NPASS Natural Product

Natural Product: NPC314788

Natural Product ID:	NPC314788
Common Name:	2-Amino-3-(3-Oxo-1,2-Oxazol-4-Yl)Propanoic Acid
IUPAC Name:	2-amino-3-(3-oxo-1,2-oxazol-4-yl)propanoic acid
Synonyms:
Molecular Formula:	C6H8N2O4
Standard InCHIKey:	ZKLGQYGPVBFAQQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)
Canonical SMILES:	OC(=O)C(Cc1conc1O)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
NPO2298.2	Streptomyces platensis ferm bp-1786	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	7

Activity Type	# Activity
Individual Protein	3
Organism	1
Others	1
Protein Complex	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3739	Protein Complex	Glutamate receptor ionotropic, AMPA	Rattus norvegicus	IC50	=	270	nM	11754576
NPT3740	Protein Complex	Glutamate receptor ionotropic, kainate	Rattus norvegicus	IC50	>	100000	nM	11754576
NPT1496	Protein Complex	Glutamate NMDA receptor	Rattus norvegicus	IC50	>	100000	nM	11754576
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	900000	nM	11754576
NPT2	Others	Unspecified		IC50	>	200000	nM	11754576
NPT1520	Individual Protein	Excitatory amino acid transporter 1	Homo sapiens	IC50	=	270000	nM	11754576
NPT1519	Individual Protein	Excitatory amino acid transporter 2	Homo sapiens	IC50	=	240000	nM	11754576
NPT1518	Individual Protein	Excitatory amino acid transporter 3	Homo sapiens	IC50	>	1000000	nM	11754576

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 NPC314788 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	125
0.1-0.2	2554
0.2-0.3	17260
0.3-0.4	10322
0.4-0.5	627
0.5-0.6	1
0.6-0.7	0
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
0.5629	Remote Similarity	NPC264400

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314788 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	100
0.1-0.2	525
0.2-0.3	3474
0.3-0.4	4622
0.4-0.5	427
0.5-0.6	10
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

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6736	Remote Similarity	NPD9107	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD9106	Phase 3
0.6593	Remote Similarity	NPD8582	Clinical (unspecified phase)
0.5644	Remote Similarity	NPD9576	Discontinued

Structure

External Identifiers

PubChem CID	131738
ChEMBL	CHEMBL317234
ZINC

Physicochemical Properties

Molecular Weight:	172.05
ALogP:	-1.6988
MLogP:	1.46
XLogP:	-3.3
# Rotatable Bonds:	6
Polar Surface Area:	109.58
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	12

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