NPASS Natural Product

Natural Product: NPC262236

Natural Product ID:	NPC262236
Common Name:	2,3-Diethylpyrazine
IUPAC Name:	2,3-diethylpyrazine
Synonyms:	2,3-Diethyl-Pyrazine
Molecular Formula:	C8H12N2
Standard InCHIKey:	GZXXANJCCWGCSV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
Canonical SMILES:	CCc1nccnc1CC
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
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		18869	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21171.4	nM	PubChem BioAssay data set

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 NPC262236 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	1333
0.1-0.2	22577
0.2-0.3	4145
0.3-0.4	1735
0.4-0.5	895
0.5-0.6	184
0.6-0.7	15
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9756	High Similarity	NPC277608
0.9753	High Similarity	NPC76536
0.8293	Intermediate Similarity	NPC270637
0.8171	Intermediate Similarity	NPC204104
0.8171	Intermediate Similarity	NPC100312
0.6818	Remote Similarity	NPC149621
0.6818	Remote Similarity	NPC215597
0.679	Remote Similarity	NPC284039
0.679	Remote Similarity	NPC229
0.6759	Remote Similarity	NPC231655
0.6543	Remote Similarity	NPC158948
0.6262	Remote Similarity	NPC187191
0.6262	Remote Similarity	NPC326248
0.6204	Remote Similarity	NPC83987
0.614	Remote Similarity	NPC27802
0.6055	Remote Similarity	NPC273327
0.6036	Remote Similarity	NPC155498
0.6018	Remote Similarity	NPC76540
0.6	Remote Similarity	NPC317307
0.6	Remote Similarity	NPC111132
0.5984	Remote Similarity	NPC182570
0.5984	Remote Similarity	NPC265605
0.5984	Remote Similarity	NPC48564
0.5982	Remote Similarity	NPC180417
0.5932	Remote Similarity	NPC143156
0.5887	Remote Similarity	NPC46358
0.5872	Remote Similarity	NPC213774
0.587	Remote Similarity	NPC470111
0.587	Remote Similarity	NPC201380
0.587	Remote Similarity	NPC179787
0.5827	Remote Similarity	NPC321911
0.5825	Remote Similarity	NPC14223
0.5797	Remote Similarity	NPC63545
0.5785	Remote Similarity	NPC297486
0.5785	Remote Similarity	NPC240136
0.5785	Remote Similarity	NPC471402
0.5763	Remote Similarity	NPC235843
0.576	Remote Similarity	NPC290094
0.5755	Remote Similarity	NPC469811
0.5738	Remote Similarity	NPC91958
0.5714	Remote Similarity	NPC473901
0.5714	Remote Similarity	NPC27740
0.5678	Remote Similarity	NPC327613
0.5672	Remote Similarity	NPC251722
0.5672	Remote Similarity	NPC314102
0.5669	Remote Similarity	NPC146373
0.5669	Remote Similarity	NPC245244
0.5669	Remote Similarity	NPC166424
0.5649	Remote Similarity	NPC256893
0.5648	Remote Similarity	NPC9639
0.5625	Remote Similarity	NPC202957
0.5625	Remote Similarity	NPC169625
0.562	Remote Similarity	NPC84268
0.561	Remote Similarity	NPC143603

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC262236 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	290
0.1-0.2	1822
0.2-0.3	3439
0.3-0.4	2328
0.4-0.5	1081
0.5-0.6	175
0.6-0.7	25
0.7-0.8	1
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
0.7449	Intermediate Similarity	NPD9472	Phase 3
0.679	Remote Similarity	NPD9394	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD9099	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD9098	Phase 3
0.6735	Remote Similarity	NPD8835	Approved
0.6609	Remote Similarity	NPD9392	Approved
0.6609	Remote Similarity	NPD9396	Approved
0.6585	Remote Similarity	NPD715	Phase 3
0.6471	Remote Similarity	NPD9101	Discontinued
0.6387	Remote Similarity	NPD9598	Discontinued
0.624	Remote Similarity	NPD9305	Clinical (unspecified phase)
0.623	Remote Similarity	NPD9357	Approved
0.6183	Remote Similarity	NPD174	Discontinued
0.6174	Remote Similarity	NPD4824	Approved
0.6174	Remote Similarity	NPD4823	Approved
0.616	Remote Similarity	NPD1095	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD9583	Approved
0.608	Remote Similarity	NPD2119	Approved
0.608	Remote Similarity	NPD2118	Approved
0.6017	Remote Similarity	NPD269	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD803	Phase 1
0.6016	Remote Similarity	NPD809	Discontinued
0.6	Remote Similarity	NPD8861	Approved
0.6	Remote Similarity	NPD8859	Approved
0.6	Remote Similarity	NPD8862	Approved
0.6	Remote Similarity	NPD1918	Clinical (unspecified phase)
0.5984	Remote Similarity	NPD271	Approved
0.5984	Remote Similarity	NPD270	Clinical (unspecified phase)
0.5984	Remote Similarity	NPD268	Approved
0.5952	Remote Similarity	NPD991	Phase 2
0.5952	Remote Similarity	NPD992	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD3476	Approved
0.5938	Remote Similarity	NPD3475	Approved
0.5897	Remote Similarity	NPD757	Phase 3
0.5802	Remote Similarity	NPD3944	Approved
0.5802	Remote Similarity	NPD3942	Approved
0.5802	Remote Similarity	NPD4030	Approved
0.5802	Remote Similarity	NPD4029	Approved
0.5802	Remote Similarity	NPD4028	Approved
0.5794	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD3576	Approved
0.5714	Remote Similarity	NPD3575	Approved
0.568	Remote Similarity	NPD5787	Discontinued
0.5645	Remote Similarity	NPD4811	Discontinued
0.5643	Remote Similarity	NPD1661	Suspended
0.5641	Remote Similarity	NPD9082	Approved
0.56	Remote Similarity	NPD1389	Clinical (unspecified phase)
0.56	Remote Similarity	NPD1390	Phase 1
0.56	Remote Similarity	NPD1388	Phase 1

Structure

External Identifiers

PubChem CID	27458
ChEMBL	CHEMBL327303
ZINC

Physicochemical Properties

Molecular Weight:	136.10
ALogP:	-0.4734
MLogP:	2.12
XLogP:	1.714
# Rotatable Bonds:	4
Polar Surface Area:	25.78
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	10

Download Data

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