NPASS Natural Product

Natural Product: NPC149265

Natural Product ID:	NPC149265
Common Name:	5,6-Dibromo-N,N-Dimethyltryptamine
IUPAC Name:	2-(5,6-dibromo-1H-indol-3-yl)-N,N-dimethylethanamine
Synonyms:
Molecular Formula:	C12H14Br2N2
Standard InCHIKey:	FQUXASLSQLXGHJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H14Br2N2/c1-16(2)4-3-8-7-15-12-6-11(14)10(13)5-9(8)12/h5-7,15H,3-4H2,1-2H3
Canonical SMILES:	CN(CCc1c[nH]c2c1cc(Br)c(c2)Br)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO13341	Bryopsis pennata	Species	Bryopsidaceae	Eukaryota		Hawaiian		PMID[19916528]
NPO33044	florida sponges	Species	NA	NA				PMID[18217716]

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Individual Protein	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT247	Individual Protein	Endothelin receptor ET-A	Homo sapiens	Activity	=	62	%	17655260
NPT247	Individual Protein	Endothelin receptor ET-A	Homo sapiens	Activity	=	100	%	17655260
NPT267	Individual Protein	Neuropeptide Y receptor type 1	Homo sapiens	Activity	=	100	%	24195447
NPT267	Individual Protein	Neuropeptide Y receptor type 1	Homo sapiens	Activity	=	17	%	17158054

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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 NPC149265 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	910
0.1-0.2	11217
0.2-0.3	13020
0.3-0.4	2771
0.4-0.5	1264
0.5-0.6	974
0.6-0.7	493
0.7-0.8	194
0.8-0.85	30
0.85-0.9	12
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7157	Intermediate Similarity	NPC470703
0.7167	Intermediate Similarity	NPC314919
0.7167	Intermediate Similarity	NPC16659
0.7175	Intermediate Similarity	NPC313791
0.7184	Intermediate Similarity	NPC42372

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC149265 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	381
0.1-0.2	1139
0.2-0.3	1233
0.3-0.4	2455
0.4-0.5	2212
0.5-0.6	1292
0.6-0.7	361
0.7-0.8	84
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6437	Remote Similarity	NPD7469	Discontinued
0.644	Remote Similarity	NPD2793	Discontinued
0.6441	Remote Similarity	NPD2012	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD6454	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD1251	Discontinued

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Structure

External Identifiers

PubChem CID	360251
ChEMBL	CHEMBL256339
ZINC

Physicochemical Properties

Molecular Weight:	343.95
ALogP:	1.8422
MLogP:	2.34
XLogP:	3.007
# Rotatable Bonds:	7
Polar Surface Area:	19.03
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	16

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