NPASS Natural Product

Natural Product: NPC470795

Natural Product ID:	NPC470795
Common Name:	2,5-Thiophenedinitrile
IUPAC Name:	thiophene-2,5-dicarbonitrile
Synonyms:
Molecular Formula:	C6H2N2S
Standard InCHIKey:	MYINLNBRJVGINA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H2N2S/c7-3-5-1-2-6(4-8)9-5/h1-2H
Canonical SMILES:	N#Cc1ccc(s1)C#N
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
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	aerial parts and buds	Cagliari, Sardinia	2012-FEB	PMID[22769561]

Biological Activity

Activity Type	# Activity
EC50	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	>	250	ug/ml	24582402
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	>	250	ug/ml	7964786

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 NPC470795 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	2434
0.1-0.2	11722
0.2-0.3	15100
0.3-0.4	1434
0.4-0.5	155
0.5-0.6	27
0.6-0.7	13
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9265	High Similarity	NPC470796
0.7529	Intermediate Similarity	NPC470797
0.7333	Intermediate Similarity	NPC105991
0.7073	Intermediate Similarity	NPC471376
0.6914	Remote Similarity	NPC299367
0.6829	Remote Similarity	NPC8981
0.6747	Remote Similarity	NPC195713
0.6533	Remote Similarity	NPC22627
0.6512	Remote Similarity	NPC307163
0.6512	Remote Similarity	NPC472169
0.6437	Remote Similarity	NPC470794
0.6374	Remote Similarity	NPC166487
0.6322	Remote Similarity	NPC471895
0.6292	Remote Similarity	NPC148231
0.617	Remote Similarity	NPC300455
0.6087	Remote Similarity	NPC108375
0.6087	Remote Similarity	NPC2751
0.5918	Remote Similarity	NPC120203
0.5875	Remote Similarity	NPC52330
0.5867	Remote Similarity	NPC469807
0.58	Remote Similarity	NPC11466
0.5753	Remote Similarity	NPC476214
0.5714	Remote Similarity	NPC175376
0.5696	Remote Similarity	NPC50266
0.5657	Remote Similarity	NPC474934

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470795 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	707
0.1-0.2	1872
0.2-0.3	4627
0.3-0.4	1650
0.4-0.5	274
0.5-0.6	29
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
0.6211	Remote Similarity	NPD532	Approved
0.6146	Remote Similarity	NPD1672	Phase 2
0.5842	Remote Similarity	NPD793	Approved
0.5825	Remote Similarity	NPD9702	Discontinued
0.5769	Remote Similarity	NPD445	Discontinued
0.5673	Remote Similarity	NPD3459	Approved
0.5625	Remote Similarity	NPD173	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	140436
ChEMBL	CHEMBL2229529
ZINC

Physicochemical Properties

Molecular Weight:	133.99
ALogP:	0.66
MLogP:	1.79
XLogP:	0.815
# Rotatable Bonds:	0
Polar Surface Area:	75.82
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	9

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