NPASS Natural Product

Natural Product: NPC215597

Natural Product ID:	NPC215597
Common Name:	2-Methoxy-3-Isobutylpyrazine
IUPAC Name:	2-methoxy-3-(2-methylpropyl)pyrazine
Synonyms:
Molecular Formula:	C9H14N2O
Standard InCHIKey:	UXFSPRAGHGMRSQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
Canonical SMILES:	COc1nccnc1CC(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO29545	Capsici fructus	NA	NA	NA	TCMSP*
NPO25292	Achyranthis bidentatae radix	NA	NA	NA	TCMSP*
NPO6232.31	Streptomyces griseus griseus	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
Kd	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Kd	=	300	nM	24913411

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 NPC215597 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	161
0.1-0.2	13877
0.2-0.3	12646
0.3-0.4	2687
0.4-0.5	1361
0.5-0.6	149
0.6-0.7	7
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	Natural Product ID
0.981	High Similarity	NPC149621
0.6818	Remote Similarity	NPC262236
0.6789	Remote Similarity	NPC76536
0.6667	Remote Similarity	NPC277608
0.6381	Remote Similarity	NPC100312
0.6381	Remote Similarity	NPC204104
0.6321	Remote Similarity	NPC270637
0.6032	Remote Similarity	NPC180417
0.5952	Remote Similarity	NPC20249
0.5886	Remote Similarity	NPC267928
0.5787	Remote Similarity	NPC19872
0.5774	Remote Similarity	NPC219963
0.5774	Remote Similarity	NPC161887
0.5774	Remote Similarity	NPC266551
0.5767	Remote Similarity	NPC476518
0.5732	Remote Similarity	NPC121658
0.5732	Remote Similarity	NPC14651
0.5714	Remote Similarity	NPC226202
0.5697	Remote Similarity	NPC111624
0.5691	Remote Similarity	NPC245816
0.5691	Remote Similarity	NPC476138
0.5669	Remote Similarity	NPC317307
0.5616	Remote Similarity	NPC470140

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC215597 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	1021
0.2-0.3	3127
0.3-0.4	3126
0.4-0.5	1575
0.5-0.6	162
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	Drug ID	Developmental Stage
0.6261	Remote Similarity	NPD8835	Approved
0.605	Remote Similarity	NPD9101	Discontinued
0.5882	Remote Similarity	NPD3576	Approved
0.5882	Remote Similarity	NPD3575	Approved
0.5864	Remote Similarity	NPD565	Phase 2
0.5772	Remote Similarity	NPD9472	Phase 3
0.5705	Remote Similarity	NPD9596	Approved
0.5705	Remote Similarity	NPD9595	Approved
0.5687	Remote Similarity	NPD1418	Phase 2
0.566	Remote Similarity	NPD9574	Clinical (unspecified phase)
0.5655	Remote Similarity	NPD715	Phase 3
0.5643	Remote Similarity	NPD2225	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD1033	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD1034	Phase 3

Structure

External Identifiers

PubChem CID	32594
ChEMBL	CHEMBL97355
ZINC

Physicochemical Properties

Molecular Weight:	166.11
ALogP:	0.5835
MLogP:	2.12
XLogP:	1.992
# Rotatable Bonds:	6
Polar Surface Area:	35.01
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	12

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