NPASS Natural Product

Natural Product: NPC317217

Natural Product ID:	NPC317217
Common Name:	Halisulfate 2
IUPAC Name:	sodium;[(E)-2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] sulfate
Synonyms:	Halisulfate 2
Molecular Formula:	C25H40O5S.Na
Standard InCHIKey:	AWFRDBFYOVFNAL-XZBXZNDTSA-M
Standard InCHI:	InChI=1S/C25H40O5S.Na/c1-20(14-16-25(4)21(2)9-6-10-22(25)3)8-5-11-23(19-30-31(26,27)28)12-7-13-24-15-17-29-18-24;/h8-9,15,17-18,22-23H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28);/q;+1/p-1/b20-8+;/t22-,23?,25-;/m1./s1
Canonical SMILES:	C/C(=CCCC(COS(=O)(=O)[O-])CCCc1cocc1)/CC[C@@]1(C)[C@H](C)CCC=C1C.[Na+]
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30318	Coscinoderma	Genus	Spongiidae	Eukaryota				PMID[21827183]

Biological Activity

Activity Type	# Activity
IC50	3
MIC	10
Others	1

Activity Type	# Activity
Cell Line	1
Individual Protein	2
Organism	10
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	LC50	>	200000	nM	21827183
NPT1821	Individual Protein	Sortase	Staphylococcus aureus	IC50	>	200000	nM	21827183
NPT1087	Individual Protein	Isocitrate lyase	Candida albicans	IC50	=	24000	nM	21827183
NPT2890	Protein Complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	5000	nM	21827183
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	21827183
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	6.25	ug/ml	21827183
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	100	ug/ml	21827183
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	>	100	ug/ml	21827183
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	=	25	ug/ml	21827183
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	21827183
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	>	100	ug/ml	21827183
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	>	100	ug/ml	21827183
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	>	100	ug/ml	21827183
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100	ug/ml	21827183

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 NPC317217 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	189
0.1-0.2	1138
0.2-0.3	2265
0.3-0.4	5739
0.4-0.5	9321
0.5-0.6	8717
0.6-0.7	3028
0.7-0.8	386
0.8-0.85	77
0.85-0.9	18
0.9-0.95	6
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9828	High Similarity	NPC477965
0.9828	High Similarity	NPC477038
0.95	High Similarity	NPC477039
0.95	High Similarity	NPC477966
0.95	High Similarity	NPC477123
0.9339	High Similarity	NPC327527
0.9339	High Similarity	NPC476917
0.9339	High Similarity	NPC477040
0.9322	High Similarity	NPC477967
0.9187	High Similarity	NPC476925
0.9052	High Similarity	NPC150895
0.8983	High Similarity	NPC243704
0.8934	High Similarity	NPC179354
0.8926	High Similarity	NPC16922
0.8862	High Similarity	NPC23086
0.879	High Similarity	NPC83178
0.872	High Similarity	NPC207294
0.872	High Similarity	NPC112706
0.871	High Similarity	NPC46536
0.871	High Similarity	NPC74612
0.871	High Similarity	NPC138139
0.8661	High Similarity	NPC89133
0.8629	High Similarity	NPC471074
0.8629	High Similarity	NPC473885
0.8594	High Similarity	NPC471817
0.8583	High Similarity	NPC208906
0.8583	High Similarity	NPC144745
0.8516	High Similarity	NPC61788
0.8516	High Similarity	NPC298190
0.8443	Intermediate Similarity	NPC473969
0.843	Intermediate Similarity	NPC312525
0.843	Intermediate Similarity	NPC212918
0.843	Intermediate Similarity	NPC217180
0.8417	Intermediate Similarity	NPC28054
0.84	Intermediate Similarity	NPC243269
0.8397	Intermediate Similarity	NPC92941
0.8387	Intermediate Similarity	NPC36255
0.8385	Intermediate Similarity	NPC470740
0.8385	Intermediate Similarity	NPC218838
0.8385	Intermediate Similarity	NPC471006
0.8361	Intermediate Similarity	NPC87466
0.8359	Intermediate Similarity	NPC59502
0.8333	Intermediate Similarity	NPC230979
0.8333	Intermediate Similarity	NPC146872
0.8306	Intermediate Similarity	NPC97566
0.8291	Intermediate Similarity	NPC471521
0.8291	Intermediate Similarity	NPC473356
0.8281	Intermediate Similarity	NPC26532
0.8279	Intermediate Similarity	NPC131801
0.8271	Intermediate Similarity	NPC470742
0.8271	Intermediate Similarity	NPC310830
0.8264	Intermediate Similarity	NPC205523
0.8258	Intermediate Similarity	NPC158525
0.8258	Intermediate Similarity	NPC476947
0.8254	Intermediate Similarity	NPC188377
0.8254	Intermediate Similarity	NPC83115
0.8254	Intermediate Similarity	NPC65735
0.8235	Intermediate Similarity	NPC105249
0.8222	Intermediate Similarity	NPC56197
0.8217	Intermediate Similarity	NPC208389
0.8209	Intermediate Similarity	NPC220094
0.8209	Intermediate Similarity	NPC236532
0.8203	Intermediate Similarity	NPC319140
0.8203	Intermediate Similarity	NPC246392
0.8203	Intermediate Similarity	NPC95567
0.8203	Intermediate Similarity	NPC290955
0.8197	Intermediate Similarity	NPC45536
0.8189	Intermediate Similarity	NPC303010
0.8189	Intermediate Similarity	NPC71274
0.8189	Intermediate Similarity	NPC75557
0.8175	Intermediate Similarity	NPC272899
0.8168	Intermediate Similarity	NPC473982
0.8148	Intermediate Similarity	NPC90953
0.814	Intermediate Similarity	NPC279877
0.8134	Intermediate Similarity	NPC42400
0.8125	Intermediate Similarity	NPC81912
0.8125	Intermediate Similarity	NPC329694
0.8125	Intermediate Similarity	NPC474260
0.8125	Intermediate Similarity	NPC329922
0.811	Intermediate Similarity	NPC118853
0.811	Intermediate Similarity	NPC130275
0.8095	Intermediate Similarity	NPC473379
0.8095	Intermediate Similarity	NPC471549
0.8088	Intermediate Similarity	NPC67003
0.8083	Intermediate Similarity	NPC277525
0.8077	Intermediate Similarity	NPC120836
0.8077	Intermediate Similarity	NPC223063
0.8077	Intermediate Similarity	NPC198904
0.8074	Intermediate Similarity	NPC476943
0.8067	Intermediate Similarity	NPC177331
0.8062	Intermediate Similarity	NPC476016
0.8062	Intermediate Similarity	NPC474830
0.806	Intermediate Similarity	NPC46896
0.8047	Intermediate Similarity	NPC474829
0.8031	Intermediate Similarity	NPC476351
0.8017	Intermediate Similarity	NPC1811
0.8017	Intermediate Similarity	NPC26157
0.8016	Intermediate Similarity	NPC1848
0.8015	Intermediate Similarity	NPC21460
0.8	Intermediate Similarity	NPC137710
0.8	Intermediate Similarity	NPC307401
0.8	Intermediate Similarity	NPC474438
0.8	Intermediate Similarity	NPC474279
0.8	Intermediate Similarity	NPC215109
0.8	Intermediate Similarity	NPC170604
0.8	Intermediate Similarity	NPC329707
0.7986	Intermediate Similarity	NPC199044
0.7986	Intermediate Similarity	NPC142113
0.7986	Intermediate Similarity	NPC238843
0.7971	Intermediate Similarity	NPC121158
0.7971	Intermediate Similarity	NPC473152
0.7956	Intermediate Similarity	NPC90296
0.7953	Intermediate Similarity	NPC289911
0.7953	Intermediate Similarity	NPC283284
0.7941	Intermediate Similarity	NPC472376
0.7929	Intermediate Similarity	NPC185456
0.7923	Intermediate Similarity	NPC137570
0.7914	Intermediate Similarity	NPC223415
0.7914	Intermediate Similarity	NPC470741
0.7914	Intermediate Similarity	NPC80635
0.7914	Intermediate Similarity	NPC476946
0.7907	Intermediate Similarity	NPC471559
0.7899	Intermediate Similarity	NPC205765
0.7895	Intermediate Similarity	NPC471995
0.7891	Intermediate Similarity	NPC475818
0.7883	Intermediate Similarity	NPC202260
0.7874	Intermediate Similarity	NPC474136
0.7872	Intermediate Similarity	NPC471292
0.7872	Intermediate Similarity	NPC470999
0.7842	Intermediate Similarity	NPC52412
0.7836	Intermediate Similarity	NPC474426
0.7836	Intermediate Similarity	NPC474425
0.7836	Intermediate Similarity	NPC293253
0.7836	Intermediate Similarity	NPC474407
0.7829	Intermediate Similarity	NPC178382
0.7826	Intermediate Similarity	NPC148374
0.7817	Intermediate Similarity	NPC471174
0.7817	Intermediate Similarity	NPC302987
0.7812	Intermediate Similarity	NPC263870
0.7801	Intermediate Similarity	NPC5676
0.7795	Intermediate Similarity	NPC474817
0.7786	Intermediate Similarity	NPC267632
0.7786	Intermediate Similarity	NPC473355
0.7786	Intermediate Similarity	NPC243577
0.7786	Intermediate Similarity	NPC471573
0.7786	Intermediate Similarity	NPC471501
0.7786	Intermediate Similarity	NPC471554
0.777	Intermediate Similarity	NPC20500
0.7769	Intermediate Similarity	NPC300098
0.7769	Intermediate Similarity	NPC290193
0.7746	Intermediate Similarity	NPC276676
0.7746	Intermediate Similarity	NPC346
0.7737	Intermediate Similarity	NPC186626
0.7734	Intermediate Similarity	NPC79557
0.773	Intermediate Similarity	NPC251865
0.773	Intermediate Similarity	NPC476944
0.7724	Intermediate Similarity	NPC22678
0.7714	Intermediate Similarity	NPC263337
0.7708	Intermediate Similarity	NPC234494
0.7708	Intermediate Similarity	NPC471001
0.7708	Intermediate Similarity	NPC470998
0.7698	Intermediate Similarity	NPC227660
0.7698	Intermediate Similarity	NPC201370
0.7698	Intermediate Similarity	NPC473983
0.7692	Intermediate Similarity	NPC10088
0.7692	Intermediate Similarity	NPC250228
0.7692	Intermediate Similarity	NPC476938
0.7692	Intermediate Similarity	NPC470941
0.7692	Intermediate Similarity	NPC476937
0.7692	Intermediate Similarity	NPC71821
0.7692	Intermediate Similarity	NPC216755
0.7692	Intermediate Similarity	NPC255414
0.7687	Intermediate Similarity	NPC17681
0.7676	Intermediate Similarity	NPC56731
0.7676	Intermediate Similarity	NPC34056
0.7655	Intermediate Similarity	NPC196846
0.7655	Intermediate Similarity	NPC159927
0.7655	Intermediate Similarity	NPC46551
0.7655	Intermediate Similarity	NPC469335
0.7655	Intermediate Similarity	NPC470997
0.7647	Intermediate Similarity	NPC471998
0.7639	Intermediate Similarity	NPC476942
0.7639	Intermediate Similarity	NPC471007
0.7639	Intermediate Similarity	NPC476941
0.763	Intermediate Similarity	NPC471544
0.763	Intermediate Similarity	NPC473344
0.763	Intermediate Similarity	NPC97740
0.763	Intermediate Similarity	NPC45358
0.7626	Intermediate Similarity	NPC474722
0.7622	Intermediate Similarity	NPC262198
0.7619	Intermediate Similarity	NPC59035
0.7619	Intermediate Similarity	NPC79202
0.7609	Intermediate Similarity	NPC473268
0.7609	Intermediate Similarity	NPC310043
0.7606	Intermediate Similarity	NPC86935
0.7603	Intermediate Similarity	NPC291150
0.7603	Intermediate Similarity	NPC116717
0.7603	Intermediate Similarity	NPC471000
0.7603	Intermediate Similarity	NPC272590
0.7597	Intermediate Similarity	NPC115859

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC317217 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	190
0.1-0.2	990
0.2-0.3	1651
0.3-0.4	2811
0.4-0.5	2297
0.5-0.6	1012
0.6-0.7	204
0.7-0.8	6
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
0.7333	Intermediate Similarity	NPD5760	Phase 2
0.7333	Intermediate Similarity	NPD5761	Phase 2
0.7254	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD1241	Discontinued
0.709	Intermediate Similarity	NPD3972	Approved
0.7029	Intermediate Similarity	NPD6832	Phase 2
0.6985	Remote Similarity	NPD1876	Approved
0.6897	Remote Similarity	NPD1471	Phase 3
0.6889	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6273	Approved
0.6866	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD8032	Phase 2
0.6759	Remote Similarity	NPD2799	Discontinued
0.6757	Remote Similarity	NPD4628	Phase 3
0.6719	Remote Similarity	NPD2182	Approved
0.6667	Remote Similarity	NPD5585	Approved
0.6667	Remote Similarity	NPD6764	Approved
0.6667	Remote Similarity	NPD2344	Approved
0.6667	Remote Similarity	NPD6765	Approved
0.6643	Remote Similarity	NPD2798	Approved
0.6643	Remote Similarity	NPD1019	Discontinued
0.6617	Remote Similarity	NPD7157	Approved
0.6604	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD920	Approved
0.6597	Remote Similarity	NPD3140	Approved
0.6597	Remote Similarity	NPD3142	Approved
0.6594	Remote Similarity	NPD9717	Approved
0.6577	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD3266	Approved
0.6571	Remote Similarity	NPD2797	Approved
0.6571	Remote Similarity	NPD3267	Approved
0.6568	Remote Similarity	NPD8434	Phase 2
0.6562	Remote Similarity	NPD3134	Approved
0.6556	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD6355	Discontinued
0.6547	Remote Similarity	NPD5327	Phase 3
0.6533	Remote Similarity	NPD7003	Approved
0.6533	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD3748	Approved
0.6496	Remote Similarity	NPD17	Approved
0.649	Remote Similarity	NPD2309	Approved
0.6486	Remote Similarity	NPD2796	Approved
0.6486	Remote Similarity	NPD2531	Phase 2
0.6483	Remote Similarity	NPD4307	Phase 2
0.6483	Remote Similarity	NPD2979	Phase 3
0.6471	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD2313	Discontinued
0.6458	Remote Similarity	NPD3268	Approved
0.6449	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD2346	Discontinued
0.6439	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD4359	Approved
0.6423	Remote Similarity	NPD5691	Approved
0.6423	Remote Similarity	NPD3025	Approved
0.6423	Remote Similarity	NPD1651	Approved
0.6423	Remote Similarity	NPD3024	Approved
0.6414	Remote Similarity	NPD4062	Phase 3
0.6412	Remote Similarity	NPD6784	Approved
0.6412	Remote Similarity	NPD6785	Approved
0.641	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.641	Remote Similarity	NPD7458	Discontinued
0.6406	Remote Similarity	NPD164	Approved
0.6403	Remote Similarity	NPD1281	Approved
0.6392	Remote Similarity	NPD6280	Approved
0.6392	Remote Similarity	NPD6279	Approved
0.6391	Remote Similarity	NPD7843	Approved
0.6389	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD3869	Phase 3
0.6387	Remote Similarity	NPD3873	Phase 3
0.6385	Remote Similarity	NPD1358	Approved
0.6382	Remote Similarity	NPD3887	Approved
0.6369	Remote Similarity	NPD6599	Discontinued
0.6358	Remote Similarity	NPD1243	Approved
0.6357	Remote Similarity	NPD1608	Approved
0.6352	Remote Similarity	NPD7819	Suspended
0.634	Remote Similarity	NPD7440	Discontinued
0.6338	Remote Similarity	NPD1203	Approved
0.6338	Remote Similarity	NPD6362	Approved
0.6336	Remote Similarity	NPD2684	Approved
0.6333	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD6005	Phase 3
0.6333	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD6002	Phase 3
0.6333	Remote Similarity	NPD6004	Phase 3
0.6331	Remote Similarity	NPD3023	Approved
0.6331	Remote Similarity	NPD3496	Discontinued
0.6331	Remote Similarity	NPD3026	Approved
0.6327	Remote Similarity	NPD4622	Approved
0.6327	Remote Similarity	NPD4618	Approved
0.6327	Remote Similarity	NPD1933	Approved
0.6316	Remote Similarity	NPD4110	Phase 3
0.6316	Remote Similarity	NPD3750	Approved
0.6316	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD4308	Phase 3
0.6296	Remote Similarity	NPD919	Approved
0.6294	Remote Similarity	NPD5647	Approved
0.6269	Remote Similarity	NPD5535	Approved
0.6268	Remote Similarity	NPD8651	Approved
0.6268	Remote Similarity	NPD1283	Approved
0.6267	Remote Similarity	NPD4477	Approved
0.6267	Remote Similarity	NPD1551	Phase 2
0.6267	Remote Similarity	NPD4476	Approved
0.6267	Remote Similarity	NPD2935	Discontinued
0.6267	Remote Similarity	NPD2438	Suspended
0.6259	Remote Similarity	NPD4140	Approved
0.6259	Remote Similarity	NPD1778	Approved
0.6258	Remote Similarity	NPD5494	Approved
0.625	Remote Similarity	NPD9494	Approved
0.625	Remote Similarity	NPD2800	Approved
0.625	Remote Similarity	NPD6387	Discontinued
0.6242	Remote Similarity	NPD5689	Approved
0.6242	Remote Similarity	NPD5688	Approved
0.6233	Remote Similarity	NPD1296	Phase 2
0.6233	Remote Similarity	NPD3764	Approved
0.6233	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6233	Remote Similarity	NPD6798	Discontinued
0.6232	Remote Similarity	NPD1894	Discontinued
0.6232	Remote Similarity	NPD9545	Approved
0.6228	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD6873	Phase 2
0.6225	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6225	Remote Similarity	NPD2353	Approved
0.6225	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.622	Remote Similarity	NPD8127	Discontinued
0.622	Remote Similarity	NPD1247	Approved
0.622	Remote Similarity	NPD1238	Approved
0.6211	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD8166	Discontinued
0.6194	Remote Similarity	NPD6799	Approved
0.619	Remote Similarity	NPD4870	Approved
0.6188	Remote Similarity	NPD7577	Discontinued
0.6184	Remote Similarity	NPD1549	Phase 2
0.6182	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD6808	Phase 2
0.6174	Remote Similarity	NPD6653	Approved
0.6173	Remote Similarity	NPD7768	Phase 2
0.6164	Remote Similarity	NPD7095	Approved
0.6164	Remote Similarity	NPD7028	Phase 2
0.6159	Remote Similarity	NPD6099	Approved
0.6159	Remote Similarity	NPD6100	Approved
0.6159	Remote Similarity	NPD9092	Discovery
0.6154	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD4662	Approved
0.6154	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD4661	Approved
0.6149	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD4626	Approved
0.6125	Remote Similarity	NPD7411	Suspended
0.6122	Remote Similarity	NPD411	Approved
0.6118	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6118	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6115	Remote Similarity	NPD5049	Phase 3
0.6107	Remote Similarity	NPD447	Suspended
0.6107	Remote Similarity	NPD5735	Approved
0.6107	Remote Similarity	NPD9697	Approved
0.6101	Remote Similarity	NPD3226	Approved
0.6101	Remote Similarity	NPD2649	Approved
0.6101	Remote Similarity	NPD2651	Approved
0.6095	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD9493	Approved
0.6087	Remote Similarity	NPD7317	Phase 3
0.6082	Remote Similarity	NPD6559	Discontinued
0.6081	Remote Similarity	NPD6233	Phase 2
0.6078	Remote Similarity	NPD2897	Discontinued
0.6078	Remote Similarity	NPD4534	Discontinued
0.6076	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6076	Remote Similarity	NPD8012	Clinical (unspecified phase)
0.6074	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6069	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD6651	Approved
0.6067	Remote Similarity	NPD6353	Approved
0.6065	Remote Similarity	NPD2354	Approved
0.6065	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD6287	Discontinued
0.6053	Remote Similarity	NPD5712	Approved
0.6051	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6051	Remote Similarity	NPD2532	Approved
0.6051	Remote Similarity	NPD2533	Approved
0.6051	Remote Similarity	NPD2534	Approved
0.6048	Remote Similarity	NPD3926	Phase 2
0.6045	Remote Similarity	NPD2067	Discontinued
0.6043	Remote Similarity	NPD5536	Phase 2
0.6042	Remote Similarity	NPD6696	Suspended
0.604	Remote Similarity	NPD1240	Approved
0.604	Remote Similarity	NPD4060	Phase 1
0.6037	Remote Similarity	NPD3749	Approved
0.6037	Remote Similarity	NPD7075	Discontinued
0.6028	Remote Similarity	NPD2932	Approved
0.6026	Remote Similarity	NPD7097	Phase 1
0.6026	Remote Similarity	NPD7236	Approved
0.6026	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6025	Remote Similarity	NPD5890	Approved
0.6025	Remote Similarity	NPD5889	Approved

Structure

CID317217 OpenBabel06191716142D 32 32 0 0 1 0 0 0 0 0999 V2000 5.1730 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -3.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 -3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1730 -5.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -5.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 -6.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5798 -8.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 -8.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1785 -7.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -3.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.4319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6730 -4.7711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1730 -7.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -2.1730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6730 -4.0391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6730 -3.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 -8.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -3.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -3.0391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -5.5171 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 29 1 0 0 0 0 18 24 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 6 0 0 0 25 4 1 6 0 0 0 26 31 1 0 0 0 0 27 31 2 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 26 -1 32 1 M END $$$$

External Identifiers

PubChem CID	23426012
ChEMBL	CHEMBL1818097
ZINC

Physicochemical Properties

Molecular Weight:	451.25
ALogP:	1.7757
MLogP:	3.55
XLogP:	6.507
# Rotatable Bonds:	18
Polar Surface Area:	87.95
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	31

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