NPASS Natural Product

Natural Product: NPC101174

Natural Product ID:	NPC101174
Common Name:	Thiazole
IUPAC Name:	1,3-thiazole
Synonyms:	Thiazole
Molecular Formula:	C3H3NS
Standard InCHIKey:	FZWLAAWBMGSTSO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
Canonical SMILES:	c1nccs1
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva			PMID[24421258]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT300	Individual Protein	Thromboxane-A synthase	Homo sapiens	Inhibition	=	17.3	%	7199089
NPT2	Others	Unspecified		IC50	=	40	nM	10.1007/s00044-012-0334-1

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 NPC101174 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	24900
0.1-0.2	4572
0.2-0.3	1221
0.3-0.4	165
0.4-0.5	23
0.5-0.6	6
0.6-0.7	0
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8158	Intermediate Similarity	NPC261708
0.7333	Intermediate Similarity	NPC148983

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC101174 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2479
0.1-0.2	4846
0.2-0.3	1636
0.3-0.4	178
0.4-0.5	16
0.5-0.6	5
0.6-0.7	1
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
0.679	Remote Similarity	NPD8569	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	9256
ChEMBL	CHEMBL15605
ZINC

Physicochemical Properties

Molecular Weight:	85.00
ALogP:	0.5906
MLogP:	1.57
XLogP:	0.723
# Rotatable Bonds:	0
Polar Surface Area:	41.13
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	5

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs