NPASS Natural Product

Natural Product: NPC259861

Natural Product ID:	NPC259861
Common Name:	3,4-Dibromomaleimide
IUPAC Name:	3,4-dibromopyrrole-2,5-dione
Synonyms:	3,4-Dibromomaleimide
Molecular Formula:	C4HBr2NO2
Standard InCHIKey:	BIKSKRPHKQWJCW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4HBr2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9)
Canonical SMILES:	OC1=NC(=O)C(=C1Br)Br
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
NPO31051	Axinella brevistyla	Species	Axinellidae	Eukaryota				PMID[11754618]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	25

Activity Type	# Activity
Cell Line	1
Organism	25
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	256	ug/ml	19105653
NPT137	Cell Line	L1210	Mus musculus	IC50	=	0.66	ug/ml	19658408
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	9677277
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8	ug/ml	PubChem BioAssay data set
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	31	ug/ml	8254344
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	8254344
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64	ug/ml	8254344
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	256	ug/ml	8254344
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	8254344
NPT2	Others	Unspecified		IC50	=	0.79	ug/ml	23025331
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	21332115
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	19715320
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	19715320
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64	ug/ml	19715320
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2	ug/ml	19715320
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	256	ug/ml	PubChem BioAssay data set
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64	ug/ml	21524573
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2	ug/ml	25978960
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64	ug/ml	25978960
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	25978960

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 NPC259861 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	936
0.1-0.2	27055
0.2-0.3	2702
0.3-0.4	176
0.4-0.5	19
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
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
0.8478	Intermediate Similarity	NPC247704

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC259861 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	523
0.1-0.2	7785
0.2-0.3	804
0.3-0.4	47
0.4-0.5	2
0.5-0.6	0
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	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	14279
ChEMBL	CHEMBL447173
ZINC

Physicochemical Properties

Molecular Weight:	252.84
ALogP:	0.5219
MLogP:	1.35
XLogP:	1.485
# Rotatable Bonds:	3
Polar Surface Area:	49.66
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	9

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