NPASS Natural Product

Natural Product: NPC190949

Natural Product ID:	NPC190949
Common Name:	Azomycin
IUPAC Name:	2-nitro-1H-imidazole
Synonyms:	Azomycin
Molecular Formula:	C3H3N3O2
Standard InCHIKey:	YZEUHQHUFTYLPH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
Canonical SMILES:	O=N(=O)c1ncc[nH]1
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
NPO31599	Streptomyces 446-a8	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
Others	3
Potency	3

Activity Type	# Activity
Individual Protein	2
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio	=	2		1404237
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	4.77	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	14.43	%	23062825
NPT2	Others	Unspecified		Potency		1.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		118.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		0.6	nM	PubChem BioAssay data set

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 NPC190949 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	24169
0.1-0.2	4676
0.2-0.3	1559
0.3-0.4	375
0.4-0.5	75
0.5-0.6	26
0.6-0.7	7
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8889	High Similarity	NPC237936
0.732	Intermediate Similarity	NPC9639
0.6863	Remote Similarity	NPC332382
0.6827	Remote Similarity	NPC111132
0.6698	Remote Similarity	NPC155498
0.6429	Remote Similarity	NPC327613
0.6168	Remote Similarity	NPC326248
0.6168	Remote Similarity	NPC187191
0.6033	Remote Similarity	NPC15566
0.5983	Remote Similarity	NPC68938
0.592	Remote Similarity	NPC243319
0.5806	Remote Similarity	NPC180462
0.5748	Remote Similarity	NPC235501
0.5748	Remote Similarity	NPC25465
0.5676	Remote Similarity	NPC273327
0.5607	Remote Similarity	NPC51000

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC190949 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1883
0.1-0.2	4352
0.2-0.3	1979
0.3-0.4	736
0.4-0.5	154
0.5-0.6	29
0.6-0.7	22
0.7-0.8	4
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8889	High Similarity	NPD8186	Phase 1
0.8889	High Similarity	NPD8185	Discontinued
0.766	Intermediate Similarity	NPD9210	Phase 2
0.732	Intermediate Similarity	NPD9190	Approved
0.732	Intermediate Similarity	NPD9189	Discontinued
0.717	Intermediate Similarity	NPD9412	Discontinued
0.6923	Remote Similarity	NPD8584	Approved
0.6909	Remote Similarity	NPD163	Approved
0.6893	Remote Similarity	NPD9197	Discontinued
0.6863	Remote Similarity	NPD9134	Approved
0.6863	Remote Similarity	NPD9135	Approved
0.6863	Remote Similarity	NPD9255	Phase 2
0.6827	Remote Similarity	NPD8861	Approved
0.6827	Remote Similarity	NPD8859	Approved
0.6827	Remote Similarity	NPD8862	Approved
0.6762	Remote Similarity	NPD9502	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD9345	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD9415	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD9371	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD9196	Phase 2
0.6667	Remote Similarity	NPD9629	Approved
0.6604	Remote Similarity	NPD9195	Approved
0.6566	Remote Similarity	NPD8787	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD9414	Approved
0.6514	Remote Similarity	NPD613	Phase 2
0.65	Remote Similarity	NPD8786	Approved
0.6195	Remote Similarity	NPD9182	Approved
0.6174	Remote Similarity	NPD9132	Discontinued
0.5935	Remote Similarity	NPD300	Approved
0.592	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.5873	Remote Similarity	NPD9650	Phase 3
0.5772	Remote Similarity	NPD1388	Phase 1
0.5772	Remote Similarity	NPD1389	Clinical (unspecified phase)
0.5772	Remote Similarity	NPD1390	Phase 1
0.5766	Remote Similarity	NPD341	Approved
0.5766	Remote Similarity	NPD340	Approved
0.5614	Remote Similarity	NPD1816	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD8838	Approved

Structure

External Identifiers

PubChem CID	10701
ChEMBL	CHEMBL433637
ZINC

Physicochemical Properties

Molecular Weight:	113.02
ALogP:	0.2397
MLogP:	1.24
XLogP:	0.27
# Rotatable Bonds:	2
Polar Surface Area:	71.82
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	8

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