NPASS Natural Product

Natural Product: NPC117928

Natural Product ID:	NPC117928
Common Name:	2,3-Dichloro-4-Nitro-1H-Pyrrole
IUPAC Name:	2,3-dichloro-4-nitro-1H-pyrrole
Synonyms:
Molecular Formula:	C4H2Cl2N2O2
Standard InCHIKey:	CDHAYBUDIPNGGJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H2Cl2N2O2/c5-3-2(8(9)10)1-7-4(3)6/h1,7H
Canonical SMILES:	O=N(=O)c1c[nH]c(c1Cl)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0000130;BGC0000131;BGC0000132 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO32322	Streptomyces sf2080	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO32054	Streptomyces uc11065	Species	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
MIC	5

Activity Type	# Activity
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	100	ug/ml	3546691
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	25	ug/ml	3546691
NPT3173	Organism	Arthroderma benhamiae	Arthroderma benhamiae	MIC	=	6.25	ug/ml	3546691
NPT4353	Organism	Trichophyton interdigitale	Trichophyton interdigitale	MIC	=	3.13	ug/ml	3546691
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	25	ug/ml	3546691

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 NPC117928 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	14282
0.1-0.2	12341
0.2-0.3	1844
0.3-0.4	1590
0.4-0.5	765
0.5-0.6	65
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
0.6529	Remote Similarity	NPC196580
0.6474	Remote Similarity	NPC115049
0.5871	Remote Similarity	NPC197068
0.5854	Remote Similarity	NPC14223
0.5636	Remote Similarity	NPC236711

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC117928 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	853
0.1-0.2	2621
0.2-0.3	2412
0.3-0.4	2433
0.4-0.5	795
0.5-0.6	46
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
0.6554	Remote Similarity	NPD165	Phase 2
0.5874	Remote Similarity	NPD9598	Discontinued

Structure

External Identifiers

PubChem CID	133275
ChEMBL	CHEMBL152571
ZINC

Physicochemical Properties

Molecular Weight:	179.95
ALogP:	1.5177
MLogP:	1.24
XLogP:	2.144
# Rotatable Bonds:	4
Polar Surface Area:	58.93
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	10

Download Data

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