NPASS Natural Product

Natural Product: NPC180417

Natural Product ID:	NPC180417
Common Name:	Methyl Pyrazine-2-Carboxylate
IUPAC Name:	methyl pyrazine-2-carboxylate
Synonyms:	Pyrazine-2-Carboxylic Acid Methyl Ester
Molecular Formula:	C6H6N2O2
Standard InCHIKey:	TWIIRMSFZNYMQE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3
Canonical SMILES:	COC(=O)c1cnccn1
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
NPO26969	Sagittaria sagittifolia	Species	Alismataceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
MIC	6

Activity Type	# Activity
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	MIC	=	256	ug/ml	7562923
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	MIC	>	256	ug/ml	7562923
NPT1828	Organism	Mycobacterium kansasii	Mycobacterium kansasii	MIC	>	64	ug/ml	7562923
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	16	ug/ml	7562923
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<	8	ug/ml	7562923
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	64	ug/ml	7562923

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 NPC180417 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	460
0.1-0.2	23546
0.2-0.3	4359
0.3-0.4	2059
0.4-0.5	427
0.5-0.6	30
0.6-0.7	6
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8922	High Similarity	NPC317307
0.7258	Intermediate Similarity	NPC144223
0.6768	Remote Similarity	NPC100312
0.66	Remote Similarity	NPC204104
0.6535	Remote Similarity	NPC270637
0.6091	Remote Similarity	NPC76536
0.6032	Remote Similarity	NPC215597
0.6032	Remote Similarity	NPC149621
0.5984	Remote Similarity	NPC63433
0.5982	Remote Similarity	NPC262236
0.5841	Remote Similarity	NPC277608
0.5769	Remote Similarity	NPC240084
0.5704	Remote Similarity	NPC180493

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC180417 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	119
0.1-0.2	2412
0.2-0.3	3919
0.3-0.4	2303
0.4-0.5	369
0.5-0.6	35
0.6-0.7	2
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8349	Intermediate Similarity	NPD9082	Approved
0.7075	Intermediate Similarity	NPD8835	Approved
0.6885	Remote Similarity	NPD8824	Phase 3
0.6818	Remote Similarity	NPD9101	Discontinued
0.5704	Remote Similarity	NPD9544	Approved
0.5704	Remote Similarity	NPD78	Approved
0.5689	Remote Similarity	NPD1308	Approved

Structure

External Identifiers

PubChem CID	72662
ChEMBL	CHEMBL114792
ZINC

Physicochemical Properties

Molecular Weight:	138.04
ALogP:	0.0112
MLogP:	1.68
XLogP:	-0.05
# Rotatable Bonds:	3
Polar Surface Area:	52.08
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	10

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