NPASS Natural Product

Natural Product: NPC476309

Natural Product ID:	NPC476309
Common Name:	[(6S,7S)-4-(4-Bromophenyl)Sulfonyloxy-7-Ethenyl-6-Prop-1-En-2-Yl-5,6,7,8-Tetrahydronaphthalen-1-Yl] 4-Bromobenzenesulfonate
IUPAC Name:	[(6S,7S)-4-(4-bromophenyl)sulfonyloxy-7-ethenyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl] 4-bromobenzenesulfonate
Synonyms:
Molecular Formula:	C27H24Br2O6S2
Standard InCHIKey:	YVOKTERRKNOYPF-WZONZLPQSA-N
Standard InCHI:	InChI=1S/C27H24Br2O6S2/c1-4-18-15-24-25(16-23(18)17(2)3)27(35-37(32,33)22-11-7-20(29)8-12-22)14-13-26(24)34-36(30,31)21-9-5-19(28)6-10-21/h4-14,18,23H,1-2,15-16H2,3H3/t18-,23-/m1/s1
Canonical SMILES:	C=C[C@@H]1Cc2c(ccc(c2C[C@@H]1C(=C)C)OS(=O)(=O)c1ccc(cc1)Br)OS(=O)(=O)c1ccc(cc1)Br
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
NPO22854	Cordia globifera	Species	Cordiaceae	Eukaryota				PMID[19368377]

Biological Activity

Activity Type	# Activity
IC50	6
MIC	1

Activity Type	# Activity
Cell Line	3
Organism	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	50	ug/ml	17877337
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	>	20	ug/ml	22545792
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	>	20	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	20	ug/ml	22530813
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	>	200	ug/ml	20384296
NPT91	Cell Line	KB	Homo sapiens	IC50	>	20	ug/ml	15332848
NPT20	Organism	Candida albicans	Candida albicans	IC50	>	20	ug/ml	19015350

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 NPC476309 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	440
0.1-0.2	1643
0.2-0.3	4860
0.3-0.4	9598
0.4-0.5	7381
0.5-0.6	6398
0.6-0.7	560
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7164	Intermediate Similarity	NPC77772
0.7122	Intermediate Similarity	NPC323074
0.7101	Intermediate Similarity	NPC299180
0.7071	Intermediate Similarity	NPC325544
0.7071	Intermediate Similarity	NPC477037
0.7071	Intermediate Similarity	NPC318581
0.7037	Intermediate Similarity	NPC470770
0.7037	Intermediate Similarity	NPC266937
0.7007	Intermediate Similarity	NPC471534
0.6985	Remote Similarity	NPC62867
0.6985	Remote Similarity	NPC177962
0.694	Remote Similarity	NPC11554
0.6934	Remote Similarity	NPC715
0.6912	Remote Similarity	NPC95716
0.6906	Remote Similarity	NPC141001
0.6866	Remote Similarity	NPC320439
0.6861	Remote Similarity	NPC46940
0.6835	Remote Similarity	NPC283169
0.6812	Remote Similarity	NPC76400
0.6812	Remote Similarity	NPC322239
0.6786	Remote Similarity	NPC261973
0.6772	Remote Similarity	NPC88896
0.6763	Remote Similarity	NPC195922
0.675	Remote Similarity	NPC7398
0.6742	Remote Similarity	NPC12221
0.6738	Remote Similarity	NPC25648
0.6736	Remote Similarity	NPC475839
0.6716	Remote Similarity	NPC117115
0.6715	Remote Similarity	NPC132720
0.6715	Remote Similarity	NPC141782
0.6714	Remote Similarity	NPC84999
0.6714	Remote Similarity	NPC246760
0.6692	Remote Similarity	NPC233827
0.669	Remote Similarity	NPC71094
0.6687	Remote Similarity	NPC471541
0.6667	Remote Similarity	NPC471668
0.6667	Remote Similarity	NPC469912
0.6667	Remote Similarity	NPC92
0.6667	Remote Similarity	NPC212559
0.6667	Remote Similarity	NPC260323
0.6667	Remote Similarity	NPC21216
0.6667	Remote Similarity	NPC271274
0.6667	Remote Similarity	NPC469663
0.6667	Remote Similarity	NPC308828
0.6667	Remote Similarity	NPC176279
0.6643	Remote Similarity	NPC93071
0.6643	Remote Similarity	NPC151197
0.6643	Remote Similarity	NPC268160
0.6643	Remote Similarity	NPC121866
0.6643	Remote Similarity	NPC126002
0.6643	Remote Similarity	NPC249270
0.6642	Remote Similarity	NPC58865
0.6642	Remote Similarity	NPC272029
0.6642	Remote Similarity	NPC475580
0.6642	Remote Similarity	NPC314187
0.6623	Remote Similarity	NPC43613
0.6622	Remote Similarity	NPC9292
0.6622	Remote Similarity	NPC145659
0.6619	Remote Similarity	NPC302371
0.6619	Remote Similarity	NPC250323
0.6618	Remote Similarity	NPC151477
0.6617	Remote Similarity	NPC51015
0.6601	Remote Similarity	NPC312155
0.6599	Remote Similarity	NPC248557
0.6597	Remote Similarity	NPC69006
0.6596	Remote Similarity	NPC192948
0.6596	Remote Similarity	NPC35797
0.6596	Remote Similarity	NPC147179
0.6596	Remote Similarity	NPC469719
0.6594	Remote Similarity	NPC296683
0.6594	Remote Similarity	NPC471487
0.6594	Remote Similarity	NPC13482
0.6593	Remote Similarity	NPC47284
0.6575	Remote Similarity	NPC120172
0.6575	Remote Similarity	NPC473464
0.6575	Remote Similarity	NPC476332
0.6573	Remote Similarity	NPC469609
0.6571	Remote Similarity	NPC321589
0.6567	Remote Similarity	NPC108497
0.6561	Remote Similarity	NPC474851
0.6561	Remote Similarity	NPC474850
0.6556	Remote Similarity	NPC472793
0.6554	Remote Similarity	NPC133407
0.6554	Remote Similarity	NPC28476
0.6552	Remote Similarity	NPC129176
0.6549	Remote Similarity	NPC219112
0.6549	Remote Similarity	NPC308311
0.6549	Remote Similarity	NPC38893
0.6549	Remote Similarity	NPC477137
0.6547	Remote Similarity	NPC322753
0.6547	Remote Similarity	NPC54373
0.6547	Remote Similarity	NPC151537
0.6544	Remote Similarity	NPC67250
0.6544	Remote Similarity	NPC155072
0.6544	Remote Similarity	NPC53740
0.6544	Remote Similarity	NPC54765
0.6541	Remote Similarity	NPC248396
0.6541	Remote Similarity	NPC129373
0.6541	Remote Similarity	NPC48730
0.6533	Remote Similarity	NPC47288
0.6528	Remote Similarity	NPC469644
0.6525	Remote Similarity	NPC94217
0.6522	Remote Similarity	NPC473372
0.6519	Remote Similarity	NPC323810
0.6519	Remote Similarity	NPC238696
0.6515	Remote Similarity	NPC152097
0.6513	Remote Similarity	NPC473047
0.6513	Remote Similarity	NPC474200
0.651	Remote Similarity	NPC128321
0.6503	Remote Similarity	NPC304510
0.6503	Remote Similarity	NPC477136
0.6503	Remote Similarity	NPC16030
0.6503	Remote Similarity	NPC172219
0.6497	Remote Similarity	NPC476191
0.6494	Remote Similarity	NPC71372
0.6493	Remote Similarity	NPC477685
0.6486	Remote Similarity	NPC139774
0.6486	Remote Similarity	NPC97578
0.6486	Remote Similarity	NPC61685
0.6483	Remote Similarity	NPC135467
0.6483	Remote Similarity	NPC260832
0.6474	Remote Similarity	NPC245923
0.6471	Remote Similarity	NPC300678
0.6471	Remote Similarity	NPC138942
0.6467	Remote Similarity	NPC476536
0.6466	Remote Similarity	NPC260775
0.6458	Remote Similarity	NPC471671
0.6449	Remote Similarity	NPC471495
0.6449	Remote Similarity	NPC95344
0.6444	Remote Similarity	NPC269212
0.6434	Remote Similarity	NPC312105
0.6429	Remote Similarity	NPC224527
0.6429	Remote Similarity	NPC211352
0.6423	Remote Similarity	NPC30416
0.6423	Remote Similarity	NPC21594
0.6423	Remote Similarity	NPC469913
0.6418	Remote Similarity	NPC12931
0.6418	Remote Similarity	NPC72729
0.6418	Remote Similarity	NPC70677
0.6418	Remote Similarity	NPC130756
0.6414	Remote Similarity	NPC176893
0.641	Remote Similarity	NPC155211
0.641	Remote Similarity	NPC474813
0.641	Remote Similarity	NPC265515
0.6408	Remote Similarity	NPC107240
0.6407	Remote Similarity	NPC123848
0.6405	Remote Similarity	NPC282508
0.6405	Remote Similarity	NPC153019
0.6397	Remote Similarity	NPC315936
0.6397	Remote Similarity	NPC288411
0.6397	Remote Similarity	NPC475225
0.6391	Remote Similarity	NPC156313
0.6391	Remote Similarity	NPC6597
0.6391	Remote Similarity	NPC475078
0.6391	Remote Similarity	NPC79241
0.6389	Remote Similarity	NPC470760
0.6387	Remote Similarity	NPC472262
0.6387	Remote Similarity	NPC287604
0.6387	Remote Similarity	NPC161964
0.6386	Remote Similarity	NPC473738
0.6382	Remote Similarity	NPC471519
0.6382	Remote Similarity	NPC471518
0.637	Remote Similarity	NPC80800
0.637	Remote Similarity	NPC103916
0.6364	Remote Similarity	NPC232165
0.6364	Remote Similarity	NPC85595
0.6357	Remote Similarity	NPC473358
0.6351	Remote Similarity	NPC478058
0.6351	Remote Similarity	NPC176208
0.6346	Remote Similarity	NPC279463
0.6346	Remote Similarity	NPC258780
0.6345	Remote Similarity	NPC164649
0.6345	Remote Similarity	NPC48342
0.6345	Remote Similarity	NPC206
0.634	Remote Similarity	NPC254000
0.6338	Remote Similarity	NPC23804
0.6338	Remote Similarity	NPC317869
0.6338	Remote Similarity	NPC33244
0.6327	Remote Similarity	NPC259703
0.6327	Remote Similarity	NPC277798
0.6327	Remote Similarity	NPC100108
0.6327	Remote Similarity	NPC328504
0.6327	Remote Similarity	NPC32322
0.6324	Remote Similarity	NPC315022
0.6324	Remote Similarity	NPC471228
0.6324	Remote Similarity	NPC235762
0.6324	Remote Similarity	NPC168393
0.6324	Remote Similarity	NPC168829
0.6319	Remote Similarity	NPC33900
0.6319	Remote Similarity	NPC115808
0.6316	Remote Similarity	NPC259512
0.6316	Remote Similarity	NPC312132
0.6316	Remote Similarity	NPC176590
0.6312	Remote Similarity	NPC470723
0.6309	Remote Similarity	NPC471187
0.6306	Remote Similarity	NPC472648
0.6306	Remote Similarity	NPC191462
0.6306	Remote Similarity	NPC272268
0.6306	Remote Similarity	NPC133463
0.6306	Remote Similarity	NPC170328

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476309 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	419
0.1-0.2	1124
0.2-0.3	1257
0.3-0.4	3558
0.4-0.5	2033
0.5-0.6	715
0.6-0.7	54
0.7-0.8	1
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
0.7376	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD7635	Approved
0.6812	Remote Similarity	NPD498	Approved
0.6812	Remote Similarity	NPD496	Approved
0.6812	Remote Similarity	NPD495	Approved
0.6763	Remote Similarity	NPD497	Approved
0.6761	Remote Similarity	NPD3024	Approved
0.6761	Remote Similarity	NPD3025	Approved
0.6741	Remote Similarity	NPD2342	Discontinued
0.6713	Remote Similarity	NPD3095	Discontinued
0.6667	Remote Similarity	NPD3023	Approved
0.6667	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3026	Approved
0.6418	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD1611	Approved
0.6345	Remote Similarity	NPD3091	Approved
0.6343	Remote Similarity	NPD3020	Approved
0.6316	Remote Similarity	NPD288	Approved
0.6286	Remote Similarity	NPD3021	Approved
0.6286	Remote Similarity	NPD3022	Approved
0.6266	Remote Similarity	NPD2531	Phase 2
0.6259	Remote Similarity	NPD4059	Approved
0.6259	Remote Similarity	NPD3019	Approved
0.6259	Remote Similarity	NPD2107	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6387	Discontinued
0.6242	Remote Similarity	NPD1244	Clinical (unspecified phase)
0.6241	Remote Similarity	NPD844	Approved
0.6233	Remote Similarity	NPD7330	Discontinued
0.6225	Remote Similarity	NPD3094	Phase 2
0.6203	Remote Similarity	NPD7742	Approved
0.6203	Remote Similarity	NPD7743	Approved
0.62	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.619	Remote Similarity	NPD4093	Discontinued
0.6174	Remote Similarity	NPD3092	Approved
0.617	Remote Similarity	NPD4750	Phase 3
0.6149	Remote Similarity	NPD2932	Approved
0.6149	Remote Similarity	NPD2286	Discontinued
0.6131	Remote Similarity	NPD4321	Approved
0.6129	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6125	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD2859	Approved
0.6119	Remote Similarity	NPD2860	Approved
0.6115	Remote Similarity	NPD3657	Discovery
0.6111	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD5283	Phase 1
0.6111	Remote Similarity	NPD3892	Phase 2
0.6093	Remote Similarity	NPD5327	Phase 3
0.609	Remote Similarity	NPD845	Approved
0.6069	Remote Similarity	NPD475	Phase 2
0.6067	Remote Similarity	NPD1201	Approved
0.6049	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6045	Remote Similarity	NPD2933	Approved
0.6045	Remote Similarity	NPD2934	Approved
0.6027	Remote Similarity	NPD6671	Approved
0.6013	Remote Similarity	NPD1470	Approved
0.5974	Remote Similarity	NPD4624	Approved
0.5973	Remote Similarity	NPD5691	Approved
0.5973	Remote Similarity	NPD1651	Approved
0.5964	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.5963	Remote Similarity	NPD5408	Approved
0.5963	Remote Similarity	NPD5406	Approved
0.5963	Remote Similarity	NPD5404	Approved
0.5963	Remote Similarity	NPD5405	Approved
0.5962	Remote Similarity	NPD5155	Approved
0.5962	Remote Similarity	NPD5156	Approved
0.5962	Remote Similarity	NPD4625	Phase 3
0.5944	Remote Similarity	NPD1792	Phase 2
0.5944	Remote Similarity	NPD5451	Approved
0.5942	Remote Similarity	NPD3028	Approved
0.5939	Remote Similarity	NPD6066	Clinical (unspecified phase)
0.5935	Remote Similarity	NPD5736	Approved
0.5935	Remote Similarity	NPD2861	Phase 2
0.5933	Remote Similarity	NPD4626	Approved
0.5924	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.5918	Remote Similarity	NPD709	Approved
0.5909	Remote Similarity	NPD7229	Phase 3
0.5904	Remote Similarity	NPD7390	Discontinued
0.5901	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.5897	Remote Similarity	NPD4908	Phase 1
0.5897	Remote Similarity	NPD2606	Approved
0.5897	Remote Similarity	NPD2605	Approved
0.5893	Remote Similarity	NPD8012	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD7340	Approved
0.5878	Remote Similarity	NPD7636	Approved
0.5875	Remote Similarity	NPD4097	Suspended
0.5868	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.5867	Remote Similarity	NPD4235	Clinical (unspecified phase)
0.586	Remote Similarity	NPD1223	Clinical (unspecified phase)
0.5855	Remote Similarity	NPD1281	Approved
0.5849	Remote Similarity	NPD4060	Phase 1
0.5849	Remote Similarity	NPD2979	Phase 3
0.5844	Remote Similarity	NPD6696	Suspended
0.5839	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.5839	Remote Similarity	NPD7644	Approved
0.5838	Remote Similarity	NPD7737	Approved
0.5838	Remote Similarity	NPD7738	Approved
0.5829	Remote Similarity	NPD7845	Approved
0.5829	Remote Similarity	NPD7846	Approved
0.5828	Remote Similarity	NPD1751	Approved
0.5828	Remote Similarity	NPD4199	Phase 3
0.5827	Remote Similarity	NPD3135	Clinical (unspecified phase)
0.5822	Remote Similarity	NPD5535	Approved
0.5818	Remote Similarity	NPD7003	Approved
0.5817	Remote Similarity	NPD2230	Approved
0.5817	Remote Similarity	NPD2232	Approved
0.5817	Remote Similarity	NPD2233	Approved
0.5809	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.5808	Remote Similarity	NPD7041	Phase 2
0.5808	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.58	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.5797	Remote Similarity	NPD9096	Approved
0.5797	Remote Similarity	NPD9097	Approved
0.5797	Remote Similarity	NPD68	Approved
0.5797	Remote Similarity	NPD9095	Approved
0.5796	Remote Similarity	NPD3595	Approved
0.5796	Remote Similarity	NPD3594	Approved
0.5793	Remote Similarity	NPD7037	Approved
0.5793	Remote Similarity	NPD4257	Approved
0.5793	Remote Similarity	NPD4256	Phase 2
0.5786	Remote Similarity	NPD6663	Approved
0.5786	Remote Similarity	NPD8032	Phase 2
0.5782	Remote Similarity	NPD1398	Phase 1
0.578	Remote Similarity	NPD5929	Approved
0.5779	Remote Similarity	NPD7876	Discontinued
0.5776	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.5766	Remote Similarity	NPD1809	Phase 2
0.5762	Remote Similarity	NPD3443	Approved
0.5762	Remote Similarity	NPD3445	Approved
0.5762	Remote Similarity	NPD3444	Approved
0.5756	Remote Similarity	NPD7438	Suspended
0.575	Remote Similarity	NPD3110	Approved
0.575	Remote Similarity	NPD3109	Approved
0.575	Remote Similarity	NPD4140	Approved
0.5749	Remote Similarity	NPD3300	Phase 2
0.5747	Remote Similarity	NPD7494	Clinical (unspecified phase)
0.5745	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.5742	Remote Similarity	NPD1283	Approved
0.5734	Remote Similarity	NPD1445	Approved
0.5734	Remote Similarity	NPD1444	Approved
0.5732	Remote Similarity	NPD3636	Approved
0.5732	Remote Similarity	NPD3637	Approved
0.5732	Remote Similarity	NPD3635	Approved
0.5714	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD5735	Approved
0.5704	Remote Similarity	NPD9244	Approved
0.5695	Remote Similarity	NPD5303	Approved
0.5695	Remote Similarity	NPD5304	Approved
0.5687	Remote Similarity	NPD4870	Approved
0.5687	Remote Similarity	NPD4475	Approved
0.5687	Remote Similarity	NPD4474	Approved
0.5686	Remote Similarity	NPD3496	Discontinued
0.5679	Remote Similarity	NPD6353	Approved
0.5677	Remote Similarity	NPD7847	Approved
0.5677	Remote Similarity	NPD7849	Approved
0.5677	Remote Similarity	NPD4749	Approved
0.5677	Remote Similarity	NPD1669	Approved
0.5676	Remote Similarity	NPD2228	Approved
0.5676	Remote Similarity	NPD2229	Approved
0.5676	Remote Similarity	NPD2234	Approved
0.5674	Remote Similarity	NPD846	Approved
0.5674	Remote Similarity	NPD940	Approved
0.5671	Remote Similarity	NPD3539	Phase 1
0.5669	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.5669	Remote Similarity	NPD2195	Approved
0.5669	Remote Similarity	NPD2194	Approved
0.5663	Remote Similarity	NPD3599	Approved
0.5658	Remote Similarity	NPD5585	Approved
0.5657	Remote Similarity	NPD4288	Approved
0.5654	Remote Similarity	NPD7539	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD3093	Approved
0.5652	Remote Similarity	NPD3620	Phase 2
0.5649	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.5647	Remote Similarity	NPD6090	Discontinued
0.5646	Remote Similarity	NPD1139	Approved
0.5646	Remote Similarity	NPD1137	Approved
0.564	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.5636	Remote Similarity	NPD2346	Discontinued
0.5636	Remote Similarity	NPD4726	Approved
0.5636	Remote Similarity	NPD4725	Approved
0.5636	Remote Similarity	NPD3540	Phase 1
0.5636	Remote Similarity	NPD4721	Approved
0.5636	Remote Similarity	NPD5762	Approved
0.5636	Remote Similarity	NPD5763	Approved
0.5633	Remote Similarity	NPD2237	Approved
0.5632	Remote Similarity	NPD3784	Discontinued
0.5629	Remote Similarity	NPD8166	Discontinued
0.5625	Remote Similarity	NPD5109	Approved
0.5625	Remote Similarity	NPD7058	Phase 2
0.5625	Remote Similarity	NPD5111	Phase 2
0.5625	Remote Similarity	NPD5110	Phase 2
0.5625	Remote Similarity	NPD7057	Phase 3
0.5621	Remote Similarity	NPD2421	Approved
0.5621	Remote Similarity	NPD2420	Approved
0.5621	Remote Similarity	NPD4589	Approved
0.5616	Remote Similarity	NPD2298	Clinical (unspecified phase)
0.561	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.561	Remote Similarity	NPD4108	Discontinued
0.5608	Remote Similarity	NPD2497	Approved

Structure

NPC476309 OpenBabel07101719522D 37 40 0 0 1 0 0 0 0 0999 V2000 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.3660 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.9641 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 17 2 0 0 0 0 3 17 1 0 0 0 0 5 9 1 0 0 0 0 5 19 2 0 0 0 0 6 10 2 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 2 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 26 2 0 0 0 0 14 27 2 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 18 4 1 6 0 0 0 18 23 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 17 1 6 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 30 36 2 0 0 0 0 31 36 2 0 0 0 0 32 37 2 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45270479
ChEMBL	CHEMBL563572
ZINC

Physicochemical Properties

Molecular Weight:	665.94
ALogP:	3.1554
MLogP:	3.33
XLogP:	7.2
# Rotatable Bonds:	11
Polar Surface Area:	103.5
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	37

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