NPASS Natural Product

Natural Product: NPC111088

Natural Product ID:	NPC111088
Common Name:	Naproxen
IUPAC Name:	(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
Synonyms:	Aleve; Anaprox; Arthrosin 250; Arthrosin 250 EC; Arthrosin 500; Arthrosin 500 EC; Condrotec; Ec-Naprosyn; Equiproxen; Feminax Ultra; Grenoxal; Kenosyn; Laraflex; Napratec OP; Naprelan; Naprosyn; Naprosyn 375; Naprosyn EC; Naproxen; Nycopren; Pranoxen Continus; Prosaid; Rheuflex 250; Rheuflex 500; Rimoxyn; RS-3540; Stirlescent; Timpron; Timpron 250 EC; Timpron 500 EC; Valrox; Vimovo
Molecular Formula:	C14H14O3
Standard InCHIKey:	CMWTZPSULFXXJA-VIFPVBQESA-N
Standard InCHI:	InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
Canonical SMILES:	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			PMID[11925405]

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Biological Activity

Activity Type	# Activity
AC50	1
EC50	1
ED50	28
IC50	57
Kd	1
Ki	5
LD50	2
Others	141
Potency	11

Activity Type	# Activity
Cell Line	28
Individual Protein	78
Organism	108
Others	22
Protein Complex	1
Protein Family	9
Subcellular	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	ED50	=	13	mg/kg	309946
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		8492.1	nM	PubChem BioAssay data set
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	5.70E-05	ug/ml	17383881
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	7.00E-05	ug/ml	17383881
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	0.000119	ug/ml	17383881
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	0.000106	ug/ml	17383881
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	7.50E-05	ug/ml	17383881
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	8.10E-05	ug/ml	17383881
NPT113	Cell Line	RAW264.7	Mus musculus	Ratio	=	1		17383881
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		6	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 NPC111088 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	190
0.1-0.2	1122
0.2-0.3	1998
0.3-0.4	4985
0.4-0.5	8188
0.5-0.6	2873
0.6-0.7	8485
0.7-0.8	2962
0.8-0.85	78
0.85-0.9	7
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7795	Intermediate Similarity	NPC195466
0.7795	Intermediate Similarity	NPC45794
0.7801	Intermediate Similarity	NPC124365
0.7803	Intermediate Similarity	NPC280767
0.7803	Intermediate Similarity	NPC29008

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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 NPC111088 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	214
0.1-0.2	984
0.2-0.3	1079
0.3-0.4	2156
0.4-0.5	2368
0.5-0.6	1374
0.6-0.7	760
0.7-0.8	205
0.8-0.85	14
0.85-0.9	4
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7045	Intermediate Similarity	NPD7340	Approved
0.705	Intermediate Similarity	NPD2861	Phase 2
0.7055	Intermediate Similarity	NPD7596	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1840	Phase 2
0.7063	Intermediate Similarity	NPD968	Approved

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Structure

External Identifiers

PubChem CID	156391
ChEMBL	CHEMBL154
ZINC

Physicochemical Properties

Molecular Weight:	230.09
ALogP:	0.0032
MLogP:	2.67
XLogP:	3.75
# Rotatable Bonds:	6
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	17

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