NPASS Natural Product

Natural Product: NPC470797

Natural Product ID:	NPC470797
Common Name:	5-Formylthiophene-2-Carbonitrile
IUPAC Name:	5-formylthiophene-2-carbonitrile
Synonyms:
Molecular Formula:	C6H3NOS
Standard InCHIKey:	PZIFYWVUYHMYOA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
Canonical SMILES:	O=Cc1ccc(s1)C#N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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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]

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Biological Activity

Activity Type	# Activity
EC50	2

Activity Type	# Activity
Organism	2

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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	26613635
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	>	250	ug/ml	19646881

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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 NPC470797 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	411
0.1-0.2	5828
0.2-0.3	14756
0.3-0.4	9181
0.4-0.5	636
0.5-0.6	62
0.6-0.7	8
0.7-0.8	5
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5631	Remote Similarity	NPC197581
0.5631	Remote Similarity	NPC39600
0.5639	Remote Similarity	NPC130655
0.5644	Remote Similarity	NPC195713
0.5688	Remote Similarity	NPC300455

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470797 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	1504
0.2-0.3	4190
0.3-0.4	2837
0.4-0.5	423
0.5-0.6	21
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5667	Remote Similarity	NPD1279	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD1245	Approved
0.592	Remote Similarity	NPD3355	Approved
0.592	Remote Similarity	NPD3356	Approved
0.6102	Remote Similarity	NPD1246	Approved

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Structure

External Identifiers

PubChem CID	12280004
ChEMBL	CHEMBL2229532
ZINC

Physicochemical Properties

Molecular Weight:	136.99
ALogP:	0.4329
MLogP:	1.79
XLogP:	1.118
# Rotatable Bonds:	1
Polar Surface Area:	69.1
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	9

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