NPASS Natural Product

Natural Product: NPC258787

Natural Product ID:	NPC258787
Common Name:	N,3,7,8-Tetrabromo-6-(Bromomethyl)Naphthalen-2-Amine
IUPAC Name:	N,3,7,8-tetrabromo-6-(bromomethyl)naphthalen-2-amine
Synonyms:
Molecular Formula:	C11H6Br5N
Standard InCHIKey:	ZFTAFQGJWJQZSZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C11H6Br5N/c12-4-6-1-5-2-8(13)9(17-16)3-7(5)11(15)10(6)14/h1-3,17H,4H2
Canonical SMILES:	BrCc1cc2cc(Br)c(cc2c(c1Br)Br)NBr
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
NPO21509	Laurencia similis	Species	Rhodomelaceae	Eukaryota				PMID[20961755]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	69.8	ug/ml	20590148

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 NPC258787 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	1026
0.1-0.2	6961
0.2-0.3	12947
0.3-0.4	8483
0.4-0.5	1323
0.5-0.6	138
0.6-0.7	6
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9825	High Similarity	NPC132146
0.9649	High Similarity	NPC161052
0.7105	Intermediate Similarity	NPC176858
0.7069	Intermediate Similarity	NPC108800
0.7043	Intermediate Similarity	NPC191444
0.6614	Remote Similarity	NPC434
0.6581	Remote Similarity	NPC111233
0.6581	Remote Similarity	NPC30445
0.6357	Remote Similarity	NPC79618
0.632	Remote Similarity	NPC323726
0.625	Remote Similarity	NPC173991
0.582	Remote Similarity	NPC262295
0.5704	Remote Similarity	NPC302790
0.5664	Remote Similarity	NPC271732
0.562	Remote Similarity	NPC119677
0.5606	Remote Similarity	NPC239854

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC258787 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	586
0.1-0.2	1188
0.2-0.3	1330
0.3-0.4	4212
0.4-0.5	1631
0.5-0.6	208
0.6-0.7	6
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
0.6439	Remote Similarity	NPD1377	Approved
0.6439	Remote Similarity	NPD1378	Approved
0.622	Remote Similarity	NPD4735	Approved
0.622	Remote Similarity	NPD4734	Approved
0.6165	Remote Similarity	NPD2038	Approved
0.6165	Remote Similarity	NPD2039	Approved
0.5822	Remote Similarity	NPD1701	Approved
0.5811	Remote Similarity	NPD1068	Approved
0.58	Remote Similarity	NPD1531	Approved
0.5686	Remote Similarity	NPD1532	Approved
0.5645	Remote Similarity	NPD587	Approved
0.5645	Remote Similarity	NPD588	Approved
0.563	Remote Similarity	NPD6299	Approved
0.563	Remote Similarity	NPD5253	Approved
0.563	Remote Similarity	NPD6300	Approved

Structure

External Identifiers

PubChem CID	52947089
ChEMBL	CHEMBL1288904
ZINC

Physicochemical Properties

Molecular Weight:	546.64
ALogP:	4.0352
MLogP:	2.01
XLogP:	6.164
# Rotatable Bonds:	7
Polar Surface Area:	12.03
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	17

Download Data

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