NPASS Natural Product

Natural Product: NPC98661

Natural Product ID:	NPC98661
Common Name:	Patuletin
IUPAC Name:	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one
Synonyms:	6-Methoxyquercetin; Patuletin
Molecular Formula:	C16H12O8
Standard InCHIKey:	JMIFIYIEXODVTO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3
Canonical SMILES:	COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28656	Lactobacillus casei	Species	Lactobacillaceae	Bacteria	UNPD*
NPO1278	Eriocaulon sieboldianum	Species	Eriocaulaceae	Eukaryota	TM-MC*
NPO17792	Penicillium lapidosum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO28691	Streptomyces odorifer	Species	Streptomycetaceae	Bacteria	UNPD*
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	TM-MC*
NPO4713	Eucalyptus cordata	Species	Myrtaceae	Eukaryota	UNPD*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota	TCMID*
NPO28073	Crateva nurvala	Species	Capparaceae	Eukaryota	UNPD*
NPO20930	Patrinia scabiosifolia	Species	Caprifoliaceae	Eukaryota	TCMID*
NPO5648	Fritillaria ussuriensis	Species	Liliaceae	Eukaryota	UNPD*
NPO5020	Jasonia montana	Species	Asteraceae	Eukaryota	UNPD*
NPO15473	Ocotea heterochroma	Species	Lauraceae	Eukaryota	UNPD*
NPO28704	Agaricus hortensis	Species	Agaricaceae	Eukaryota	UNPD*
NPO17949	Gentiana thunbergii	Species	Gentianaceae	Eukaryota	UNPD*
NPO2839	Dovyalis abyssinica	Species	Salicaceae	Eukaryota	UNPD*
NPO28053	Quercus serrata	Species	Fagaceae	Eukaryota	UNPD*
NPO53	Nephelium mutabile	Species	Sapindaceae	Eukaryota	UNPD*
NPO16669	Diospyros verrucosa	Species	Ebenaceae	Eukaryota	UNPD*
NPO25704	Tetraneuris acaulis	Species	Asteraceae	Eukaryota	UNPD*
NPO28633	Bystropogon origanifolius	Species	Lamiaceae	Eukaryota	UNPD*
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	UNPD*
NPO28011	Swertia japonica	Species	Gentianaceae	Eukaryota	UNPD*
NPO9150	Polypodiodes formosana	Species	Polypodiaceae	Eukaryota	UNPD*
NPO12450	Cneorum pulverulentum	Species	Rutaceae	Eukaryota	UNPD*
NPO26459	Lissoclinum fragile	Species	Didemnidae	Eukaryota	UNPD*
NPO28596	Streptomyces lavendofoliae	Species	Streptomycetaceae	Bacteria	UNPD*
NPO17032	Knautia silvatica	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO28614	Zieria smithii	Species	Rutaceae	Eukaryota	UNPD*
NPO17640	Omphalotus nidiformis	Species	Omphalotaceae	Eukaryota	UNPD*
NPO28161	Stephania sutchuenensis	Species	Menispermaceae	Eukaryota	UNPD*
NPO20969	Pseudognaphalium affine	Species	Asteraceae	Eukaryota	UNPD*
NPO12737.1	Torreya fargesii var. yunnanensis	Varieties	Taxaceae	Eukaryota	UNPD*
NPO6331	Jacobaea subalpina	Species	Asteraceae	Eukaryota	UNPD*
NPO21413	Armillaria tabescens	Species	Physalacriaceae	Eukaryota	UNPD*
NPO29353	Benzoin praecox	NA	NA	NA	UNPD*
NPO17105	Phaenocoma prolifera	Species	Asteraceae	Eukaryota	UNPD*
NPO14133	Eupatorium perfoliatum	Species	Asteraceae	Eukaryota	UNPD*
NPO28374	Pleogyne cunninghami	Species	Menispermaceae	Eukaryota	UNPD*
NPO3212	Bipolaris sorokiniana	Species	Pleosporaceae	Eukaryota	UNPD*
NPO1905	Fagraea fragrans	Species	Gentianaceae	Eukaryota	UNPD*
NPO15819	Hunteria zeylanica	Species	Apocynaceae	Eukaryota	UNPD*
NPO9781	Hyphear tanakae	NA	NA	NA	UNPD*
NPO16738	Leptogorgia gilchristi	Species	Gorgoniidae	Eukaryota	UNPD*
NPO20081	Mycobacterium tuberculosis	Species	Mycobacteriaceae	Bacteria	UNPD*
NPO28131	Polygala amara	Species	Polygalaceae	Eukaryota	UNPD*
NPO27990	Schizonepeta multifida	Species	Lamiaceae	Eukaryota	UNPD*
NPO20395	Athanasia crithmifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO10946	Scedosporium boydii	Species	Microascaceae	Eukaryota	UNPD*
NPO28576	Berberis julianae	Species	Berberidaceae	Eukaryota	UNPD*
NPO27943	Cardamine pinnata	Species	Brassicaceae	Eukaryota	UNPD*
NPO29115	Rhinella arenarum	Species	Bufonidae	Eukaryota	UNPD*
NPO27867	Turbo argyrostoma	Species	Turbinidae	Eukaryota	UNPD*
NPO28200	Unonopsis glaucopetala	Species	Annonaceae	Eukaryota	UNPD*
NPO28481	Cerbera dilatata	Species	Apocynaceae	Eukaryota	UNPD*
NPO28528	Bridelia ferruginea	Species	Phyllanthaceae	Eukaryota	UNPD*
NPO17407	Bauhinia splendens	Species	Fabaceae	Eukaryota	UNPD*
NPO29615	Inulae flos	NA	NA	NA	TCMSP*
NPO22460	Vernonia pachyclada	Species	Asteraceae	Eukaryota	UNPD*
NPO29082	Persicaria hydropiper	Species	Polygonaceae	Eukaryota	UNPD*
NPO29572	Eriocauli flos	NA	NA	NA	TCMSP*
NPO15971	Teclea boiviniana	Species	Rutaceae	Eukaryota	UNPD*
NPO3796	Pseudomonas viridiflava	Species	Pseudomonadaceae	Bacteria	UNPD*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota	TCMSP*
NPO28670	Mortierella elongata	Species	Mortierellaceae	Eukaryota	UNPD*
NPO16515	Siphonoglossa mexicana	NA	NA	NA	UNPD*
NPO29625	Inulae herba	NA	NA	NA	TCMSP*
NPO28303	Pleogyne cunninghamii	Species	Menispermaceae	Eukaryota	UNPD*
NPO28035	Streptomyces fumanus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota	TCM_Taiwan*
NPO27959	Codonocarpus australis	Species	Gyrostemonaceae	Eukaryota	UNPD*
NPO28217	Septoria pistaciarum	Species	Mycosphaerellaceae	Eukaryota	UNPD*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota	HerDing*
NPO28334	Pyrola decorata	Species	Ericaceae	Eukaryota	UNPD*
NPO17875	Erythroxylum microphyllum	Species	Erythroxylaceae	Eukaryota	UNPD*
NPO30520	Patrinia scabiosaefolia	Species	Caprifoliaceae	Eukaryota	HerDing*
NPO28509	Achillea clypeolata	Species	Asteraceae	Eukaryota	UNPD*
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	UNPD*
NPO2709	Flindersia dissosperma	Species	Rutaceae	Eukaryota	UNPD*
NPO28269	Rubus rosa	Species	Rosaceae	Eukaryota	UNPD*
NPO28391	Euonymus nanoides	Species	Celastraceae	Eukaryota	UNPD*
NPO21346	Eriocaulon buergerianum	Species	Eriocaulaceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	2

Activity Type	# Activity
Cell Line	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	9	ug/ml	10650074
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	10.1	ug/ml	10650074
NPT1	Others	Radical scavenging activity		EC50	=	10.6	ug	21821414

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 NPC98661 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	336
0.1-0.2	1318
0.2-0.3	3134
0.3-0.4	7147
0.4-0.5	5463
0.5-0.6	2520
0.6-0.7	3591
0.7-0.8	4025
0.8-0.85	1733
0.85-0.9	975
0.9-0.95	478
0.95-1	169

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC247017
0.9933	High Similarity	NPC189179
0.9933	High Similarity	NPC227192
0.9933	High Similarity	NPC163524
0.9933	High Similarity	NPC176665
0.9933	High Similarity	NPC93376
0.9933	High Similarity	NPC224137
0.9933	High Similarity	NPC287979
0.9933	High Similarity	NPC305663
0.9933	High Similarity	NPC75215
0.9932	High Similarity	NPC44079
0.9932	High Similarity	NPC26227
0.9932	High Similarity	NPC201451
0.9867	High Similarity	NPC152166
0.9867	High Similarity	NPC261004
0.9867	High Similarity	NPC115798
0.9867	High Similarity	NPC22472
0.9867	High Similarity	NPC288669
0.9867	High Similarity	NPC4481
0.9867	High Similarity	NPC18772
0.9867	High Similarity	NPC130894
0.9867	High Similarity	NPC300943
0.9867	High Similarity	NPC9609
0.9867	High Similarity	NPC191459
0.9867	High Similarity	NPC176300
0.9867	High Similarity	NPC253634
0.9867	High Similarity	NPC143828
0.9867	High Similarity	NPC7846
0.9867	High Similarity	NPC25495
0.9867	High Similarity	NPC204854
0.9867	High Similarity	NPC19687
0.9867	High Similarity	NPC105242
0.9867	High Similarity	NPC18607
0.9866	High Similarity	NPC43243
0.9866	High Similarity	NPC474520
0.9866	High Similarity	NPC266960
0.9866	High Similarity	NPC49824
0.9866	High Similarity	NPC245546
0.98	High Similarity	NPC110070
0.98	High Similarity	NPC78302
0.98	High Similarity	NPC472438
0.98	High Similarity	NPC7973
0.98	High Similarity	NPC29841
0.98	High Similarity	NPC203891
0.98	High Similarity	NPC235215
0.98	High Similarity	NPC101830
0.9799	High Similarity	NPC138360
0.9799	High Similarity	NPC280339
0.9799	High Similarity	NPC128863
0.9799	High Similarity	NPC214138
0.9799	High Similarity	NPC92659
0.9799	High Similarity	NPC183597
0.9799	High Similarity	NPC227325
0.9799	High Similarity	NPC167815
0.9799	High Similarity	NPC201136
0.9799	High Similarity	NPC196439
0.9799	High Similarity	NPC50715
0.9799	High Similarity	NPC4455
0.9799	High Similarity	NPC146165
0.9799	High Similarity	NPC163780
0.9799	High Similarity	NPC2476
0.9797	High Similarity	NPC275836
0.9797	High Similarity	NPC275722
0.9797	High Similarity	NPC131624
0.9797	High Similarity	NPC241498
0.9797	High Similarity	NPC198826
0.9797	High Similarity	NPC301123
0.9797	High Similarity	NPC162313
0.9797	High Similarity	NPC212678
0.9797	High Similarity	NPC83508
0.9797	High Similarity	NPC120163
0.9797	High Similarity	NPC25270
0.9797	High Similarity	NPC142540
0.9797	High Similarity	NPC57030
0.9797	High Similarity	NPC256283
0.9797	High Similarity	NPC239128
0.9797	High Similarity	NPC222830
0.9797	High Similarity	NPC187498
0.9797	High Similarity	NPC71334
0.9797	High Similarity	NPC156222
0.9797	High Similarity	NPC293183
0.9797	High Similarity	NPC27208
0.9797	High Similarity	NPC188203
0.9797	High Similarity	NPC301323
0.9797	High Similarity	NPC100887
0.9735	High Similarity	NPC193842
0.9733	High Similarity	NPC268161
0.9733	High Similarity	NPC292107
0.9733	High Similarity	NPC55619
0.9733	High Similarity	NPC200388
0.9733	High Similarity	NPC100916
0.9733	High Similarity	NPC178854
0.9732	High Similarity	NPC276409
0.9732	High Similarity	NPC86485
0.9732	High Similarity	NPC250822
0.9732	High Similarity	NPC69394
0.9732	High Similarity	NPC75279
0.9732	High Similarity	NPC183878
0.9732	High Similarity	NPC160951
0.9732	High Similarity	NPC22519
0.9732	High Similarity	NPC274327
0.9732	High Similarity	NPC231018
0.9732	High Similarity	NPC145379
0.9732	High Similarity	NPC176775
0.9732	High Similarity	NPC255350
0.9732	High Similarity	NPC47781
0.973	High Similarity	NPC252933
0.973	High Similarity	NPC133953
0.973	High Similarity	NPC125062
0.973	High Similarity	NPC200740
0.973	High Similarity	NPC54394
0.973	High Similarity	NPC225731
0.973	High Similarity	NPC50403
0.973	High Similarity	NPC28274
0.9667	High Similarity	NPC256612
0.9667	High Similarity	NPC208197
0.9667	High Similarity	NPC32557
0.9667	High Similarity	NPC20830
0.9667	High Similarity	NPC213622
0.9667	High Similarity	NPC189960
0.9664	High Similarity	NPC82325
0.9664	High Similarity	NPC279989
0.9664	High Similarity	NPC123886
0.9664	High Similarity	NPC134677
0.9664	High Similarity	NPC55205
0.9662	High Similarity	NPC184136
0.9662	High Similarity	NPC77858
0.9662	High Similarity	NPC306821
0.9603	High Similarity	NPC265511
0.96	High Similarity	NPC236223
0.96	High Similarity	NPC78326
0.96	High Similarity	NPC246204
0.96	High Similarity	NPC162351
0.96	High Similarity	NPC58382
0.96	High Similarity	NPC270620
0.96	High Similarity	NPC179126
0.9597	High Similarity	NPC226973
0.9597	High Similarity	NPC208043
0.9595	High Similarity	NPC137062
0.9595	High Similarity	NPC270465
0.9595	High Similarity	NPC159103
0.9595	High Similarity	NPC296197
0.9595	High Similarity	NPC87125
0.9595	High Similarity	NPC195351
0.9595	High Similarity	NPC17286
0.9595	High Similarity	NPC287101
0.9595	High Similarity	NPC259713
0.9595	High Similarity	NPC223579
0.9595	High Similarity	NPC216318
0.9595	High Similarity	NPC183950
0.9595	High Similarity	NPC52005
0.9542	High Similarity	NPC263449
0.9542	High Similarity	NPC246478
0.9539	High Similarity	NPC174908
0.9539	High Similarity	NPC470402
0.9536	High Similarity	NPC2928
0.9533	High Similarity	NPC180234
0.9533	High Similarity	NPC39732
0.9533	High Similarity	NPC120537
0.9533	High Similarity	NPC199100
0.9533	High Similarity	NPC60972
0.953	High Similarity	NPC219330
0.953	High Similarity	NPC149127
0.953	High Similarity	NPC286342
0.953	High Similarity	NPC45873
0.953	High Similarity	NPC50728
0.953	High Similarity	NPC188871
0.953	High Similarity	NPC166753
0.9527	High Similarity	NPC120464
0.9484	High Similarity	NPC470459
0.9481	High Similarity	NPC308992
0.9477	High Similarity	NPC152904
0.9477	High Similarity	NPC195832
0.9474	High Similarity	NPC235165
0.9474	High Similarity	NPC472916
0.9474	High Similarity	NPC255106
0.947	High Similarity	NPC88645
0.947	High Similarity	NPC292214
0.947	High Similarity	NPC206238
0.947	High Similarity	NPC167091
0.947	High Similarity	NPC271779
0.9467	High Similarity	NPC236769
0.9467	High Similarity	NPC117579
0.9467	High Similarity	NPC260895
0.9467	High Similarity	NPC308451
0.9467	High Similarity	NPC76376
0.9463	High Similarity	NPC328119
0.9463	High Similarity	NPC48479
0.9463	High Similarity	NPC177298
0.9459	High Similarity	NPC275772
0.9459	High Similarity	NPC61871
0.9459	High Similarity	NPC239312
0.9459	High Similarity	NPC55557
0.9459	High Similarity	NPC12200
0.9459	High Similarity	NPC108406
0.9459	High Similarity	NPC30647
0.9459	High Similarity	NPC130230
0.9427	High Similarity	NPC76482
0.9427	High Similarity	NPC295082
0.9423	High Similarity	NPC470457

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC98661 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	350
0.1-0.2	908
0.2-0.3	1777
0.3-0.4	2673
0.4-0.5	1774
0.5-0.6	1032
0.6-0.7	464
0.7-0.8	132
0.8-0.85	30
0.85-0.9	11
0.9-0.95	9
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9732	High Similarity	NPD2801	Approved
0.9392	High Similarity	NPD1512	Approved
0.9276	High Similarity	NPD1934	Approved
0.9257	High Similarity	NPD1511	Approved
0.9221	High Similarity	NPD3882	Suspended
0.9156	High Similarity	NPD3817	Phase 2
0.9057	High Similarity	NPD6166	Phase 2
0.9057	High Similarity	NPD6167	Clinical (unspecified phase)
0.9057	High Similarity	NPD6168	Clinical (unspecified phase)
0.9018	High Similarity	NPD4338	Clinical (unspecified phase)
0.8968	High Similarity	NPD2393	Clinical (unspecified phase)
0.8827	High Similarity	NPD3818	Discontinued
0.8816	High Similarity	NPD4378	Clinical (unspecified phase)
0.878	High Similarity	NPD6797	Phase 2
0.8773	High Similarity	NPD7054	Approved
0.8727	High Similarity	NPD7251	Discontinued
0.872	High Similarity	NPD7472	Approved
0.8675	High Similarity	NPD7808	Phase 3
0.8606	High Similarity	NPD7074	Phase 3
0.8553	High Similarity	NPD5402	Approved
0.85	High Similarity	NPD4868	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD5494	Approved
0.8447	Intermediate Similarity	NPD7075	Discontinued
0.8418	Intermediate Similarity	NPD4380	Phase 2
0.8405	Intermediate Similarity	NPD1247	Approved
0.8387	Intermediate Similarity	NPD6799	Approved
0.8355	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD6232	Discontinued
0.8344	Intermediate Similarity	NPD1510	Phase 2
0.8333	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD7473	Discontinued
0.8313	Intermediate Similarity	NPD6801	Discontinued
0.8301	Intermediate Similarity	NPD1549	Phase 2
0.8261	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD1465	Phase 2
0.8225	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD943	Approved
0.82	Intermediate Similarity	NPD1240	Approved
0.8193	Intermediate Similarity	NPD3926	Phase 2
0.817	Intermediate Similarity	NPD2796	Approved
0.8113	Intermediate Similarity	NPD5403	Approved
0.8101	Intermediate Similarity	NPD5401	Approved
0.8092	Intermediate Similarity	NPD1607	Approved
0.8075	Intermediate Similarity	NPD6599	Discontinued
0.8065	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD919	Approved
0.8037	Intermediate Similarity	NPD7819	Suspended
0.8	Intermediate Similarity	NPD5844	Phase 1
0.7988	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD7411	Suspended
0.7908	Intermediate Similarity	NPD230	Phase 1
0.7908	Intermediate Similarity	NPD447	Suspended
0.7867	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD6959	Discontinued
0.7848	Intermediate Similarity	NPD3750	Approved
0.7843	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD1613	Approved
0.7821	Intermediate Similarity	NPD2935	Discontinued
0.7799	Intermediate Similarity	NPD6190	Approved
0.7785	Intermediate Similarity	NPD2800	Approved
0.7778	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD6559	Discontinued
0.7733	Intermediate Similarity	NPD3751	Discontinued
0.773	Intermediate Similarity	NPD1653	Approved
0.7707	Intermediate Similarity	NPD1551	Phase 2
0.7679	Intermediate Similarity	NPD3749	Approved
0.7661	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD3027	Phase 3
0.7632	Intermediate Similarity	NPD9494	Approved
0.7625	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD3787	Discontinued
0.7597	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD3226	Approved
0.7569	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD1933	Approved
0.7561	Intermediate Similarity	NPD920	Approved
0.7547	Intermediate Similarity	NPD2344	Approved
0.7546	Intermediate Similarity	NPD2534	Approved
0.7546	Intermediate Similarity	NPD2532	Approved
0.7546	Intermediate Similarity	NPD2533	Approved
0.7544	Intermediate Similarity	NPD7199	Phase 2
0.7532	Intermediate Similarity	NPD3748	Approved
0.7529	Intermediate Similarity	NPD6234	Discontinued
0.7515	Intermediate Similarity	NPD7768	Phase 2
0.7485	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD2313	Discontinued
0.7483	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD1243	Approved
0.7439	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD4628	Phase 3
0.7405	Intermediate Similarity	NPD6651	Approved
0.7401	Intermediate Similarity	NPD5953	Discontinued
0.7386	Intermediate Similarity	NPD1203	Approved
0.7375	Intermediate Similarity	NPD6100	Approved
0.7375	Intermediate Similarity	NPD6099	Approved
0.7362	Intermediate Similarity	NPD2309	Approved
0.736	Intermediate Similarity	NPD7685	Pre-registration
0.7348	Intermediate Similarity	NPD8434	Phase 2
0.7337	Intermediate Similarity	NPD37	Approved
0.7329	Intermediate Similarity	NPD2346	Discontinued
0.7325	Intermediate Similarity	NPD6233	Phase 2
0.7318	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD1548	Phase 1
0.7312	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD2799	Discontinued
0.731	Intermediate Similarity	NPD4967	Phase 2
0.731	Intermediate Similarity	NPD4966	Approved
0.731	Intermediate Similarity	NPD4965	Approved
0.7303	Intermediate Similarity	NPD9269	Phase 2
0.7288	Intermediate Similarity	NPD7286	Phase 2
0.7287	Intermediate Similarity	NPD6779	Approved
0.7287	Intermediate Similarity	NPD6777	Approved
0.7287	Intermediate Similarity	NPD6780	Approved
0.7287	Intermediate Similarity	NPD6778	Approved
0.7287	Intermediate Similarity	NPD6776	Approved
0.7287	Intermediate Similarity	NPD6781	Approved
0.7287	Intermediate Similarity	NPD6782	Approved
0.7273	Intermediate Similarity	NPD7390	Discontinued
0.7244	Intermediate Similarity	NPD6832	Phase 2
0.7237	Intermediate Similarity	NPD422	Phase 1
0.7235	Intermediate Similarity	NPD6844	Discontinued
0.7233	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD7228	Approved
0.7216	Intermediate Similarity	NPD2403	Approved
0.719	Intermediate Similarity	NPD9717	Approved
0.7179	Intermediate Similarity	NPD3018	Phase 2
0.7173	Intermediate Similarity	NPD7435	Discontinued
0.7159	Intermediate Similarity	NPD5242	Approved
0.7158	Intermediate Similarity	NPD8150	Discontinued
0.7152	Intermediate Similarity	NPD3268	Approved
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7134	Intermediate Similarity	NPD4908	Phase 1
0.7126	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD1610	Phase 2
0.7124	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD2798	Approved
0.7099	Intermediate Similarity	NPD4308	Phase 3
0.7099	Intermediate Similarity	NPD7033	Discontinued
0.7097	Intermediate Similarity	NPD3225	Approved
0.7091	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD8312	Approved
0.7088	Intermediate Similarity	NPD8313	Approved
0.7083	Intermediate Similarity	NPD7697	Approved
0.7083	Intermediate Similarity	NPD7696	Phase 3
0.7083	Intermediate Similarity	NPD7698	Approved
0.7078	Intermediate Similarity	NPD1608	Approved
0.7076	Intermediate Similarity	NPD6386	Approved
0.7076	Intermediate Similarity	NPD6385	Approved
0.7066	Intermediate Similarity	NPD4357	Discontinued
0.7052	Intermediate Similarity	NPD5353	Approved
0.7051	Intermediate Similarity	NPD2797	Approved
0.7048	Intermediate Similarity	NPD2354	Approved
0.7047	Intermediate Similarity	NPD7871	Phase 2
0.7047	Intermediate Similarity	NPD7870	Phase 2
0.7044	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD411	Approved
0.7039	Intermediate Similarity	NPD9268	Approved
0.7032	Intermediate Similarity	NPD2983	Phase 2
0.7032	Intermediate Similarity	NPD2982	Phase 2
0.703	Intermediate Similarity	NPD2654	Approved
0.7026	Intermediate Similarity	NPD7701	Phase 2
0.7021	Intermediate Similarity	NPD6534	Approved
0.7021	Intermediate Similarity	NPD4363	Phase 3
0.7021	Intermediate Similarity	NPD6535	Approved
0.7021	Intermediate Similarity	NPD4360	Phase 2
0.702	Intermediate Similarity	NPD5536	Phase 2
0.7019	Intermediate Similarity	NPD6355	Discontinued
0.7012	Intermediate Similarity	NPD1471	Phase 3
0.7006	Intermediate Similarity	NPD5711	Approved
0.7006	Intermediate Similarity	NPD5710	Approved
0.6982	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD7584	Approved
0.6968	Remote Similarity	NPD1481	Phase 2
0.6968	Remote Similarity	NPD2981	Phase 2
0.6962	Remote Similarity	NPD2861	Phase 2
0.6959	Remote Similarity	NPD228	Approved
0.6957	Remote Similarity	NPD4060	Phase 1
0.6954	Remote Similarity	NPD4288	Approved
0.6954	Remote Similarity	NPD7874	Approved
0.6954	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD2163	Approved
0.6943	Remote Similarity	NPD3267	Approved
0.6943	Remote Similarity	NPD3266	Approved
0.6943	Remote Similarity	NPD1470	Approved
0.694	Remote Similarity	NPD7549	Discontinued
0.6931	Remote Similarity	NPD2899	Discontinued
0.6928	Remote Similarity	NPD1652	Phase 2

Structure

CID98661 OpenBabel06191715442D 24 26 0 0 0 0 0 0 0 0999 V2000 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 23 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281678
ChEMBL	CHEMBL465155
ZINC

Physicochemical Properties

Molecular Weight:	332.05
ALogP:	-2.853
MLogP:	2.34
XLogP:	0.937
# Rotatable Bonds:	8
Polar Surface Area:	136.68
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	24

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