NPASS Natural Product

Natural Product: NPC263968

Natural Product ID:	NPC263968
Common Name:	1,4-Dimethylpiperazine
IUPAC Name:	1,4-dimethylpiperazine
Synonyms:
Molecular Formula:	C6H14N2
Standard InCHIKey:	RXYPXQSKLGGKOL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3
Canonical SMILES:	CN1CCN(CC1)C
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
NPO29607	Citri sarcodactylis fructus	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	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 NPC263968 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	20649
0.1-0.2	9092
0.2-0.3	942
0.3-0.4	151
0.4-0.5	43
0.5-0.6	9
0.6-0.7	2
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
0.8462	Intermediate Similarity	NPC89546
0.68	Remote Similarity	NPC258096
0.6154	Remote Similarity	NPC329501
0.5714	Remote Similarity	NPC119368

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC263968 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2087
0.1-0.2	6183
0.2-0.3	648
0.3-0.4	151
0.4-0.5	79
0.5-0.6	7
0.6-0.7	5
0.7-0.8	1
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
0.75	Intermediate Similarity	NPD8544	Approved
0.6957	Remote Similarity	NPD8816	Approved
0.6571	Remote Similarity	NPD391	Approved
0.6571	Remote Similarity	NPD392	Approved
0.6	Remote Similarity	NPD9064	Approved
0.6	Remote Similarity	NPD9063	Approved
0.5806	Remote Similarity	NPD9465	Approved
0.5806	Remote Similarity	NPD382	Approved
0.5667	Remote Similarity	NPD8790	Approved
0.5667	Remote Similarity	NPD8789	Approved
0.5625	Remote Similarity	NPD381	Approved

Structure

External Identifiers

PubChem CID	7818
ChEMBL	CHEMBL3560545
ZINC

Physicochemical Properties

Molecular Weight:	114.12
ALogP:	0.2774
MLogP:	1.9
XLogP:	-0.294
# Rotatable Bonds:	2
Polar Surface Area:	6.48
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	8

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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