8-trimethylpyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
Synonyms:
Molecular Formula:	C8H9N5O3
Standard InCHIKey:	NLCDJWLDGSBUOQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H9N5O3/c1-11-5-4(6(14)12(2)8(11)16)9-7(15)13(3)10-5/h1-3H3
Canonical SMILES:	O=c1nc2c(nn1C)n(C)c(=O)n(c2=O)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
NPT1210	Individual Protein	T-cell protein-tyrosine phosphatase	Homo sapiens	Activity	=	34	%	24844534
NPT2	Others	Unspecified		Activity	=	17	%	24844534
NPT2	Others	Unspecified		Activity	=	17	%	20738102
NPT2	Others	Unspecified		Activity	=	15	%	20738102
NPT2	Others	Unspecified		Activity	=	10	%	20738102
NPT6584	Individual Protein	Serine/threonine-protein phosphatase	Enterobacteria phage lambda	Activity	=	48	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	17	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Activity	=	100	%	DrugMatrix in vitro pharmacology data

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 NPC270720 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	5676
0.1-0.2	22396
0.2-0.3	2413
0.3-0.4	365
0.4-0.5	37
0.5-0.6	0
0.6-0.7	2
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
0.6962	Remote Similarity	NPC315551
0.6406	Remote Similarity	NPC474992

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC270720 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	307
0.1-0.2	5654
0.2-0.3	2700
0.3-0.4	423
0.4-0.5	74
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	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	211238
ChEMBL	CHEMBL446989
ZINC

Physicochemical Properties

Molecular Weight:	223.07
ALogP:	-1.2778
MLogP:	1.46
XLogP:	-1.162
# Rotatable Bonds:	3
Polar Surface Area:	85.65
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	16

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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