NPASS Natural Product

Natural Product: NPC98976

Natural Product ID:	NPC98976
Common Name:	N,N-Dimethyl-1-Phenylmethanamine
IUPAC Name:	N,N-dimethyl-1-phenylmethanamine
Synonyms:	Benzyl-Dimethyl-Amine; N,N-Dimethylbenzylamine
Molecular Formula:	C9H13N
Standard InCHIKey:	XXBDWLFCJWSEKW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
Canonical SMILES:	CN(Cc1ccccc1)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
NPO17871	Aconitum kusnezoffii reichb	Species	Ranunculaceae	Eukaryota				TCMSP*

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Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Individual Protein	4
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		155	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	1.6	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set

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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 NPC98976 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	195
0.1-0.2	3370
0.2-0.3	10340
0.3-0.4	12179
0.4-0.5	3722
0.5-0.6	796
0.6-0.7	212
0.7-0.8	57
0.8-0.85	12
0.85-0.9	4
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6239	Remote Similarity	NPC313673
0.625	Remote Similarity	NPC192623
0.625	Remote Similarity	NPC77294
0.6263	Remote Similarity	NPC12730
0.6264	Remote Similarity	NPC229477

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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 NPC98976 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	909
0.2-0.3	1181
0.3-0.4	2876
0.4-0.5	2473
0.5-0.6	1094
0.6-0.7	305
0.7-0.8	100
0.8-0.85	32
0.85-0.9	2
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6635	Remote Similarity	NPD7121	Approved
0.6635	Remote Similarity	NPD4165	Phase 2
0.6667	Remote Similarity	NPD466	Approved
0.6667	Remote Similarity	NPD4263	Approved
0.6667	Remote Similarity	NPD1814	Approved

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Structure

External Identifiers

PubChem CID	7681
ChEMBL	CHEMBL45591
ZINC

Physicochemical Properties

Molecular Weight:	135.10
ALogP:	0.2294
MLogP:	2.34
XLogP:	2.971
# Rotatable Bonds:	4
Polar Surface Area:	3.24
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	10

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