NPASS Natural Product

Natural Product: NPC97566

Natural Product ID:	NPC97566
Common Name:	Cespitularin B
IUPAC Name:
Synonyms:
Molecular Formula:	C20H28O
Standard InCHIKey:	MHENRDVDYDHIBZ-SXKJYUOZSA-N
Standard InCHI:	InChI=1S/C20H28O/c1-14-6-5-7-15(2)12-18-19-16(13-21-18)9-11-17(10-8-14)20(19,3)4/h7,13,17H,1,5-6,8-12H2,2-4H3/b15-7+/t17-/m1/s1
Canonical SMILES:	C=C1CC/C=C(C)/Cc2c3C([C@H](CC1)CCc3co2)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO24805	Thorecta reticulata	Species	Thorectidae	Eukaryota	UNPD*
NPO24435	Beschorneria bracteata	Species	Asparagaceae	Eukaryota	UNPD*
NPO5278	Acacia cyperophylla	Species	Fabaceae	Eukaryota	UNPD*
NPO19210	Quercus lusitanica	Species	Fagaceae	Eukaryota	UNPD*
NPO25655	Pseudocyphellaria granulata	Species	Lobariaceae	Eukaryota	UNPD*
NPO25343	Tanacetum microphyllum	Species	Asteraceae	Eukaryota	UNPD*
NPO23999	Rhipidothuria racowitzai	NA	NA	NA	UNPD*
NPO25314	Usnea ceratina	Species	Parmeliaceae	Eukaryota	UNPD*
NPO25452	Crucigenia apiculata	Species	Scenedesmaceae	Eukaryota	UNPD*
NPO24616	Ottonia vahlii	NA	NA	NA	UNPD*
NPO25606	Aster patagonicus	Species	Asteraceae	Eukaryota	UNPD*
NPO5543	Persicaria tomentosa	Species	Polygonaceae	Eukaryota	UNPD*
NPO3706	Hedypnois rhagadioloides	Species	Asteraceae	Eukaryota	UNPD*
NPO28702	Cyclolepis genistoides	Species	Asteraceae	Eukaryota	UNPD*
NPO23333	Michelia excelsa	Species	Magnoliaceae	Eukaryota	UNPD*
NPO25427	Solanum vespertilio	Species	Solanaceae	Eukaryota	UNPD*
NPO24482	Phyllanthus oxyphyllus	Species	Phyllanthaceae	Eukaryota	UNPD*
NPO25516	Dahlia sherffii	Species	Asteraceae	Eukaryota	UNPD*
NPO2404	Heterophragma quadriloculare	Species	Bignoniaceae	Eukaryota	UNPD*
NPO24310	Cespitularia hypotentaculata	Species	Xeniidae	Eukaryota	PMID[12398538]
NPO25631	Picris kamtschatica	Species	Asteraceae	Eukaryota	UNPD*
NPO22004	Cystodytes solitus	Species	Polycitoridae	Eukaryota	UNPD*
NPO20428	Debregeasia salicifolia	Species	Urticaceae	Eukaryota	UNPD*
NPO25485	Agathosma lanceolata	Species	Rutaceae	Eukaryota	UNPD*
NPO25548	Balanophora indica	Species	Balanophoraceae	Eukaryota	UNPD*
NPO11177	Noctiluca scintillans	Species	Noctilucaceae	Eukaryota	UNPD*
NPO6639	Flagelloscypha pilatii	Species	Tricholomataceae	Eukaryota	UNPD*
NPO24310	Cespitularia hypotentaculata	Species	Xeniidae	Eukaryota	UNPD*
NPO25205	Thymus borgiae	Species	Lamiaceae	Eukaryota	UNPD*
NPO25061	Lactarius glyciosmus	Species	Russulaceae	Eukaryota	UNPD*
NPO25684	Fagus dombeyi	Species	Fagaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	=	3.23	ug/ml	12398538
NPT81	Cell Line	A549	Homo sapiens	ED50	=	7.96	ug/ml	12398538
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	9.25	ug/ml	12398538

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 NPC97566 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	230
0.1-0.2	1166
0.2-0.3	1971
0.3-0.4	5065
0.4-0.5	9024
0.5-0.6	6492
0.6-0.7	6196
0.7-0.8	637
0.8-0.85	81
0.85-0.9	19
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9417	High Similarity	NPC329707
0.9407	High Similarity	NPC178382
0.9217	High Similarity	NPC79202
0.9217	High Similarity	NPC59035
0.918	High Similarity	NPC59502
0.9167	High Similarity	NPC471074
0.9167	High Similarity	NPC473885
0.904	High Similarity	NPC293253
0.8974	High Similarity	NPC212918
0.887	High Similarity	NPC22678
0.8803	High Similarity	NPC150895
0.876	High Similarity	NPC307401
0.8661	High Similarity	NPC473982
0.8655	High Similarity	NPC227660
0.8644	High Similarity	NPC205523
0.8626	High Similarity	NPC202260
0.8618	High Similarity	NPC118853
0.8607	High Similarity	NPC36255
0.8583	High Similarity	NPC243704
0.8583	High Similarity	NPC87466
0.856	High Similarity	NPC246392
0.856	High Similarity	NPC290955
0.855	High Similarity	NPC177262
0.8537	High Similarity	NPC272899
0.8537	High Similarity	NPC16922
0.85	High Similarity	NPC217180
0.85	High Similarity	NPC312525
0.8492	Intermediate Similarity	NPC26532
0.848	Intermediate Similarity	NPC23086
0.8468	Intermediate Similarity	NPC83115
0.8468	Intermediate Similarity	NPC130275
0.8462	Intermediate Similarity	NPC324117
0.8462	Intermediate Similarity	NPC209858
0.8433	Intermediate Similarity	NPC263337
0.8425	Intermediate Similarity	NPC208389
0.8421	Intermediate Similarity	NPC148374
0.84	Intermediate Similarity	NPC230979
0.84	Intermediate Similarity	NPC179354
0.84	Intermediate Similarity	NPC303010
0.8361	Intermediate Similarity	NPC137710
0.8346	Intermediate Similarity	NPC477966
0.8346	Intermediate Similarity	NPC477040
0.8346	Intermediate Similarity	NPC477123
0.8346	Intermediate Similarity	NPC476917
0.8346	Intermediate Similarity	NPC112706
0.8346	Intermediate Similarity	NPC327527
0.8346	Intermediate Similarity	NPC207294
0.8346	Intermediate Similarity	NPC279877
0.8333	Intermediate Similarity	NPC138139
0.8333	Intermediate Similarity	NPC46536
0.8333	Intermediate Similarity	NPC170604
0.8333	Intermediate Similarity	NPC74612
0.8333	Intermediate Similarity	NPC215109
0.8308	Intermediate Similarity	NPC471006
0.8306	Intermediate Similarity	NPC317217
0.8306	Intermediate Similarity	NPC477967
0.8295	Intermediate Similarity	NPC61788
0.8281	Intermediate Similarity	NPC198904
0.8271	Intermediate Similarity	NPC472376
0.8268	Intermediate Similarity	NPC83178
0.8248	Intermediate Similarity	NPC56731
0.8231	Intermediate Similarity	NPC471995
0.8217	Intermediate Similarity	NPC476925
0.8209	Intermediate Similarity	NPC233707
0.8203	Intermediate Similarity	NPC477039
0.8188	Intermediate Similarity	NPC62799
0.8182	Intermediate Similarity	NPC158525
0.8175	Intermediate Similarity	NPC84479
0.8175	Intermediate Similarity	NPC477965
0.8175	Intermediate Similarity	NPC477038
0.8175	Intermediate Similarity	NPC65735
0.8175	Intermediate Similarity	NPC188377
0.8168	Intermediate Similarity	NPC470740
0.8168	Intermediate Similarity	NPC218838
0.8154	Intermediate Similarity	NPC477645
0.8154	Intermediate Similarity	NPC298190
0.8151	Intermediate Similarity	NPC277525
0.8148	Intermediate Similarity	NPC473983
0.8148	Intermediate Similarity	NPC201370
0.814	Intermediate Similarity	NPC223063
0.814	Intermediate Similarity	NPC120836
0.813	Intermediate Similarity	NPC206007
0.8129	Intermediate Similarity	NPC71821
0.812	Intermediate Similarity	NPC46896
0.812	Intermediate Similarity	NPC146872
0.8116	Intermediate Similarity	NPC245522
0.8116	Intermediate Similarity	NPC114513
0.8116	Intermediate Similarity	NPC290038
0.8102	Intermediate Similarity	NPC64568
0.8102	Intermediate Similarity	NPC205071
0.8092	Intermediate Similarity	NPC471817
0.8071	Intermediate Similarity	NPC19747
0.8071	Intermediate Similarity	NPC93666
0.8058	Intermediate Similarity	NPC233763
0.8058	Intermediate Similarity	NPC478166
0.8047	Intermediate Similarity	NPC83301
0.8047	Intermediate Similarity	NPC470858
0.8045	Intermediate Similarity	NPC476947
0.8045	Intermediate Similarity	NPC265793
0.8034	Intermediate Similarity	NPC42471
0.8033	Intermediate Similarity	NPC28054
0.8031	Intermediate Similarity	NPC243269
0.8015	Intermediate Similarity	NPC89133
0.8015	Intermediate Similarity	NPC18904
0.8014	Intermediate Similarity	NPC211625
0.8	Intermediate Similarity	NPC224418
0.8	Intermediate Similarity	NPC281398
0.8	Intermediate Similarity	NPC476943
0.7984	Intermediate Similarity	NPC184391
0.7984	Intermediate Similarity	NPC141059
0.797	Intermediate Similarity	NPC106247
0.7969	Intermediate Similarity	NPC290193
0.7969	Intermediate Similarity	NPC300098
0.7958	Intermediate Similarity	NPC228842
0.7958	Intermediate Similarity	NPC212257
0.7955	Intermediate Similarity	NPC279596
0.7939	Intermediate Similarity	NPC45947
0.7929	Intermediate Similarity	NPC97904
0.7926	Intermediate Similarity	NPC64157
0.7926	Intermediate Similarity	NPC42400
0.7926	Intermediate Similarity	NPC310830
0.7926	Intermediate Similarity	NPC278832
0.792	Intermediate Similarity	NPC473969
0.7914	Intermediate Similarity	NPC158871
0.791	Intermediate Similarity	NPC92941
0.7907	Intermediate Similarity	NPC216810
0.7891	Intermediate Similarity	NPC11799
0.7891	Intermediate Similarity	NPC141252
0.7887	Intermediate Similarity	NPC95526
0.7883	Intermediate Similarity	NPC473681
0.7883	Intermediate Similarity	NPC56197
0.7883	Intermediate Similarity	NPC218204
0.7883	Intermediate Similarity	NPC61157
0.7879	Intermediate Similarity	NPC475092
0.7868	Intermediate Similarity	NPC236532
0.7868	Intermediate Similarity	NPC471996
0.7868	Intermediate Similarity	NPC220094
0.7863	Intermediate Similarity	NPC50583
0.7857	Intermediate Similarity	NPC246214
0.7852	Intermediate Similarity	NPC214572
0.7847	Intermediate Similarity	NPC121615
0.7847	Intermediate Similarity	NPC294511
0.784	Intermediate Similarity	NPC21831
0.784	Intermediate Similarity	NPC187547
0.7836	Intermediate Similarity	NPC471998
0.7832	Intermediate Similarity	NPC472298
0.7823	Intermediate Similarity	NPC45536
0.782	Intermediate Similarity	NPC470977
0.782	Intermediate Similarity	NPC470976
0.782	Intermediate Similarity	NPC196979
0.781	Intermediate Similarity	NPC474722
0.781	Intermediate Similarity	NPC90953
0.7795	Intermediate Similarity	NPC115859
0.7794	Intermediate Similarity	NPC473268
0.7794	Intermediate Similarity	NPC310043
0.7794	Intermediate Similarity	NPC4764
0.7794	Intermediate Similarity	NPC470742
0.7793	Intermediate Similarity	NPC114880
0.7793	Intermediate Similarity	NPC471863
0.7786	Intermediate Similarity	NPC117674
0.7778	Intermediate Similarity	NPC144010
0.7778	Intermediate Similarity	NPC472787
0.777	Intermediate Similarity	NPC473152
0.777	Intermediate Similarity	NPC52412
0.776	Intermediate Similarity	NPC131801
0.776	Intermediate Similarity	NPC144745
0.776	Intermediate Similarity	NPC208906
0.7754	Intermediate Similarity	NPC67003
0.7754	Intermediate Similarity	NPC90296
0.7744	Intermediate Similarity	NPC282230
0.7744	Intermediate Similarity	NPC136340
0.7744	Intermediate Similarity	NPC183348
0.774	Intermediate Similarity	NPC75310
0.774	Intermediate Similarity	NPC25351
0.7737	Intermediate Similarity	NPC130976
0.773	Intermediate Similarity	NPC93241
0.773	Intermediate Similarity	NPC27798
0.7724	Intermediate Similarity	NPC145830
0.7724	Intermediate Similarity	NPC475777
0.7717	Intermediate Similarity	NPC238861
0.7717	Intermediate Similarity	NPC77000
0.7714	Intermediate Similarity	NPC243577
0.7714	Intermediate Similarity	NPC267632
0.771	Intermediate Similarity	NPC95567
0.771	Intermediate Similarity	NPC319140
0.7704	Intermediate Similarity	NPC200718
0.7698	Intermediate Similarity	NPC293424
0.7698	Intermediate Similarity	NPC205765
0.7687	Intermediate Similarity	NPC239134
0.7687	Intermediate Similarity	NPC104736
0.7687	Intermediate Similarity	NPC41880
0.7687	Intermediate Similarity	NPC164295
0.7687	Intermediate Similarity	NPC15083
0.768	Intermediate Similarity	NPC476014
0.768	Intermediate Similarity	NPC476031
0.7671	Intermediate Similarity	NPC44606
0.7669	Intermediate Similarity	NPC66246
0.7669	Intermediate Similarity	NPC170546
0.7661	Intermediate Similarity	NPC252004
0.766	Intermediate Similarity	NPC142113

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97566 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	248
0.1-0.2	988
0.2-0.3	1263
0.3-0.4	2533
0.4-0.5	2380
0.5-0.6	1326
0.6-0.7	391
0.7-0.8	32
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7941	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD3972	Approved
0.7581	Intermediate Similarity	NPD1241	Discontinued
0.7557	Intermediate Similarity	NPD1876	Approved
0.745	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD1471	Phase 3
0.7426	Intermediate Similarity	NPD8032	Phase 2
0.7379	Intermediate Similarity	NPD6273	Approved
0.7339	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD1651	Approved
0.7231	Intermediate Similarity	NPD5585	Approved
0.719	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD2798	Approved
0.7183	Intermediate Similarity	NPD2344	Approved
0.7163	Intermediate Similarity	NPD2799	Discontinued
0.7153	Intermediate Similarity	NPD4628	Phase 3
0.7099	Intermediate Similarity	NPD5691	Approved
0.709	Intermediate Similarity	NPD5327	Phase 3
0.708	Intermediate Similarity	NPD6832	Phase 2
0.7068	Intermediate Similarity	NPD1281	Approved
0.7063	Intermediate Similarity	NPD2346	Discontinued
0.7055	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD17	Approved
0.7039	Intermediate Similarity	NPD5760	Phase 2
0.7039	Intermediate Similarity	NPD5761	Phase 2
0.7034	Intermediate Similarity	NPD7003	Approved
0.7008	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3140	Approved
0.7	Intermediate Similarity	NPD3142	Approved
0.7	Intermediate Similarity	NPD2979	Phase 3
0.6993	Remote Similarity	NPD2796	Approved
0.6992	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD2309	Approved
0.6985	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD3266	Approved
0.6985	Remote Similarity	NPD2797	Approved
0.6985	Remote Similarity	NPD3267	Approved
0.698	Remote Similarity	NPD3873	Phase 3
0.698	Remote Similarity	NPD3869	Phase 3
0.698	Remote Similarity	NPD920	Approved
0.6978	Remote Similarity	NPD2313	Discontinued
0.6966	Remote Similarity	NPD1243	Approved
0.6966	Remote Similarity	NPD2800	Approved
0.6963	Remote Similarity	NPD4359	Approved
0.6959	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7157	Approved
0.6917	Remote Similarity	NPD1778	Approved
0.6914	Remote Similarity	NPD6765	Approved
0.6914	Remote Similarity	NPD6764	Approved
0.6912	Remote Similarity	NPD1283	Approved
0.6906	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD2182	Approved
0.6889	Remote Similarity	NPD1608	Approved
0.688	Remote Similarity	NPD3134	Approved
0.6879	Remote Similarity	NPD4140	Approved
0.6879	Remote Similarity	NPD4307	Phase 2
0.6875	Remote Similarity	NPD6100	Approved
0.6875	Remote Similarity	NPD6099	Approved
0.6863	Remote Similarity	NPD6279	Approved
0.6863	Remote Similarity	NPD6280	Approved
0.6857	Remote Similarity	NPD3268	Approved
0.6849	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD2532	Approved
0.6846	Remote Similarity	NPD2534	Approved
0.6846	Remote Similarity	NPD2533	Approved
0.6831	Remote Similarity	NPD6355	Discontinued
0.6828	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD6005	Phase 3
0.6828	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD6002	Phase 3
0.6828	Remote Similarity	NPD6004	Phase 3
0.6812	Remote Similarity	NPD1019	Discontinued
0.6807	Remote Similarity	NPD8434	Phase 2
0.6806	Remote Similarity	NPD3748	Approved
0.6803	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD4110	Phase 3
0.6791	Remote Similarity	NPD4626	Approved
0.6776	Remote Similarity	NPD7458	Discontinued
0.6776	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD2684	Approved
0.6767	Remote Similarity	NPD1894	Discontinued
0.6765	Remote Similarity	NPD9717	Approved
0.6759	Remote Similarity	NPD2531	Phase 2
0.6759	Remote Similarity	NPD4476	Approved
0.6759	Remote Similarity	NPD2438	Suspended
0.6759	Remote Similarity	NPD4477	Approved
0.6747	Remote Similarity	NPD6785	Approved
0.6747	Remote Similarity	NPD6784	Approved
0.6741	Remote Similarity	NPD3496	Discontinued
0.6738	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD6599	Discontinued
0.6731	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD3024	Approved
0.6716	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD3025	Approved
0.6713	Remote Similarity	NPD4618	Approved
0.6713	Remote Similarity	NPD4622	Approved
0.6713	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD5647	Approved
0.6691	Remote Similarity	NPD6287	Discontinued
0.669	Remote Similarity	NPD4308	Phase 3
0.669	Remote Similarity	NPD4870	Approved
0.6667	Remote Similarity	NPD2932	Approved
0.6667	Remote Similarity	NPD3019	Approved
0.6667	Remote Similarity	NPD6696	Suspended
0.6646	Remote Similarity	NPD919	Approved
0.6644	Remote Similarity	NPD1551	Phase 2
0.6644	Remote Similarity	NPD3887	Approved
0.6643	Remote Similarity	NPD9494	Approved
0.6623	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD7028	Phase 2
0.6623	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD5688	Approved
0.6621	Remote Similarity	NPD5689	Approved
0.6618	Remote Similarity	NPD3023	Approved
0.6618	Remote Similarity	NPD3026	Approved
0.6604	Remote Similarity	NPD5494	Approved
0.6603	Remote Similarity	NPD7819	Suspended
0.6597	Remote Similarity	NPD5735	Approved
0.6593	Remote Similarity	NPD3444	Approved
0.6593	Remote Similarity	NPD3445	Approved
0.6593	Remote Similarity	NPD3443	Approved
0.6587	Remote Similarity	NPD164	Approved
0.6577	Remote Similarity	NPD3750	Approved
0.6567	Remote Similarity	NPD7644	Approved
0.6565	Remote Similarity	NPD7843	Approved
0.6565	Remote Similarity	NPD5535	Approved
0.6564	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD1247	Approved
0.6562	Remote Similarity	NPD1358	Approved
0.6561	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD2651	Approved
0.6558	Remote Similarity	NPD2649	Approved
0.6558	Remote Similarity	NPD3226	Approved
0.6554	Remote Similarity	NPD2897	Discontinued
0.6554	Remote Similarity	NPD4534	Discontinued
0.6552	Remote Similarity	NPD6353	Approved
0.6552	Remote Similarity	NPD6651	Approved
0.6549	Remote Similarity	NPD7008	Discontinued
0.6533	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD1238	Approved
0.6531	Remote Similarity	NPD2935	Discontinued
0.6525	Remote Similarity	NPD2237	Approved
0.6524	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD6808	Phase 2
0.6519	Remote Similarity	NPD9545	Approved
0.6513	Remote Similarity	NPD4662	Approved
0.6513	Remote Similarity	NPD4661	Approved
0.6506	Remote Similarity	NPD6559	Discontinued
0.6503	Remote Similarity	NPD6798	Discontinued
0.6503	Remote Similarity	NPD3764	Approved
0.6503	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD411	Approved
0.65	Remote Similarity	NPD1203	Approved
0.65	Remote Similarity	NPD6362	Approved
0.6486	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD2353	Approved
0.6483	Remote Similarity	NPD1933	Approved
0.6479	Remote Similarity	NPD2614	Approved
0.6467	Remote Similarity	NPD8166	Discontinued
0.6466	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD5951	Approved
0.6462	Remote Similarity	NPD2067	Discontinued
0.646	Remote Similarity	NPD8127	Discontinued
0.6458	Remote Similarity	NPD6663	Approved
0.6456	Remote Similarity	NPD2296	Approved
0.6454	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD4624	Approved
0.6449	Remote Similarity	NPD1611	Approved
0.6447	Remote Similarity	NPD6799	Approved
0.6444	Remote Similarity	NPD9092	Discovery
0.6444	Remote Similarity	NPD5536	Phase 2
0.6443	Remote Similarity	NPD2424	Discontinued
0.6443	Remote Similarity	NPD5958	Discontinued
0.6443	Remote Similarity	NPD1549	Phase 2
0.6443	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD7094	Approved
0.6439	Remote Similarity	NPD6858	Approved
0.6438	Remote Similarity	NPD6653	Approved
0.6438	Remote Similarity	NPD1607	Approved
0.6434	Remote Similarity	NPD7095	Approved
0.6433	Remote Similarity	NPD7577	Discontinued
0.6429	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.642	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6418	Remote Similarity	NPD2557	Approved
0.6414	Remote Similarity	NPD1240	Approved
0.6414	Remote Similarity	NPD4060	Phase 1
0.6408	Remote Similarity	NPD5736	Approved
0.6408	Remote Similarity	NPD1712	Approved
0.6407	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD9697	Approved
0.6405	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.64	Remote Similarity	NPD2654	Approved
0.6398	Remote Similarity	NPD710	Clinical (unspecified phase)

Structure

CID97566 OpenBabel06191715432D 21 23 0 0 1 0 0 0 0 0999 V2000 1.6842 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -1.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -1.0304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4390 0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -0.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 16 19 1 0 0 0 0 17 10 1 6 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21776604
ChEMBL	CHEMBL489550
ZINC

Physicochemical Properties

Molecular Weight:	284.21
ALogP:	3.1553
MLogP:	3.55
XLogP:	6.159
# Rotatable Bonds:	3
Polar Surface Area:	13.14
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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