NPASS Natural Product

Natural Product: NPC988

Natural Product ID:	NPC988
Common Name:	Dihydrotanshinone I
IUPAC Name:	(1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms:	Dihydrotanshinone; Dihydrotanshinone I
Molecular Formula:	C18H14O3
Standard InCHIKey:	HARGZZNYNSYSGJ-JTQLQIEISA-N
Standard InCHI:	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
Canonical SMILES:	C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO14253	Bothriocline longipes	Species	Asteraceae	Eukaryota	UNPD*
NPO2385	Salvia bowleyana	Species	Lamiaceae	Eukaryota	TCMID*
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	UNPD*
NPO16750	Salvia castanea	Species	Lamiaceae	Eukaryota	TCMID*
NPO23417	Rhabdia lycioides	NA	NA	NA	UNPD*
NPO18449	Salvia yunnanensis	Species	Lamiaceae	Eukaryota	TCMID*
NPO26054	Palmaria palmata	Species	Palmariaceae	Eukaryota	UNPD*
NPO19451	Salvia prionitis	Species	Lamiaceae	Eukaryota	TCMID*
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	UNPD*
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	TCMID*
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	UNPD*
NPO25813.1	Salvia przewalskii var. mandarinorum	Varieties	Lamiaceae	Eukaryota	TCMID*
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	Eukaryota	UNPD*
NPO14213	Salvia bulleyana	Species	Lamiaceae	Eukaryota	TCMID*
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO28397	Wisteria sinensis	Species	Fabaceae	Eukaryota	TCMID*
NPO25868	Decachaeta ovatifolia	NA	NA	NA	UNPD*
NPO12800	Glycine falcata	Species	Fabaceae	Eukaryota	UNPD*
NPO27947	Salvia flava	Species	Lamiaceae	Eukaryota	TCMID*
NPO11487	Senecio madagascariensis	Species	Asteraceae	Eukaryota	UNPD*
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	UNPD*
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	TCMID*
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	PMID[17583950]
NPO14213	Salvia bulleyana	Species	Lamiaceae	Eukaryota	HerDing*
NPO19925	Salvia sinica	Species	Lamiaceae	Eukaryota	TCMID*
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	PMID[20455578]
NPO14979	Salvia trijuga	Species	Lamiaceae	Eukaryota	HerDing*
NPO25974	Streptomyces lateritius	Species	Streptomycetaceae	Bacteria	UNPD*
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	Eukaryota	UNPD*
NPO16750	Salvia castanea	Species	Lamiaceae	Eukaryota	HerDing*
NPO25212	Ritterella rubra	NA	NA	NA	UNPD*
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	UNPD*
NPO18449	Salvia yunnanensis	Species	Lamiaceae	Eukaryota	HerDing*
NPO19451	Salvia prionitis	Species	Lamiaceae	Eukaryota	HerDing*
NPO11985	Glycyrrhiza triphylla	Species	Fabaceae	Eukaryota	UNPD*
NPO19925	Salvia sinica	Species	Lamiaceae	Eukaryota	HerDing*
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	UNPD*
NPO2385	Salvia bowleyana	Species	Lamiaceae	Eukaryota	HerDing*
NPO11814	Asphodeline tenuior	Species	Asphodelaceae	Eukaryota	UNPD*
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	HerDing*
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	UNPD*
NPO25813.1	Salvia przewalskii var. mandarinorum	Varieties	Lamiaceae	Eukaryota	HerDing*
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	UNPD*
NPO26049	Salvia digitaloides	Species	Lamiaceae	Eukaryota	HerDing*
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	UNPD*
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	UNPD*
NPO27947	Salvia flava	Species	Lamiaceae	Eukaryota	HerDing*
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO28397	Wisteria sinensis	Species	Fabaceae	Eukaryota	HerDing*
NPO28189	Metzgeria pubescens	Species	Metzgeriaceae	Eukaryota	UNPD*
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	HerDing*
NPO11003	Euphorbia sancta	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	TM-MC*
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	Eukaryota	UNPD*
NPO14979	Salvia trijuga	Species	Lamiaceae	Eukaryota	TCMID*
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	UNPD*
NPO26049	Salvia digitaloides	Species	Lamiaceae	Eukaryota	TCMID*
NPO415	Deguelia hatschbachii	Species	Fabaceae	Eukaryota	UNPD*
NPO13164	Iris hoogiana	Species	Iridaceae	Eukaryota	UNPD*
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	UNPD*
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	UNPD*
NPO6346	Phallusia fumigata	Species	Ascidiidae	Eukaryota	UNPD*
NPO191	Amaranthus hybr	Species	Amaranthaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
EC50	4
IC50	16
Ki	7
Others	8
Potency	5

Activity Type	# Activity
Cell Line	5
Individual Protein	25
Others	9
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2050	nM	17583950
NPT2	Others	Unspecified		IC50	=	2290	nM	17583950
NPT196	Cell Line	AGS	Homo sapiens	IC50	>	50000	nM	17583950
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	47700	nM	17583950
NPT2	Others	Unspecified		IC50	>	50000	nM	17583950
NPT2	Others	Unspecified		IC50	=	3200	nM	17583950
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	2500	nM	20455578
NPT2	Others	Unspecified		EC50	=	5500	nM	20455578
NPT2	Others	Unspecified		EC50	>	10000	nM	20455578
NPT65	Cell Line	HepG2	Homo sapiens	EC50	=	4700	nM	20455578
NPT65	Cell Line	HepG2	Homo sapiens	FC	=	2		20455578
NPT2	Others	Unspecified		FC	=	2.5		20455578
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	7062.7	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		33587.5	nM	PubChem BioAssay data set
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	14400	nM	22884354
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	4900	nM	22884354
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	Ki	=	11200	nM	22884354
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	1200	nM	22884354
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	IC50	=	50600	nM	22884354
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	10700	nM	22884354
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	3.53	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-3.19	%	23062825
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	=	1202.26	nM	10.1007/s00044-011-9681-6
NPT2	Others	Unspecified		FC	=	9.9		23286284
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Inhibition	=	80.8	%	23286284
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ki	>	100000	nM	23286284
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ki	=	1950	nM	23286284
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Ki	=	1830	nM	23286284
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Ki	=	118	nM	23286284
NPT166	Individual Protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Ki	=	398	nM	23286284
NPT205	Individual Protein	Protein-tyrosine phosphatase 1C	Homo sapiens	IC50	=	3670	nM	23957426
NPT206	Individual Protein	Protein-tyrosine phosphatase 2C	Homo sapiens	IC50	=	3940	nM	23957426
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	111.45	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	129.07	%	23571415
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	1000	nM	24900610
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ki	=	600	nM	24900610

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 NPC988 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	212
0.1-0.2	1162
0.2-0.3	1738
0.3-0.4	4303
0.4-0.5	8911
0.5-0.6	7213
0.6-0.7	6576
0.7-0.8	738
0.8-0.85	22
0.85-0.9	5
0.9-0.95	7
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC289432
0.9912	High Similarity	NPC144547
0.9478	High Similarity	NPC77000
0.9478	High Similarity	NPC238861
0.9381	High Similarity	NPC135730
0.931	High Similarity	NPC232958
0.916	High Similarity	NPC51079
0.9123	High Similarity	NPC228936
0.9115	High Similarity	NPC13784
0.887	High Similarity	NPC477411
0.8793	High Similarity	NPC474095
0.8718	High Similarity	NPC226093
0.8707	High Similarity	NPC196075
0.8534	High Similarity	NPC212415
0.8475	Intermediate Similarity	NPC474408
0.8475	Intermediate Similarity	NPC470764
0.8462	Intermediate Similarity	NPC309056
0.845	Intermediate Similarity	NPC310662
0.8376	Intermediate Similarity	NPC79496
0.8291	Intermediate Similarity	NPC210089
0.8268	Intermediate Similarity	NPC428300
0.8264	Intermediate Similarity	NPC228318
0.8235	Intermediate Similarity	NPC67377
0.8231	Intermediate Similarity	NPC183103
0.8205	Intermediate Similarity	NPC273837
0.8197	Intermediate Similarity	NPC318173
0.819	Intermediate Similarity	NPC203732
0.8175	Intermediate Similarity	NPC295664
0.8106	Intermediate Similarity	NPC212207
0.8095	Intermediate Similarity	NPC318067
0.8083	Intermediate Similarity	NPC196673
0.8083	Intermediate Similarity	NPC241851
0.8083	Intermediate Similarity	NPC326664
0.8034	Intermediate Similarity	NPC470391
0.8	Intermediate Similarity	NPC57552
0.8	Intermediate Similarity	NPC128368
0.7984	Intermediate Similarity	NPC478162
0.7984	Intermediate Similarity	NPC478165
0.7983	Intermediate Similarity	NPC474057
0.7983	Intermediate Similarity	NPC291799
0.7971	Intermediate Similarity	NPC117674
0.797	Intermediate Similarity	NPC23894
0.7966	Intermediate Similarity	NPC83628
0.7966	Intermediate Similarity	NPC265407
0.7949	Intermediate Similarity	NPC37622
0.7949	Intermediate Similarity	NPC30594
0.7934	Intermediate Similarity	NPC307651
0.7907	Intermediate Similarity	NPC51292
0.7907	Intermediate Similarity	NPC177925
0.7895	Intermediate Similarity	NPC470406
0.7895	Intermediate Similarity	NPC59459
0.7886	Intermediate Similarity	NPC190298
0.7879	Intermediate Similarity	NPC279596
0.7879	Intermediate Similarity	NPC477412
0.7879	Intermediate Similarity	NPC239134
0.7869	Intermediate Similarity	NPC210092
0.7863	Intermediate Similarity	NPC471832
0.7863	Intermediate Similarity	NPC209632
0.7857	Intermediate Similarity	NPC472981
0.7857	Intermediate Similarity	NPC50872
0.7846	Intermediate Similarity	NPC51448
0.7846	Intermediate Similarity	NPC115797
0.7836	Intermediate Similarity	NPC474659
0.7833	Intermediate Similarity	NPC167504
0.7833	Intermediate Similarity	NPC137315
0.7833	Intermediate Similarity	NPC474157
0.7829	Intermediate Similarity	NPC476599
0.7829	Intermediate Similarity	NPC236405
0.7823	Intermediate Similarity	NPC222968
0.7823	Intermediate Similarity	NPC80605
0.7823	Intermediate Similarity	NPC61651
0.7823	Intermediate Similarity	NPC323440
0.7823	Intermediate Similarity	NPC45794
0.7812	Intermediate Similarity	NPC328107
0.781	Intermediate Similarity	NPC470407
0.7794	Intermediate Similarity	NPC186647
0.7786	Intermediate Similarity	NPC27798
0.7786	Intermediate Similarity	NPC93241
0.7778	Intermediate Similarity	NPC114594
0.7769	Intermediate Similarity	NPC474737
0.7769	Intermediate Similarity	NPC82899
0.7769	Intermediate Similarity	NPC186128
0.7769	Intermediate Similarity	NPC66208
0.7769	Intermediate Similarity	NPC270699
0.775	Intermediate Similarity	NPC214067
0.775	Intermediate Similarity	NPC196246
0.7746	Intermediate Similarity	NPC478163
0.7744	Intermediate Similarity	NPC164295
0.7739	Intermediate Similarity	NPC476042
0.7737	Intermediate Similarity	NPC233707
0.7727	Intermediate Similarity	NPC131684
0.7724	Intermediate Similarity	NPC221275
0.7721	Intermediate Similarity	NPC232996
0.7712	Intermediate Similarity	NPC134120
0.7705	Intermediate Similarity	NPC143768
0.7705	Intermediate Similarity	NPC272524
0.7704	Intermediate Similarity	NPC324117
0.7704	Intermediate Similarity	NPC1249
0.7698	Intermediate Similarity	NPC204784
0.7692	Intermediate Similarity	NPC89886
0.7692	Intermediate Similarity	NPC60679
0.7687	Intermediate Similarity	NPC477406
0.7687	Intermediate Similarity	NPC477407
0.7687	Intermediate Similarity	NPC472656
0.7686	Intermediate Similarity	NPC1082
0.7686	Intermediate Similarity	NPC265513
0.7686	Intermediate Similarity	NPC305912
0.7676	Intermediate Similarity	NPC281398
0.7674	Intermediate Similarity	NPC85511
0.7672	Intermediate Similarity	NPC42211
0.7672	Intermediate Similarity	NPC70624
0.7669	Intermediate Similarity	NPC27659
0.7667	Intermediate Similarity	NPC17417
0.7667	Intermediate Similarity	NPC192577
0.7667	Intermediate Similarity	NPC10251
0.7667	Intermediate Similarity	NPC269023
0.7667	Intermediate Similarity	NPC318327
0.7667	Intermediate Similarity	NPC474364
0.7667	Intermediate Similarity	NPC99846
0.7664	Intermediate Similarity	NPC119542
0.7661	Intermediate Similarity	NPC149691
0.7652	Intermediate Similarity	NPC96024
0.7652	Intermediate Similarity	NPC49994
0.7647	Intermediate Similarity	NPC119271
0.7647	Intermediate Similarity	NPC95485
0.7647	Intermediate Similarity	NPC88065
0.7647	Intermediate Similarity	NPC89504
0.7642	Intermediate Similarity	NPC308744
0.7638	Intermediate Similarity	NPC473243
0.7638	Intermediate Similarity	NPC476225
0.7638	Intermediate Similarity	NPC105709
0.763	Intermediate Similarity	NPC203486
0.763	Intermediate Similarity	NPC329913
0.7623	Intermediate Similarity	NPC280789
0.7623	Intermediate Similarity	NPC471188
0.7623	Intermediate Similarity	NPC292834
0.7615	Intermediate Similarity	NPC75432
0.7612	Intermediate Similarity	NPC472394
0.7606	Intermediate Similarity	NPC478160
0.7606	Intermediate Similarity	NPC478166
0.7603	Intermediate Similarity	NPC251854
0.7603	Intermediate Similarity	NPC93084
0.76	Intermediate Similarity	NPC158157
0.7591	Intermediate Similarity	NPC475549
0.7591	Intermediate Similarity	NPC471670
0.7589	Intermediate Similarity	NPC478164
0.7586	Intermediate Similarity	NPC118343
0.7583	Intermediate Similarity	NPC56493
0.7581	Intermediate Similarity	NPC306740
0.7581	Intermediate Similarity	NPC474685
0.7574	Intermediate Similarity	NPC274876
0.7574	Intermediate Similarity	NPC209858
0.7569	Intermediate Similarity	NPC474107
0.7565	Intermediate Similarity	NPC270654
0.7563	Intermediate Similarity	NPC172483
0.7561	Intermediate Similarity	NPC470253
0.7559	Intermediate Similarity	NPC202015
0.7557	Intermediate Similarity	NPC470765
0.7557	Intermediate Similarity	NPC294050
0.7557	Intermediate Similarity	NPC328997
0.7544	Intermediate Similarity	NPC5472
0.7542	Intermediate Similarity	NPC301943
0.7542	Intermediate Similarity	NPC474365
0.7542	Intermediate Similarity	NPC247976
0.754	Intermediate Similarity	NPC469954
0.7538	Intermediate Similarity	NPC228739
0.7538	Intermediate Similarity	NPC182646
0.7537	Intermediate Similarity	NPC470278
0.7535	Intermediate Similarity	NPC290038
0.7535	Intermediate Similarity	NPC114513
0.7535	Intermediate Similarity	NPC245522
0.7535	Intermediate Similarity	NPC308006
0.7521	Intermediate Similarity	NPC112552
0.752	Intermediate Similarity	NPC471616
0.7519	Intermediate Similarity	NPC269923
0.7519	Intermediate Similarity	NPC167323
0.7518	Intermediate Similarity	NPC217914
0.7518	Intermediate Similarity	NPC69755
0.75	Intermediate Similarity	NPC470753
0.75	Intermediate Similarity	NPC473220
0.75	Intermediate Similarity	NPC83409
0.75	Intermediate Similarity	NPC243059
0.75	Intermediate Similarity	NPC185763
0.75	Intermediate Similarity	NPC263817
0.75	Intermediate Similarity	NPC474264
0.75	Intermediate Similarity	NPC81135
0.75	Intermediate Similarity	NPC169913
0.75	Intermediate Similarity	NPC126516
0.75	Intermediate Similarity	NPC478159
0.75	Intermediate Similarity	NPC478161
0.75	Intermediate Similarity	NPC225060
0.75	Intermediate Similarity	NPC153053
0.75	Intermediate Similarity	NPC280827
0.7482	Intermediate Similarity	NPC475400
0.7482	Intermediate Similarity	NPC475104
0.7481	Intermediate Similarity	NPC199273
0.7481	Intermediate Similarity	NPC164014
0.7481	Intermediate Similarity	NPC246166
0.7481	Intermediate Similarity	NPC472693
0.7481	Intermediate Similarity	NPC111088

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC988 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	222
0.1-0.2	984
0.2-0.3	896
0.3-0.4	2318
0.4-0.5	2738
0.5-0.6	1496
0.6-0.7	450
0.7-0.8	55
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9478	High Similarity	NPD3412	Clinical (unspecified phase)
0.8534	High Similarity	NPD1609	Clinical (unspecified phase)
0.7983	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7863	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7752	Intermediate Similarity	NPD1876	Approved
0.7727	Intermediate Similarity	NPD7008	Discontinued
0.7717	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD1651	Approved
0.7667	Intermediate Similarity	NPD2182	Approved
0.7656	Intermediate Similarity	NPD1281	Approved
0.7597	Intermediate Similarity	NPD3972	Approved
0.7586	Intermediate Similarity	NPD1238	Approved
0.7581	Intermediate Similarity	NPD5951	Approved
0.7482	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD2346	Discontinued
0.7481	Intermediate Similarity	NPD1283	Approved
0.7479	Intermediate Similarity	NPD164	Approved
0.7426	Intermediate Similarity	NPD2979	Phase 3
0.7414	Intermediate Similarity	NPD3495	Discontinued
0.7398	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7395	Intermediate Similarity	NPD1930	Approved
0.7395	Intermediate Similarity	NPD1929	Approved
0.7395	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD6287	Discontinued
0.7364	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD5909	Discontinued
0.7328	Intermediate Similarity	NPD1989	Approved
0.7328	Intermediate Similarity	NPD4878	Approved
0.7324	Intermediate Similarity	NPD7003	Approved
0.7252	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD2798	Approved
0.7234	Intermediate Similarity	NPD1471	Phase 3
0.7222	Intermediate Similarity	NPD1241	Discontinued
0.719	Intermediate Similarity	NPD1237	Approved
0.7177	Intermediate Similarity	NPD2067	Discontinued
0.7167	Intermediate Similarity	NPD1932	Approved
0.7165	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD2438	Suspended
0.7163	Intermediate Similarity	NPD2531	Phase 2
0.7153	Intermediate Similarity	NPD3764	Approved
0.7153	Intermediate Similarity	NPD2313	Discontinued
0.7143	Intermediate Similarity	NPD7094	Approved
0.7143	Intermediate Similarity	NPD6858	Approved
0.7109	Intermediate Similarity	NPD3317	Approved
0.7103	Intermediate Similarity	NPD7236	Approved
0.7101	Intermediate Similarity	NPD7713	Phase 3
0.7097	Intermediate Similarity	NPD2329	Discontinued
0.7092	Intermediate Similarity	NPD2799	Discontinued
0.7075	Intermediate Similarity	NPD6273	Approved
0.7069	Intermediate Similarity	NPD7631	Approved
0.7047	Intermediate Similarity	NPD3226	Approved
0.7047	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD3266	Approved
0.7037	Intermediate Similarity	NPD3267	Approved
0.7023	Intermediate Similarity	NPD5691	Approved
0.7	Intermediate Similarity	NPD2066	Phase 3
0.6993	Remote Similarity	NPD2344	Approved
0.6992	Remote Similarity	NPD1201	Approved
0.6985	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7609	Phase 3
0.698	Remote Similarity	NPD7239	Suspended
0.6978	Remote Similarity	NPD8032	Phase 2
0.6972	Remote Similarity	NPD3748	Approved
0.697	Remote Similarity	NPD17	Approved
0.697	Remote Similarity	NPD2932	Approved
0.6967	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.696	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6039	Approved
0.6949	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD7458	Discontinued
0.693	Remote Similarity	NPD650	Approved
0.6929	Remote Similarity	NPD4307	Phase 2
0.6923	Remote Similarity	NPD2796	Approved
0.6917	Remote Similarity	NPD4879	Approved
0.6912	Remote Similarity	NPD1470	Approved
0.6897	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD3024	Approved
0.6894	Remote Similarity	NPD3025	Approved
0.6884	Remote Similarity	NPD7055	Discontinued
0.6864	Remote Similarity	NPD1202	Approved
0.6864	Remote Similarity	NPD1563	Approved
0.6861	Remote Similarity	NPD2788	Approved
0.6849	Remote Similarity	NPD4628	Phase 3
0.6842	Remote Similarity	NPD5125	Phase 3
0.6842	Remote Similarity	NPD3019	Approved
0.6842	Remote Similarity	NPD5126	Approved
0.6818	Remote Similarity	NPD7009	Phase 2
0.6815	Remote Similarity	NPD1608	Approved
0.6803	Remote Similarity	NPD2309	Approved
0.6803	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD3023	Approved
0.6791	Remote Similarity	NPD3026	Approved
0.6788	Remote Similarity	NPD2797	Approved
0.6786	Remote Similarity	NPD3268	Approved
0.678	Remote Similarity	NPD1508	Approved
0.6769	Remote Similarity	NPD2629	Approved
0.6763	Remote Similarity	NPD6832	Phase 2
0.6759	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD7819	Suspended
0.6742	Remote Similarity	NPD6065	Approved
0.6742	Remote Similarity	NPD7610	Discontinued
0.6741	Remote Similarity	NPD1611	Approved
0.6736	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD4308	Phase 3
0.6735	Remote Similarity	NPD3750	Approved
0.6718	Remote Similarity	NPD4198	Discontinued
0.6716	Remote Similarity	NPD4626	Approved
0.6713	Remote Similarity	NPD1607	Approved
0.6695	Remote Similarity	NPD1239	Approved
0.6694	Remote Similarity	NPD1564	Approved
0.6694	Remote Similarity	NPD1566	Phase 3
0.6694	Remote Similarity	NPD1565	Approved
0.6692	Remote Similarity	NPD2106	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD9545	Approved
0.669	Remote Similarity	NPD4476	Approved
0.669	Remote Similarity	NPD4477	Approved
0.6667	Remote Similarity	NPD1693	Approved
0.6667	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2532	Approved
0.6667	Remote Similarity	NPD2533	Approved
0.6667	Remote Similarity	NPD2534	Approved
0.6667	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD5494	Approved
0.6646	Remote Similarity	NPD7473	Discontinued
0.6643	Remote Similarity	NPD4622	Approved
0.6643	Remote Similarity	NPD4618	Approved
0.6642	Remote Similarity	NPD5585	Approved
0.6642	Remote Similarity	NPD5327	Phase 3
0.664	Remote Similarity	NPD3046	Approved
0.664	Remote Similarity	NPD3048	Approved
0.664	Remote Similarity	NPD3047	Approved
0.6638	Remote Similarity	NPD1087	Approved
0.6622	Remote Similarity	NPD8166	Discontinued
0.6621	Remote Similarity	NPD1510	Phase 2
0.662	Remote Similarity	NPD6663	Approved
0.662	Remote Similarity	NPD7961	Discontinued
0.6619	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD6085	Phase 2
0.6617	Remote Similarity	NPD2347	Approved
0.6612	Remote Similarity	NPD1843	Approved
0.6604	Remote Similarity	NPD6959	Discontinued
0.6603	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD5977	Approved
0.6603	Remote Similarity	NPD5978	Approved
0.6599	Remote Similarity	NPD2897	Discontinued
0.6597	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6594	Remote Similarity	NPD5667	Approved
0.6583	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD6279	Approved
0.6581	Remote Similarity	NPD6280	Approved
0.6579	Remote Similarity	NPD3873	Phase 3
0.6579	Remote Similarity	NPD920	Approved
0.6579	Remote Similarity	NPD3869	Phase 3
0.6575	Remote Similarity	NPD2935	Discontinued
0.6575	Remote Similarity	NPD5406	Approved
0.6575	Remote Similarity	NPD5404	Approved
0.6575	Remote Similarity	NPD5405	Approved
0.6575	Remote Similarity	NPD5408	Approved
0.6573	Remote Similarity	NPD3142	Approved
0.6573	Remote Similarity	NPD3373	Approved
0.6573	Remote Similarity	NPD1240	Approved
0.6573	Remote Similarity	NPD3140	Approved
0.6571	Remote Similarity	NPD5736	Approved
0.6567	Remote Similarity	NPD7741	Discontinued
0.6567	Remote Similarity	NPD1894	Discontinued
0.6565	Remote Similarity	NPD6010	Discontinued
0.6565	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD6232	Discontinued
0.6561	Remote Similarity	NPD7058	Phase 2
0.6561	Remote Similarity	NPD7057	Phase 3
0.6556	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD1243	Approved
0.6552	Remote Similarity	NPD5688	Approved
0.6552	Remote Similarity	NPD9259	Approved
0.6552	Remote Similarity	NPD9257	Approved
0.6552	Remote Similarity	NPD5689	Approved
0.6549	Remote Similarity	NPD942	Approved
0.6544	Remote Similarity	NPD3897	Approved
0.6544	Remote Similarity	NPD3898	Approved
0.6544	Remote Similarity	NPD3896	Approved
0.6544	Remote Similarity	NPD3895	Approved
0.6533	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD6355	Discontinued
0.6522	Remote Similarity	NPD5157	Phase 1
0.6522	Remote Similarity	NPD5159	Phase 2
0.6522	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD5239	Approved
0.6512	Remote Similarity	NPD5236	Approved
0.6512	Remote Similarity	NPD5235	Approved
0.6512	Remote Similarity	NPD5240	Approved
0.6512	Remote Similarity	NPD5237	Approved
0.6504	Remote Similarity	NPD5926	Approved

Structure

CID988 OpenBabel06191715322D 21 24 0 0 1 0 0 0 0 0999 V2000 5.0133 -2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 1.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1778 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 2.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 10 2 1 6 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11425923
ChEMBL	CHEMBL227075
ZINC

Physicochemical Properties

Molecular Weight:	278.09
ALogP:	-0.0693
MLogP:	3.11
XLogP:	4.453
# Rotatable Bonds:	2
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	21

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