NPASS Natural Product

Natural Product: NPC74969

Natural Product ID:	NPC74969
Common Name:	Jasplakinolide M
IUPAC Name:	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Synonyms:	Jasplakinolide M
Molecular Formula:	C35H43BrN4O6
Standard InCHIKey:	MCCCWOHEVPWUGJ-PKWVKXEBSA-N
Standard InCHI:	InChI=1S/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1
Canonical SMILES:	C[C@@H]1OC(=O)C[C@@H](N=C(O)[C@H](N=C([C@@H](N=C([C@H](C/C(=C/[C@@H](C1)C)/C)C)O)C)O)Cc1c(Br)[nH]c2c1cccc2)c1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Collection Time	Reference
NPO11484	Jaspis splendens	Species	Ancorinidae	Eukaryota	Fiji (S 18°22.28', E 177°58.87')	2000-FEB	PMID[21241058]
NPO11484	Jaspis splendens	Species	Ancorinidae	Eukaryota			DOI[10.1016/j.tet.2008.10.076]
NPO11484	Jaspis splendens	Species	Ancorinidae	Eukaryota			PMID[21241058]

Biological Activity

Activity Type	# Activity
GI50	8

Activity Type	# Activity
Cell Line	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	=	130	nM	21241058
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	=	210	nM	21241058
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	=	30	nM	21241058
NPT380	Cell Line	U-251	Homo sapiens	GI50	=	60	nM	21241058
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	=	200	nM	21241058
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	250	nM	21241058
NPT376	Cell Line	A498	Homo sapiens	GI50	=	170	nM	21241058
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	=	20	nM	21241058

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 NPC74969 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	246
0.1-0.2	1174
0.2-0.3	5591
0.3-0.4	7486
0.4-0.5	12009
0.5-0.6	2601
0.6-0.7	1352
0.7-0.8	401
0.8-0.85	9
0.85-0.9	3
0.9-0.95	13
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9502	High Similarity	NPC304307
0.9502	High Similarity	NPC118559
0.9502	High Similarity	NPC124920
0.9502	High Similarity	NPC34580
0.9455	High Similarity	NPC100547
0.9409	High Similarity	NPC223409
0.9409	High Similarity	NPC95240
0.9409	High Similarity	NPC322135
0.9406	High Similarity	NPC261251
0.9363	High Similarity	NPC14288
0.9356	High Similarity	NPC214142
0.9317	High Similarity	NPC321592
0.9317	High Similarity	NPC54803
0.9272	High Similarity	NPC284888
0.9227	High Similarity	NPC245055
0.9227	High Similarity	NPC33064
0.9095	High Similarity	NPC82472
0.8708	High Similarity	NPC319232
0.8708	High Similarity	NPC24370
0.8558	High Similarity	NPC272549
0.8465	Intermediate Similarity	NPC323198
0.8465	Intermediate Similarity	NPC323752
0.843	Intermediate Similarity	NPC181081
0.8392	Intermediate Similarity	NPC306376
0.8278	Intermediate Similarity	NPC330009
0.8224	Intermediate Similarity	NPC125597
0.8169	Intermediate Similarity	NPC473317
0.815	Intermediate Similarity	NPC276517
0.8104	Intermediate Similarity	NPC469928
0.7943	Intermediate Similarity	NPC39679
0.7923	Intermediate Similarity	NPC476098
0.7877	Intermediate Similarity	NPC207020
0.7857	Intermediate Similarity	NPC72980
0.7822	Intermediate Similarity	NPC243716
0.7788	Intermediate Similarity	NPC476874
0.7778	Intermediate Similarity	NPC315491
0.7778	Intermediate Similarity	NPC45459
0.7778	Intermediate Similarity	NPC473041
0.775	Intermediate Similarity	NPC94943
0.7748	Intermediate Similarity	NPC326363
0.7746	Intermediate Similarity	NPC87413
0.7746	Intermediate Similarity	NPC23294
0.7725	Intermediate Similarity	NPC88008
0.7723	Intermediate Similarity	NPC473105
0.7703	Intermediate Similarity	NPC33949
0.7703	Intermediate Similarity	NPC193761
0.77	Intermediate Similarity	NPC303951
0.77	Intermediate Similarity	NPC190007
0.7685	Intermediate Similarity	NPC3207
0.7679	Intermediate Similarity	NPC474192
0.7679	Intermediate Similarity	NPC475720
0.765	Intermediate Similarity	NPC314882
0.765	Intermediate Similarity	NPC212535
0.7647	Intermediate Similarity	NPC21638
0.7633	Intermediate Similarity	NPC243834
0.7633	Intermediate Similarity	NPC70956
0.7633	Intermediate Similarity	NPC156704
0.7615	Intermediate Similarity	NPC303658
0.7615	Intermediate Similarity	NPC96321
0.7611	Intermediate Similarity	NPC325976
0.761	Intermediate Similarity	NPC99666
0.7608	Intermediate Similarity	NPC213308
0.7608	Intermediate Similarity	NPC249040
0.7606	Intermediate Similarity	NPC86834
0.7606	Intermediate Similarity	NPC210828
0.7604	Intermediate Similarity	NPC148183
0.7604	Intermediate Similarity	NPC152768
0.7602	Intermediate Similarity	NPC51388
0.7595	Intermediate Similarity	NPC216369
0.7593	Intermediate Similarity	NPC477610
0.7563	Intermediate Similarity	NPC474409
0.7559	Intermediate Similarity	NPC4687
0.7558	Intermediate Similarity	NPC118228
0.7556	Intermediate Similarity	NPC474701
0.7545	Intermediate Similarity	NPC174760
0.7545	Intermediate Similarity	NPC150239
0.7535	Intermediate Similarity	NPC471304
0.7524	Intermediate Similarity	NPC55493
0.7511	Intermediate Similarity	NPC60621
0.75	Intermediate Similarity	NPC134848
0.75	Intermediate Similarity	NPC88363
0.75	Intermediate Similarity	NPC46580
0.75	Intermediate Similarity	NPC9894
0.7489	Intermediate Similarity	NPC220852
0.7489	Intermediate Similarity	NPC293151
0.7488	Intermediate Similarity	NPC478158
0.7479	Intermediate Similarity	NPC315467
0.7478	Intermediate Similarity	NPC475816
0.7477	Intermediate Similarity	NPC470501
0.7477	Intermediate Similarity	NPC478157
0.7477	Intermediate Similarity	NPC183777
0.7476	Intermediate Similarity	NPC241024
0.7467	Intermediate Similarity	NPC28945
0.7465	Intermediate Similarity	NPC12344
0.7464	Intermediate Similarity	NPC153042
0.7455	Intermediate Similarity	NPC264285
0.7455	Intermediate Similarity	NPC247803
0.7453	Intermediate Similarity	NPC475085
0.7453	Intermediate Similarity	NPC291535
0.7453	Intermediate Similarity	NPC475112
0.7448	Intermediate Similarity	NPC478006
0.7443	Intermediate Similarity	NPC183407
0.7442	Intermediate Similarity	NPC475910
0.7441	Intermediate Similarity	NPC49196
0.7441	Intermediate Similarity	NPC195461
0.7441	Intermediate Similarity	NPC79129
0.7441	Intermediate Similarity	NPC81654
0.7441	Intermediate Similarity	NPC249150
0.7441	Intermediate Similarity	NPC313985
0.7438	Intermediate Similarity	NPC84478
0.7432	Intermediate Similarity	NPC470502
0.7431	Intermediate Similarity	NPC469592
0.7431	Intermediate Similarity	NPC471080
0.743	Intermediate Similarity	NPC476106
0.7429	Intermediate Similarity	NPC102008
0.7427	Intermediate Similarity	NPC329858
0.7427	Intermediate Similarity	NPC469497
0.7427	Intermediate Similarity	NPC106833
0.7425	Intermediate Similarity	NPC81939
0.7418	Intermediate Similarity	NPC223427
0.7418	Intermediate Similarity	NPC165599
0.7409	Intermediate Similarity	NPC312645
0.7409	Intermediate Similarity	NPC169402
0.7395	Intermediate Similarity	NPC249583
0.7395	Intermediate Similarity	NPC53344
0.7395	Intermediate Similarity	NPC283117
0.7393	Intermediate Similarity	NPC475666
0.7391	Intermediate Similarity	NPC285343
0.7391	Intermediate Similarity	NPC15801
0.7389	Intermediate Similarity	NPC472444
0.7389	Intermediate Similarity	NPC274640
0.7389	Intermediate Similarity	NPC194740
0.7385	Intermediate Similarity	NPC475778
0.7383	Intermediate Similarity	NPC470500
0.7381	Intermediate Similarity	NPC262898
0.7379	Intermediate Similarity	NPC246700
0.7379	Intermediate Similarity	NPC175474
0.7379	Intermediate Similarity	NPC128751
0.7377	Intermediate Similarity	NPC478009
0.7376	Intermediate Similarity	NPC477609
0.7376	Intermediate Similarity	NPC469594
0.7376	Intermediate Similarity	NPC184408
0.7373	Intermediate Similarity	NPC5145
0.7373	Intermediate Similarity	NPC234999
0.7368	Intermediate Similarity	NPC279189
0.7368	Intermediate Similarity	NPC200553
0.7366	Intermediate Similarity	NPC235684
0.7366	Intermediate Similarity	NPC470503
0.7359	Intermediate Similarity	NPC470784
0.7358	Intermediate Similarity	NPC214428
0.7358	Intermediate Similarity	NPC329747
0.7349	Intermediate Similarity	NPC300156
0.7348	Intermediate Similarity	NPC473187
0.7346	Intermediate Similarity	NPC52557
0.7346	Intermediate Similarity	NPC50503
0.7343	Intermediate Similarity	NPC314333
0.7342	Intermediate Similarity	NPC74360
0.7339	Intermediate Similarity	NPC473540
0.7339	Intermediate Similarity	NPC294375
0.7333	Intermediate Similarity	NPC179701
0.7333	Intermediate Similarity	NPC179287
0.733	Intermediate Similarity	NPC305984
0.7327	Intermediate Similarity	NPC472443
0.7327	Intermediate Similarity	NPC476116
0.7327	Intermediate Similarity	NPC219336
0.7327	Intermediate Similarity	NPC469743
0.7322	Intermediate Similarity	NPC478080
0.7321	Intermediate Similarity	NPC16352
0.7319	Intermediate Similarity	NPC469734
0.7318	Intermediate Similarity	NPC116238
0.7317	Intermediate Similarity	NPC314002
0.7316	Intermediate Similarity	NPC184680
0.7315	Intermediate Similarity	NPC270918
0.7315	Intermediate Similarity	NPC193777
0.7315	Intermediate Similarity	NPC244741
0.7315	Intermediate Similarity	NPC321428
0.7313	Intermediate Similarity	NPC311906
0.7311	Intermediate Similarity	NPC153400
0.7309	Intermediate Similarity	NPC472099
0.7304	Intermediate Similarity	NPC97902
0.73	Intermediate Similarity	NPC34508
0.7297	Intermediate Similarity	NPC281049
0.7296	Intermediate Similarity	NPC475844
0.7296	Intermediate Similarity	NPC477066
0.7295	Intermediate Similarity	NPC111602
0.7295	Intermediate Similarity	NPC314056
0.7295	Intermediate Similarity	NPC63199
0.7295	Intermediate Similarity	NPC196251
0.7295	Intermediate Similarity	NPC46413
0.7295	Intermediate Similarity	NPC321708
0.7295	Intermediate Similarity	NPC102338
0.7291	Intermediate Similarity	NPC469896
0.729	Intermediate Similarity	NPC162730
0.729	Intermediate Similarity	NPC135887
0.729	Intermediate Similarity	NPC474116
0.729	Intermediate Similarity	NPC199277
0.7285	Intermediate Similarity	NPC322064
0.7284	Intermediate Similarity	NPC470785
0.7282	Intermediate Similarity	NPC171171
0.7282	Intermediate Similarity	NPC160381

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74969 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	168
0.1-0.2	541
0.2-0.3	832
0.3-0.4	1253
0.4-0.5	2594
0.5-0.6	2761
0.6-0.7	862
0.7-0.8	149
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8028	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.798	Intermediate Similarity	NPD7948	Phase 1
0.7805	Intermediate Similarity	NPD5003	Discontinued
0.7778	Intermediate Similarity	NPD484	Approved
0.7664	Intermediate Similarity	NPD7470	Discontinued
0.7636	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD5632	Approved
0.7523	Intermediate Similarity	NPD5612	Discontinued
0.7512	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD3003	Approved
0.75	Intermediate Similarity	NPD5512	Phase 3
0.7488	Intermediate Similarity	NPD6344	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD2916	Discontinued
0.7442	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7441	Intermediate Similarity	NPD4601	Approved
0.7441	Intermediate Similarity	NPD4600	Approved
0.743	Intermediate Similarity	NPD7957	Phase 1
0.743	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD53	Approved
0.7429	Intermediate Similarity	NPD7777	Approved
0.7429	Intermediate Similarity	NPD7778	Approved
0.7427	Intermediate Similarity	NPD2564	Approved
0.7427	Intermediate Similarity	NPD2565	Phase 2
0.7418	Intermediate Similarity	NPD8072	Approved
0.7411	Intermediate Similarity	NPD2844	Phase 3
0.7389	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD7603	Discontinued
0.7346	Intermediate Similarity	NPD7946	Pre-registration
0.7343	Intermediate Similarity	NPD4499	Approved
0.7321	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD6160	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD5417	Clinical (unspecified phase)
0.7311	Intermediate Similarity	NPD8396	Approved
0.7311	Intermediate Similarity	NPD8395	Approved
0.7311	Intermediate Similarity	NPD3814	Phase 1
0.7306	Intermediate Similarity	NPD6657	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD8073	Approved
0.7286	Intermediate Similarity	NPD1326	Approved
0.7286	Intermediate Similarity	NPD1325	Approved
0.7286	Intermediate Similarity	NPD4418	Discontinued
0.7276	Intermediate Similarity	NPD8363	Approved
0.7276	Intermediate Similarity	NPD8364	Approved
0.7246	Intermediate Similarity	NPD4948	Discontinued
0.7246	Intermediate Similarity	NPD2383	Phase 1
0.7243	Intermediate Similarity	NPD4511	Phase 1
0.724	Intermediate Similarity	NPD5903	Approved
0.724	Intermediate Similarity	NPD5902	Approved
0.7235	Intermediate Similarity	NPD7453	Approved
0.7235	Intermediate Similarity	NPD7452	Approved
0.7235	Intermediate Similarity	NPD7222	Phase 2
0.723	Intermediate Similarity	NPD2175	Phase 3
0.723	Intermediate Similarity	NPD2177	Approved
0.723	Intermediate Similarity	NPD2176	Approved
0.723	Intermediate Similarity	NPD1768	Approved
0.7222	Intermediate Similarity	NPD8098	Approved
0.7222	Intermediate Similarity	NPD5901	Discontinued
0.722	Intermediate Similarity	NPD8109	Clinical (unspecified phase)
0.722	Intermediate Similarity	NPD2092	Phase 2
0.722	Intermediate Similarity	NPD2095	Phase 2
0.722	Intermediate Similarity	NPD2094	Phase 2
0.722	Intermediate Similarity	NPD7878	Phase 2
0.7218	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD8358	Approved
0.7198	Intermediate Similarity	NPD7853	Phase 2
0.7196	Intermediate Similarity	NPD4500	Approved
0.7196	Intermediate Similarity	NPD4501	Approved
0.7195	Intermediate Similarity	NPD3243	Approved
0.7193	Intermediate Similarity	NPD7994	Phase 2
0.7193	Intermediate Similarity	NPD7268	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD8403	Phase 1
0.7186	Intermediate Similarity	NPD7558	Phase 2
0.7184	Intermediate Similarity	NPD2091	Phase 2
0.7184	Intermediate Similarity	NPD2096	Phase 2
0.7182	Intermediate Similarity	NPD5416	Discontinued
0.7178	Intermediate Similarity	NPD482	Approved
0.7176	Intermediate Similarity	NPD6176	Phase 1
0.7175	Intermediate Similarity	NPD5164	Discontinued
0.7171	Intermediate Similarity	NPD8466	Approved
0.7171	Intermediate Similarity	NPD8429	Approved
0.7171	Intermediate Similarity	NPD8465	Approved
0.7171	Intermediate Similarity	NPD8427	Approved
0.7171	Intermediate Similarity	NPD8428	Approved
0.7171	Intermediate Similarity	NPD8467	Approved
0.7162	Intermediate Similarity	NPD7710	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7955	Approved
0.716	Intermediate Similarity	NPD7956	Approved
0.7156	Intermediate Similarity	NPD6290	Phase 2
0.7156	Intermediate Similarity	NPD5429	Discontinued
0.715	Intermediate Similarity	NPD4118	Clinical (unspecified phase)
0.7149	Intermediate Similarity	NPD8096	Phase 3
0.7149	Intermediate Similarity	NPD8097	Phase 3
0.7149	Intermediate Similarity	NPD7069	Discontinued
0.7143	Intermediate Similarity	NPD4885	Approved
0.7143	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7137	Intermediate Similarity	NPD7716	Approved
0.7137	Intermediate Similarity	NPD7717	Approved
0.7136	Intermediate Similarity	NPD5596	Phase 2
0.7123	Intermediate Similarity	NPD2510	Approved
0.7123	Intermediate Similarity	NPD5658	Approved
0.7123	Intermediate Similarity	NPD3324	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD2509	Approved
0.7122	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD3259	Approved
0.7111	Intermediate Similarity	NPD6770	Approved
0.7106	Intermediate Similarity	NPD2921	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD5939	Approved
0.7104	Intermediate Similarity	NPD4502	Phase 2
0.7104	Intermediate Similarity	NPD5936	Approved
0.7103	Intermediate Similarity	NPD7889	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD6962	Phase 2
0.7098	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2920	Discontinued
0.7097	Intermediate Similarity	NPD6991	Approved
0.7091	Intermediate Similarity	NPD4506	Discontinued
0.7089	Intermediate Similarity	NPD6550	Discontinued
0.7081	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1038	Approved
0.7067	Intermediate Similarity	NPD7395	Discontinued
0.7061	Intermediate Similarity	NPD7708	Approved
0.7059	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD8426	Approved
0.7059	Intermediate Similarity	NPD8425	Approved
0.7059	Intermediate Similarity	NPD8460	Approved
0.7059	Intermediate Similarity	NPD8459	Approved
0.7054	Intermediate Similarity	NPD8160	Phase 2
0.7051	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7046	Intermediate Similarity	NPD6517	Phase 3
0.7045	Intermediate Similarity	NPD7672	Approved
0.7045	Intermediate Similarity	NPD7671	Approved
0.7043	Intermediate Similarity	NPD6292	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD6452	Discontinued
0.7039	Intermediate Similarity	NPD5897	Approved
0.7039	Intermediate Similarity	NPD5899	Approved
0.7039	Intermediate Similarity	NPD4373	Phase 2
0.7039	Intermediate Similarity	NPD5898	Approved
0.7035	Intermediate Similarity	NPD7194	Discontinued
0.7034	Intermediate Similarity	NPD8017	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD8016	Phase 3
0.7027	Intermediate Similarity	NPD5066	Phase 2
0.7027	Intermediate Similarity	NPD5067	Phase 2
0.7024	Intermediate Similarity	NPD6159	Phase 2
0.7018	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD8356	Approved
0.7016	Intermediate Similarity	NPD7803	Approved
0.7009	Intermediate Similarity	NPD4897	Phase 2
0.7004	Intermediate Similarity	NPD6242	Discontinued
0.7004	Intermediate Similarity	NPD7417	Discontinued
0.7	Intermediate Similarity	NPD1392	Approved
0.6996	Remote Similarity	NPD8093	Discontinued
0.6995	Remote Similarity	NPD802	Phase 2
0.6991	Remote Similarity	NPD3354	Phase 2
0.6991	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD6985	Discontinued
0.6987	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD4952	Phase 3
0.6982	Remote Similarity	NPD7825	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD7809	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD5912	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD5913	Phase 3
0.698	Remote Similarity	NPD5050	Approved
0.6978	Remote Similarity	NPD3393	Approved
0.6978	Remote Similarity	NPD3389	Approved
0.6978	Remote Similarity	NPD3394	Approved
0.6975	Remote Similarity	NPD6716	Phase 1
0.697	Remote Similarity	NPD8430	Approved
0.6968	Remote Similarity	NPD6376	Discontinued
0.6967	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD1534	Approved
0.6964	Remote Similarity	NPD8094	Discontinued
0.6963	Remote Similarity	NPD7944	Discontinued
0.6961	Remote Similarity	NPD750	Phase 2
0.6955	Remote Similarity	NPD7001	Phase 3
0.6946	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD5482	Discontinued
0.6939	Remote Similarity	NPD8255	Phase 2
0.6927	Remote Similarity	NPD5065	Approved
0.6926	Remote Similarity	NPD8463	Approved
0.6923	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.692	Remote Similarity	NPD3330	Phase 1
0.692	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD1304	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.691	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD8386	Phase 2
0.6907	Remote Similarity	NPD5891	Approved
0.6907	Remote Similarity	NPD4454	Phase 2
0.6906	Remote Similarity	NPD7998	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.69	Remote Similarity	NPD7726	Phase 1
0.6889	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD8359	Phase 2
0.6886	Remote Similarity	NPD3258	Approved
0.6884	Remote Similarity	NPD6590	Discontinued
0.6875	Remote Similarity	NPD6595	Phase 3
0.6872	Remote Similarity	NPD8406	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD4987	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD4520	Approved

Structure

CID74969 OpenBabel06191715412D 46 49 0 0 1 0 0 0 0 0999 V2000 -7.0177 -0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -3.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -2.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8807 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8263 -1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 1.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 1.2167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3263 -2.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8080 2.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6472 -3.6017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5154 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -2.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 0.9365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2710 -1.9540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8383 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 -3.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -3.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -0.2327 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -3.5466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -0.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -2.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 2.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -4.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -4.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 12 1 0 0 0 0 10 24 2 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 27 1 0 0 0 0 18 29 1 0 0 0 0 18 31 1 0 0 0 0 20 2 1 6 0 0 0 21 3 1 1 0 0 0 21 33 1 0 0 0 0 22 4 1 6 0 0 0 22 46 1 0 0 0 0 23 5 1 6 0 0 0 23 34 1 0 0 0 0 23 37 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 32 2 0 0 0 0 28 38 1 0 0 0 0 29 24 1 6 0 0 0 29 39 1 0 0 0 0 30 17 1 1 0 0 0 30 35 1 0 0 0 0 30 40 1 0 0 0 0 31 42 2 0 0 0 0 31 46 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 33 37 2 3 0 0 0 33 43 1 0 0 0 0 34 40 2 3 0 0 0 34 44 1 0 0 0 0 35 39 2 3 0 0 0 35 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25180964
ChEMBL	CHEMBL1765398
ZINC

Physicochemical Properties

Molecular Weight:	694.24
ALogP:	1.1205
MLogP:	4.1
XLogP:	6.478
# Rotatable Bonds:	13
Polar Surface Area:	160.09
# H-Bond Aceptor:	9
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	46

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