NPASS Natural Product

Natural Product: NPC305607

Natural Product ID:	NPC305607
Common Name:	1H-Pyridin-4-One
IUPAC Name:	1H-pyridin-4-one
Synonyms:	SR-1C7
Molecular Formula:	C5H5NO
Standard InCHIKey:	GCNTZFIIOFTKIY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Canonical SMILES:	O=c1cc[nH]cc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO19866	Arabidopsis thaliana	Species	Brassicaceae	Eukaryota	Anal. Chem.,2000,72: 3573
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	TM-MC*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	43203	nM	17944451
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	17796	nM	17944451

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 NPC305607 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	43
0.1-0.2	22634
0.2-0.3	7356
0.3-0.4	777
0.4-0.5	67
0.5-0.6	10
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	Natural Product ID
0.6949	Remote Similarity	NPC66789
0.6458	Remote Similarity	NPC57565
0.597	Remote Similarity	NPC126293

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC305607 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	47
0.1-0.2	5398
0.2-0.3	3339
0.3-0.4	343
0.4-0.5	24
0.5-0.6	6
0.6-0.7	4
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
0.6458	Remote Similarity	NPD8841	Approved
0.6379	Remote Similarity	NPD9306	Approved
0.6327	Remote Similarity	NPD8843	Phase 3
0.6327	Remote Similarity	NPD8844	Approved
0.597	Remote Similarity	NPD9354	Clinical (unspecified phase)
0.597	Remote Similarity	NPD9355	Approved

Structure

External Identifiers

PubChem CID	12290
ChEMBL	CHEMBL237459
ZINC

Physicochemical Properties

Molecular Weight:	95.04
ALogP:	-1.004
MLogP:	1.79
XLogP:	0.433
# Rotatable Bonds:	0
Polar Surface Area:	29.1
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	7

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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