NPASS Natural Product

Natural Product: NPC86477

Natural Product ID:	NPC86477
Common Name:	Wedelolactone
IUPAC Name:	1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Synonyms:	Wedelolactone
Molecular Formula:	C16H10O7
Standard InCHIKey:	XQDCKJKKMFWXGB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
Canonical SMILES:	COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO19410	Clutia abyssinica	Species	Peraceae	Eukaryota	UNPD*
NPO21507	Ephedra intermedia	Species	Ephedraceae	Eukaryota	UNPD*
NPO26309	Ahnfeltiopsis flabelliformis	Species	Phyllophoraceae	Eukaryota	UNPD*
NPO20431	Centaurea canariensis	Species	Asteraceae	Eukaryota	UNPD*
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	TCM_Taiwan*
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	HerDing*
NPO31384	Thuja orientalis	Species	Cupressaceae	Eukaryota	TCM_Taiwan*
NPO31384	Thuja orientalis	Species	Cupressaceae	Eukaryota	HerDing*
NPO29633	Ecliptae herba	NA	NA	NA	TCMSP*
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	TM-MC*
NPO15546	Herba ecliptae prostratae	NA	NA	NA	TCMID*
NPO28256	Platycladus orientalis	Species	Cupressaceae	Eukaryota	TCMID*
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	TCMID*
NPO21382	Eutypa lata	Species	Diatrypaceae	Eukaryota	UNPD*
NPO17908	Rhododendron reticulatum	Species	Ericaceae	Eukaryota	UNPD*
NPO11034	Mnium pseudopunctatum	Species	Mniaceae	Eukaryota	UNPD*
NPO18749	Corydalis vernyi	Species	Papaveraceae	Eukaryota	UNPD*
NPO21251	Tabernaemontana odoratissima	Species	Apocynaceae	Eukaryota	UNPD*
NPO19559	Cetraria pseudocomplicata	Species	Parmeliaceae	Eukaryota	UNPD*
NPO19272	Alcyonium fauri	Species	Alcyoniidae	Eukaryota	UNPD*
NPO17115	Kielmeyera petiolaris	Species	Calophyllaceae	Eukaryota	UNPD*
NPO20982	Morus lactea	Species	Sulidae	Eukaryota	UNPD*
NPO14172	Rhopaloeides odorabile	Species	Spongiidae	Eukaryota	UNPD*
NPO20233	Marchantia paleacea	Species	Marchantiaceae	Eukaryota	UNPD*
NPO20718	Hypericum elegans	Species	Hypericaceae	Eukaryota	UNPD*
NPO2842	Garcinia lucida	Species	Clusiaceae	Eukaryota	UNPD*
NPO20101	Eria acutifolia	Species	Orchidaceae	Eukaryota	UNPD*
NPO19837	Euonymus latifolius	Species	Celastraceae	Eukaryota	UNPD*
NPO3468	Astragalus floccosifolius	Species	Fabaceae	Eukaryota	UNPD*
NPO20648	Streptomyces cellulosae	Species	Streptomycetaceae	Bacteria	UNPD*

Biological Activity

Activity Type	# Activity
IC50	10
Ki	1
Others	5
Potency	43

Activity Type	# Activity
Individual Protein	41
Organism	4
Others	6
Protein Complex	2
Protein-Protein Interaction	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	2500	nM	11212092
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	700	nM	11212092
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	IC50	=	2000	nM	11212092
NPT982	Individual Protein	Inhibitor of nuclear factor kappa B kinase alpha subunit	Homo sapiens	IC50	>	10000	nM	18077363
NPT981	Individual Protein	Inhibitor of nuclear factor kappa B kinase beta subunit	Homo sapiens	IC50	>	10000	nM	18077363
NPT1581	Individual Protein	Carbonyl reductase [NADPH] 1	Homo sapiens	Activity	=	5.8	%	19097799
NPT1581	Individual Protein	Carbonyl reductase [NADPH] 1	Homo sapiens	IC50	=	3780	nM	19097799
NPT1581	Individual Protein	Carbonyl reductase [NADPH] 1	Homo sapiens	Ki	=	600	nM	19097799
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	IC50	=	36100	nM	18947995
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	44668.4	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	=	4466.8	nM	PubChem BioAssay data set
NPT4005	Protein Complex	Shiga toxin	Escherichia coli O157:H7	Potency	=	7980.5	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	1000	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	707.9	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	10000	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	19905.4	nM	PubChem BioAssay data set
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT4006	Individual Protein	Telomere resolvase resT	Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)	IC50	=	8670	nM	19596868
NPT4006	Individual Protein	Telomere resolvase resT	Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)	Inhibition	=	70	%	19596868
NPT4006	Individual Protein	Telomere resolvase resT	Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)	Inhibition	=	6	%	19596868
NPT4007	Individual Protein	Shiga toxin 1 variant A subunit	Escherichia coli O157:H7	Potency		36581.9	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT4007	Individual Protein	Shiga toxin 1 variant A subunit	Escherichia coli O157:H7	Potency		32603.7	nM	PubChem BioAssay data set
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency		3162.3	nM	PubChem BioAssay data set
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency		2238.7	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency		1258.9	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		751.9	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		1683.4	nM	PubChem BioAssay data set
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	IC50	=	36000	nM	22280819
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency		1995.3	nM	PubChem BioAssay data set
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	IC50	=	34000	nM	23127989
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	11.75	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	11.14	%	23062825
NPT2	Others	Unspecified		Potency		35481.3	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		1778.3	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11220.2	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 NPC86477 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	312
0.1-0.2	1356
0.2-0.3	2726
0.3-0.4	6345
0.4-0.5	6656
0.5-0.6	2817
0.6-0.7	3844
0.7-0.8	4536
0.8-0.85	1626
0.85-0.9	629
0.9-0.95	36
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9752	High Similarity	NPC261471
0.975	High Similarity	NPC78830
0.975	High Similarity	NPC218533
0.963	High Similarity	NPC37606
0.9623	High Similarity	NPC29411
0.9512	High Similarity	NPC164384
0.9379	High Similarity	NPC291110
0.9379	High Similarity	NPC37183
0.9341	High Similarity	NPC97523
0.9321	High Similarity	NPC277480
0.9313	High Similarity	NPC188486
0.9308	High Similarity	NPC196879
0.9264	High Similarity	NPC50394
0.9255	High Similarity	NPC312056
0.9255	High Similarity	NPC84515
0.9236	High Similarity	NPC125300
0.9198	High Similarity	NPC133065
0.9187	High Similarity	NPC16935
0.9182	High Similarity	NPC45131
0.9141	High Similarity	NPC39306
0.913	High Similarity	NPC115432
0.913	High Similarity	NPC300680
0.913	High Similarity	NPC260296
0.9114	High Similarity	NPC41326
0.9107	High Similarity	NPC98546
0.9107	High Similarity	NPC297807
0.9091	High Similarity	NPC202470
0.908	High Similarity	NPC263092
0.908	High Similarity	NPC59295
0.908	High Similarity	NPC39305
0.908	High Similarity	NPC1755
0.908	High Similarity	NPC1706
0.908	High Similarity	NPC89131
0.9068	High Similarity	NPC244750
0.9048	High Similarity	NPC24258
0.9042	High Similarity	NPC310794
0.9042	High Similarity	NPC473834
0.903	High Similarity	NPC247973
0.9024	High Similarity	NPC36320
0.9024	High Similarity	NPC45449
0.9018	High Similarity	NPC238995
0.9	High Similarity	NPC113906
0.8994	High Similarity	NPC101996
0.8987	High Similarity	NPC62042
0.8982	High Similarity	NPC230619
0.8982	High Similarity	NPC28589
0.8982	High Similarity	NPC174700
0.8982	High Similarity	NPC54098
0.8982	High Similarity	NPC248593
0.8981	High Similarity	NPC194856
0.8976	High Similarity	NPC165979
0.8976	High Similarity	NPC163130
0.8963	High Similarity	NPC472278
0.8963	High Similarity	NPC329669
0.8963	High Similarity	NPC473313
0.8963	High Similarity	NPC155640
0.8944	High Similarity	NPC13879
0.8941	High Similarity	NPC183843
0.8938	High Similarity	NPC88645
0.8938	High Similarity	NPC292214
0.8938	High Similarity	NPC271779
0.8938	High Similarity	NPC167091
0.8938	High Similarity	NPC206238
0.8938	High Similarity	NPC89474
0.8931	High Similarity	NPC171010
0.8931	High Similarity	NPC202157
0.8929	High Similarity	NPC82217
0.8929	High Similarity	NPC233956
0.8929	High Similarity	NPC216842
0.8929	High Similarity	NPC476640
0.8922	High Similarity	NPC120220
0.8922	High Similarity	NPC131866
0.8917	High Similarity	NPC207729
0.8917	High Similarity	NPC17816
0.8916	High Similarity	NPC470704
0.8902	High Similarity	NPC272722
0.8895	High Similarity	NPC71260
0.8889	High Similarity	NPC47883
0.8889	High Similarity	NPC262286
0.8889	High Similarity	NPC210084
0.8889	High Similarity	NPC99597
0.8889	High Similarity	NPC469584
0.8889	High Similarity	NPC36852
0.8889	High Similarity	NPC241904
0.8889	High Similarity	NPC300727
0.8882	High Similarity	NPC2928
0.8882	High Similarity	NPC20541
0.8876	High Similarity	NPC287243
0.8876	High Similarity	NPC236327
0.8876	High Similarity	NPC290304
0.8875	High Similarity	NPC180234
0.8875	High Similarity	NPC199100
0.8875	High Similarity	NPC120537
0.8875	High Similarity	NPC161277
0.8875	High Similarity	NPC39007
0.8869	High Similarity	NPC158226
0.8869	High Similarity	NPC472584
0.8869	High Similarity	NPC247964
0.8868	High Similarity	NPC179183
0.8868	High Similarity	NPC184136
0.8862	High Similarity	NPC247136
0.8861	High Similarity	NPC276930
0.8855	High Similarity	NPC29160
0.8848	High Similarity	NPC474350
0.8848	High Similarity	NPC475985
0.8848	High Similarity	NPC300984
0.8844	High Similarity	NPC304322
0.8841	High Similarity	NPC472275
0.8841	High Similarity	NPC303565
0.8841	High Similarity	NPC162668
0.8834	High Similarity	NPC172770
0.8834	High Similarity	NPC185258
0.8834	High Similarity	NPC476242
0.8834	High Similarity	NPC329091
0.8827	High Similarity	NPC142339
0.8827	High Similarity	NPC235165
0.8827	High Similarity	NPC255106
0.8827	High Similarity	NPC472461
0.8827	High Similarity	NPC274730
0.8827	High Similarity	NPC472916
0.8827	High Similarity	NPC138243
0.8824	High Similarity	NPC49667
0.8824	High Similarity	NPC8127
0.8817	High Similarity	NPC117450
0.8812	High Similarity	NPC204515
0.8812	High Similarity	NPC117579
0.8812	High Similarity	NPC58668
0.8812	High Similarity	NPC251110
0.8812	High Similarity	NPC115324
0.8812	High Similarity	NPC149614
0.8812	High Similarity	NPC106372
0.881	High Similarity	NPC476641
0.881	High Similarity	NPC28042
0.881	High Similarity	NPC281835
0.8802	High Similarity	NPC234331
0.8802	High Similarity	NPC320789
0.88	High Similarity	NPC295436
0.8795	High Similarity	NPC38914
0.8795	High Similarity	NPC473286
0.8795	High Similarity	NPC326520
0.8793	High Similarity	NPC73929
0.8793	High Similarity	NPC139683
0.8793	High Similarity	NPC47905
0.8788	High Similarity	NPC81679
0.8788	High Similarity	NPC469575
0.8786	High Similarity	NPC154527
0.878	High Similarity	NPC228785
0.878	High Similarity	NPC14353
0.878	High Similarity	NPC200594
0.878	High Similarity	NPC56085
0.8773	High Similarity	NPC472914
0.8773	High Similarity	NPC299520
0.8773	High Similarity	NPC129684
0.8773	High Similarity	NPC474208
0.8773	High Similarity	NPC96167
0.8773	High Similarity	NPC472911
0.8773	High Similarity	NPC156057
0.8773	High Similarity	NPC79053
0.8773	High Similarity	NPC48208
0.8773	High Similarity	NPC472913
0.8773	High Similarity	NPC475267
0.8773	High Similarity	NPC78225
0.8773	High Similarity	NPC236796
0.8773	High Similarity	NPC181960
0.8773	High Similarity	NPC245758
0.8773	High Similarity	NPC222814
0.8773	High Similarity	NPC472910
0.8773	High Similarity	NPC162869
0.8773	High Similarity	NPC474836
0.8765	High Similarity	NPC20830
0.8765	High Similarity	NPC208197
0.8765	High Similarity	NPC256612
0.8758	High Similarity	NPC241498
0.8758	High Similarity	NPC188203
0.8758	High Similarity	NPC275722
0.8758	High Similarity	NPC256283
0.8758	High Similarity	NPC162313
0.8758	High Similarity	NPC275836
0.8758	High Similarity	NPC83508
0.8758	High Similarity	NPC57030
0.8758	High Similarity	NPC207624
0.8758	High Similarity	NPC120163
0.8758	High Similarity	NPC5871
0.8758	High Similarity	NPC198826
0.8758	High Similarity	NPC212678
0.8758	High Similarity	NPC25270
0.8758	High Similarity	NPC100887
0.8758	High Similarity	NPC156222
0.8758	High Similarity	NPC239128
0.8758	High Similarity	NPC301323
0.8758	High Similarity	NPC222830
0.8758	High Similarity	NPC187498
0.8758	High Similarity	NPC131624
0.8758	High Similarity	NPC71334
0.8758	High Similarity	NPC67654
0.8758	High Similarity	NPC289968
0.8758	High Similarity	NPC293183
0.8757	High Similarity	NPC307286
0.8757	High Similarity	NPC475964
0.875	High Similarity	NPC29231

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC86477 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	315
0.1-0.2	914
0.2-0.3	1705
0.3-0.4	2590
0.4-0.5	1990
0.5-0.6	1098
0.6-0.7	385
0.7-0.8	127
0.8-0.85	32
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8704	High Similarity	NPD2801	Approved
0.8659	High Similarity	NPD3749	Approved
0.8642	High Similarity	NPD1934	Approved
0.8598	High Similarity	NPD4868	Clinical (unspecified phase)
0.8589	High Similarity	NPD2393	Clinical (unspecified phase)
0.8491	Intermediate Similarity	NPD1511	Approved
0.8485	Intermediate Similarity	NPD3882	Suspended
0.8476	Intermediate Similarity	NPD1465	Phase 2
0.8385	Intermediate Similarity	NPD1512	Approved
0.8363	Intermediate Similarity	NPD3818	Discontinued
0.8343	Intermediate Similarity	NPD6232	Discontinued
0.8333	Intermediate Similarity	NPD5494	Approved
0.8314	Intermediate Similarity	NPD5844	Phase 1
0.8304	Intermediate Similarity	NPD7473	Discontinued
0.8294	Intermediate Similarity	NPD3926	Phase 2
0.8246	Intermediate Similarity	NPD6166	Phase 2
0.8246	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8246	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8229	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8228	Intermediate Similarity	NPD2344	Approved
0.8204	Intermediate Similarity	NPD3817	Phase 2
0.8171	Intermediate Similarity	NPD6559	Discontinued
0.8166	Intermediate Similarity	NPD919	Approved
0.8144	Intermediate Similarity	NPD7819	Suspended
0.8125	Intermediate Similarity	NPD1243	Approved
0.8114	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD920	Approved
0.8107	Intermediate Similarity	NPD7075	Discontinued
0.807	Intermediate Similarity	NPD1247	Approved
0.8063	Intermediate Similarity	NPD1549	Phase 2
0.8057	Intermediate Similarity	NPD7074	Phase 3
0.8036	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD2309	Approved
0.8024	Intermediate Similarity	NPD7411	Suspended
0.8	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7054	Approved
0.8	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD7472	Approved
0.795	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD6799	Approved
0.7911	Intermediate Similarity	NPD230	Phase 1
0.791	Intermediate Similarity	NPD6797	Phase 2
0.7901	Intermediate Similarity	NPD2800	Approved
0.7895	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD5402	Approved
0.7879	Intermediate Similarity	NPD2532	Approved
0.7879	Intermediate Similarity	NPD2534	Approved
0.7879	Intermediate Similarity	NPD2533	Approved
0.7875	Intermediate Similarity	NPD1510	Phase 2
0.7866	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD7251	Discontinued
0.7861	Intermediate Similarity	NPD6959	Discontinued
0.7857	Intermediate Similarity	NPD4380	Phase 2
0.7857	Intermediate Similarity	NPD6599	Discontinued
0.7853	Intermediate Similarity	NPD3750	Approved
0.7848	Intermediate Similarity	NPD943	Approved
0.7848	Intermediate Similarity	NPD1240	Approved
0.7836	Intermediate Similarity	NPD7768	Phase 2
0.7826	Intermediate Similarity	NPD2935	Discontinued
0.7798	Intermediate Similarity	NPD3226	Approved
0.7784	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD6801	Discontinued
0.776	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD1607	Approved
0.7722	Intermediate Similarity	NPD7808	Phase 3
0.7716	Intermediate Similarity	NPD2796	Approved
0.7688	Intermediate Similarity	NPD447	Suspended
0.7663	Intermediate Similarity	NPD4287	Approved
0.7607	Intermediate Similarity	NPD1551	Phase 2
0.7576	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD2346	Discontinued
0.7561	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD7199	Phase 2
0.7554	Intermediate Similarity	NPD8434	Phase 2
0.7546	Intermediate Similarity	NPD3748	Approved
0.7543	Intermediate Similarity	NPD6234	Discontinued
0.7542	Intermediate Similarity	NPD3751	Discontinued
0.7532	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD5403	Approved
0.7471	Intermediate Similarity	NPD2296	Approved
0.7456	Intermediate Similarity	NPD5401	Approved
0.7439	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD2799	Discontinued
0.7427	Intermediate Similarity	NPD1653	Approved
0.7425	Intermediate Similarity	NPD4628	Phase 3
0.7425	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD5953	Discontinued
0.7416	Intermediate Similarity	NPD5711	Approved
0.7416	Intermediate Similarity	NPD5710	Approved
0.7407	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD1613	Approved
0.7405	Intermediate Similarity	NPD1203	Approved
0.7391	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD2313	Discontinued
0.7362	Intermediate Similarity	NPD1933	Approved
0.7356	Intermediate Similarity	NPD37	Approved
0.7353	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7228	Approved
0.733	Intermediate Similarity	NPD4967	Phase 2
0.733	Intermediate Similarity	NPD4966	Approved
0.733	Intermediate Similarity	NPD4965	Approved
0.7325	Intermediate Similarity	NPD9269	Phase 2
0.7318	Intermediate Similarity	NPD7229	Phase 3
0.7318	Intermediate Similarity	NPD6808	Phase 2
0.7308	Intermediate Similarity	NPD7286	Phase 2
0.7289	Intermediate Similarity	NPD6100	Approved
0.7289	Intermediate Similarity	NPD6099	Approved
0.7284	Intermediate Similarity	NPD3764	Approved
0.7278	Intermediate Similarity	NPD6190	Approved
0.7273	Intermediate Similarity	NPD8151	Discontinued
0.7256	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1471	Phase 3
0.7222	Intermediate Similarity	NPD3787	Discontinued
0.7215	Intermediate Similarity	NPD9717	Approved
0.7204	Intermediate Similarity	NPD8313	Approved
0.7204	Intermediate Similarity	NPD8312	Approved
0.7193	Intermediate Similarity	NPD7390	Discontinued
0.7189	Intermediate Similarity	NPD7685	Pre-registration
0.7178	Intermediate Similarity	NPD3268	Approved
0.716	Intermediate Similarity	NPD6832	Phase 2
0.7159	Intermediate Similarity	NPD6280	Approved
0.7159	Intermediate Similarity	NPD6279	Approved
0.7151	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD4308	Phase 3
0.7114	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD7783	Phase 2
0.7108	Intermediate Similarity	NPD6651	Approved
0.7107	Intermediate Similarity	NPD1608	Approved
0.7107	Intermediate Similarity	NPD7435	Discontinued
0.7088	Intermediate Similarity	NPD5242	Approved
0.7086	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2797	Approved
0.7073	Intermediate Similarity	NPD411	Approved
0.707	Intermediate Similarity	NPD9268	Approved
0.7059	Intermediate Similarity	NPD7549	Discontinued
0.7056	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD4908	Phase 1
0.7052	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD422	Phase 1
0.7041	Intermediate Similarity	NPD6777	Approved
0.7041	Intermediate Similarity	NPD6776	Approved
0.7041	Intermediate Similarity	NPD6780	Approved
0.7041	Intermediate Similarity	NPD6778	Approved
0.7041	Intermediate Similarity	NPD6781	Approved
0.7041	Intermediate Similarity	NPD6782	Approved
0.7041	Intermediate Similarity	NPD6779	Approved
0.7024	Intermediate Similarity	NPD7033	Discontinued
0.7012	Intermediate Similarity	NPD3027	Phase 3
0.7	Intermediate Similarity	NPD8150	Discontinued
0.6994	Remote Similarity	NPD9494	Approved
0.6983	Remote Similarity	NPD4288	Approved
0.6983	Remote Similarity	NPD5353	Approved
0.6982	Remote Similarity	NPD5406	Approved
0.6982	Remote Similarity	NPD5404	Approved
0.6982	Remote Similarity	NPD5405	Approved
0.6982	Remote Similarity	NPD5408	Approved
0.6975	Remote Similarity	NPD3266	Approved
0.6975	Remote Similarity	NPD3267	Approved
0.6974	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.697	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD2403	Approved
0.6937	Remote Similarity	NPD1610	Phase 2
0.6937	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD2798	Approved
0.6928	Remote Similarity	NPD6233	Phase 2
0.6918	Remote Similarity	NPD17	Approved
0.6915	Remote Similarity	NPD7240	Approved
0.6914	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD3225	Approved
0.691	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD6971	Discontinued
0.69	Remote Similarity	NPD7871	Phase 2
0.69	Remote Similarity	NPD7870	Phase 2
0.6897	Remote Similarity	NPD7874	Approved
0.6897	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.689	Remote Similarity	NPD2861	Phase 2
0.6886	Remote Similarity	NPD4307	Phase 2
0.6872	Remote Similarity	NPD6844	Discontinued
0.6871	Remote Similarity	NPD1470	Approved
0.6867	Remote Similarity	NPD6798	Discontinued
0.6867	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.686	Remote Similarity	NPD2654	Approved
0.685	Remote Similarity	NPD7696	Phase 3
0.685	Remote Similarity	NPD7698	Approved

Structure

CID86477 OpenBabel06191715422D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.5844 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 0.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -2.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -1.4456 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 21 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281813
ChEMBL	CHEMBL97453
ZINC

Physicochemical Properties

Molecular Weight:	314.04
ALogP:	-1.6779
MLogP:	2.45
XLogP:	0.974
# Rotatable Bonds:	5
Polar Surface Area:	109.36
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	23

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs