NPASS Natural Product

Natural Product: NPC214188

Natural Product ID:	NPC214188
Common Name:	Bastadin 11
IUPAC Name:
Synonyms:	Bastadin 11
Molecular Formula:	C34H26Br4N4O8
Standard InCHIKey:	RBCRIVNEAVWDIU-HIHPLZGUSA-N
Standard InCHI:	InChI=1S/C34H26Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-33(45)25(41-47)13-19-11-23(37)32(24(38)12-19)50-30-16-20(10-22(36)31(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45)/b7-5+,41-25+,42-26+
Canonical SMILES:	O/N=C/1Cc2cc(Br)c(c(c2)Br)Oc2cc(C/C(=NO)/C(=N/C=C/c3ccc(Oc4cc(CCN=C1O)ccc4O)c(Br)c3)O)cc(c2O)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
NPO16920	Ianthella basta	Species	Ianthellidae	Eukaryota				PMID[23249297]

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50	=	38		19368377
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	53	nM	9392875
NPT1864	Cell Line	L5178Y	Mus musculus	IC50	=	3700	nM	23675610

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 NPC214188 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	318
0.1-0.2	1727
0.2-0.3	9087
0.3-0.4	4555
0.4-0.5	6447
0.5-0.6	7479
0.6-0.7	1194
0.7-0.8	55
0.8-0.85	0
0.85-0.9	3
0.9-0.95	11
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC301941
1.0	High Similarity	NPC74618
0.9877	High Similarity	NPC290534
0.9815	High Similarity	NPC126128
0.9815	High Similarity	NPC473462
0.9815	High Similarity	NPC110454
0.9815	High Similarity	NPC298981
0.9815	High Similarity	NPC207819
0.9759	High Similarity	NPC144823
0.9753	High Similarity	NPC226001
0.9753	High Similarity	NPC469979
0.9691	High Similarity	NPC225130
0.9576	High Similarity	NPC475396
0.9353	High Similarity	NPC473409
0.9353	High Similarity	NPC141405
0.9353	High Similarity	NPC82741
0.931	High Similarity	NPC469731
0.9294	High Similarity	NPC471591
0.9235	High Similarity	NPC49172
0.9222	High Similarity	NPC475615
0.9086	High Similarity	NPC469721
0.907	High Similarity	NPC475658
0.907	High Similarity	NPC473892
0.9017	High Similarity	NPC470951
0.8947	High Similarity	NPC475283
0.8947	High Similarity	NPC152205
0.8681	High Similarity	NPC156055
0.7927	Intermediate Similarity	NPC474128
0.787	Intermediate Similarity	NPC258222
0.7824	Intermediate Similarity	NPC475432
0.7688	Intermediate Similarity	NPC156311
0.7665	Intermediate Similarity	NPC100478
0.7665	Intermediate Similarity	NPC222039
0.7644	Intermediate Similarity	NPC473738
0.7636	Intermediate Similarity	NPC213471
0.7593	Intermediate Similarity	NPC475735
0.7531	Intermediate Similarity	NPC474091
0.7457	Intermediate Similarity	NPC109968
0.7455	Intermediate Similarity	NPC303993
0.743	Intermediate Similarity	NPC179250
0.743	Intermediate Similarity	NPC50380
0.7427	Intermediate Similarity	NPC5462
0.7378	Intermediate Similarity	NPC114102
0.7345	Intermediate Similarity	NPC107602
0.7333	Intermediate Similarity	NPC214869
0.7314	Intermediate Similarity	NPC47672
0.731	Intermediate Similarity	NPC135349
0.731	Intermediate Similarity	NPC78530
0.7308	Intermediate Similarity	NPC90984
0.7299	Intermediate Similarity	NPC471032
0.7299	Intermediate Similarity	NPC470935
0.7263	Intermediate Similarity	NPC123848
0.7262	Intermediate Similarity	NPC309667
0.7241	Intermediate Similarity	NPC115144
0.7241	Intermediate Similarity	NPC277857
0.7212	Intermediate Similarity	NPC99280
0.7212	Intermediate Similarity	NPC195749
0.7212	Intermediate Similarity	NPC52029
0.7212	Intermediate Similarity	NPC35961
0.7191	Intermediate Similarity	NPC233926
0.7175	Intermediate Similarity	NPC127402
0.7169	Intermediate Similarity	NPC473724
0.7152	Intermediate Similarity	NPC155838
0.7143	Intermediate Similarity	NPC120114
0.7143	Intermediate Similarity	NPC71888
0.7102	Intermediate Similarity	NPC76412
0.7091	Intermediate Similarity	NPC186898
0.7091	Intermediate Similarity	NPC251571
0.7091	Intermediate Similarity	NPC153990
0.7037	Intermediate Similarity	NPC32064
0.703	Intermediate Similarity	NPC304630
0.703	Intermediate Similarity	NPC156854
0.703	Intermediate Similarity	NPC134431
0.703	Intermediate Similarity	NPC17837
0.703	Intermediate Similarity	NPC301713
0.7024	Intermediate Similarity	NPC130595
0.7024	Intermediate Similarity	NPC93882
0.7018	Intermediate Similarity	NPC312770
0.7018	Intermediate Similarity	NPC14600
0.7018	Intermediate Similarity	NPC204848
0.7018	Intermediate Similarity	NPC160607
0.7018	Intermediate Similarity	NPC41473
0.6982	Remote Similarity	NPC285078
0.6982	Remote Similarity	NPC6854
0.6982	Remote Similarity	NPC313737
0.6977	Remote Similarity	NPC299583
0.6959	Remote Similarity	NPC475132
0.6959	Remote Similarity	NPC474587
0.6941	Remote Similarity	NPC218530
0.6935	Remote Similarity	NPC317272
0.6935	Remote Similarity	NPC42549
0.6935	Remote Similarity	NPC250846
0.6935	Remote Similarity	NPC256012
0.6935	Remote Similarity	NPC268503
0.6935	Remote Similarity	NPC240841
0.6931	Remote Similarity	NPC254581
0.6927	Remote Similarity	NPC7398
0.6919	Remote Similarity	NPC475293
0.6914	Remote Similarity	NPC470472
0.6906	Remote Similarity	NPC56635
0.6905	Remote Similarity	NPC210655
0.6893	Remote Similarity	NPC245974
0.6891	Remote Similarity	NPC138083
0.6879	Remote Similarity	NPC296898
0.6875	Remote Similarity	NPC247298
0.6864	Remote Similarity	NPC308885
0.6864	Remote Similarity	NPC255550
0.6856	Remote Similarity	NPC276120
0.6853	Remote Similarity	NPC318805
0.6853	Remote Similarity	NPC41122
0.6852	Remote Similarity	NPC268572
0.6851	Remote Similarity	NPC275027
0.6825	Remote Similarity	NPC164608
0.6796	Remote Similarity	NPC52475
0.6789	Remote Similarity	NPC108434
0.6789	Remote Similarity	NPC475215
0.6786	Remote Similarity	NPC234069
0.6784	Remote Similarity	NPC73656
0.6784	Remote Similarity	NPC474134
0.6784	Remote Similarity	NPC131128
0.6784	Remote Similarity	NPC85381
0.6758	Remote Similarity	NPC18614
0.6751	Remote Similarity	NPC29531
0.6751	Remote Similarity	NPC64140
0.6751	Remote Similarity	NPC174122
0.6748	Remote Similarity	NPC38483
0.6743	Remote Similarity	NPC477838
0.6743	Remote Similarity	NPC477837
0.6734	Remote Similarity	NPC227953
0.6728	Remote Similarity	NPC86947
0.672	Remote Similarity	NPC38980
0.6716	Remote Similarity	NPC234318
0.6705	Remote Similarity	NPC256307
0.6705	Remote Similarity	NPC66840
0.6705	Remote Similarity	NPC141023
0.67	Remote Similarity	NPC202866
0.6687	Remote Similarity	NPC122009
0.6686	Remote Similarity	NPC163810
0.6685	Remote Similarity	NPC182119
0.6684	Remote Similarity	NPC77435
0.6684	Remote Similarity	NPC259071
0.6667	Remote Similarity	NPC8577
0.6667	Remote Similarity	NPC83279
0.6667	Remote Similarity	NPC470372
0.6667	Remote Similarity	NPC88896
0.665	Remote Similarity	NPC249113
0.6648	Remote Similarity	NPC152947
0.6648	Remote Similarity	NPC189724
0.6648	Remote Similarity	NPC83289
0.6648	Remote Similarity	NPC212850
0.6646	Remote Similarity	NPC44270
0.6646	Remote Similarity	NPC86007
0.6633	Remote Similarity	NPC30779
0.6629	Remote Similarity	NPC470470
0.6629	Remote Similarity	NPC474673
0.6628	Remote Similarity	NPC474753
0.6626	Remote Similarity	NPC283468
0.6618	Remote Similarity	NPC471337
0.661	Remote Similarity	NPC262189
0.6609	Remote Similarity	NPC470471
0.6609	Remote Similarity	NPC245386
0.6599	Remote Similarity	NPC121571
0.6599	Remote Similarity	NPC8093
0.6597	Remote Similarity	NPC66573
0.6591	Remote Similarity	NPC474390
0.6591	Remote Similarity	NPC271942
0.659	Remote Similarity	NPC189482
0.6588	Remote Similarity	NPC202776
0.6585	Remote Similarity	NPC104124
0.6582	Remote Similarity	NPC286119
0.6568	Remote Similarity	NPC110131
0.6568	Remote Similarity	NPC220311
0.6567	Remote Similarity	NPC471338
0.6567	Remote Similarity	NPC474678
0.6566	Remote Similarity	NPC153580
0.6566	Remote Similarity	NPC47769
0.6566	Remote Similarity	NPC174607
0.6566	Remote Similarity	NPC170824
0.6566	Remote Similarity	NPC196371
0.6566	Remote Similarity	NPC226737
0.6566	Remote Similarity	NPC299939
0.6559	Remote Similarity	NPC247639
0.6559	Remote Similarity	NPC25084
0.6557	Remote Similarity	NPC478189
0.6554	Remote Similarity	NPC260842
0.6554	Remote Similarity	NPC55947
0.6548	Remote Similarity	NPC311973
0.6548	Remote Similarity	NPC239824
0.6548	Remote Similarity	NPC290582
0.6548	Remote Similarity	NPC229373
0.6548	Remote Similarity	NPC54654
0.6548	Remote Similarity	NPC251735
0.6548	Remote Similarity	NPC328155
0.6548	Remote Similarity	NPC285931
0.6548	Remote Similarity	NPC223690
0.6548	Remote Similarity	NPC181796
0.6548	Remote Similarity	NPC217748
0.6548	Remote Similarity	NPC279228
0.6548	Remote Similarity	NPC49075
0.6548	Remote Similarity	NPC15414

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC214188 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	203
0.1-0.2	828
0.2-0.3	1219
0.3-0.4	2728
0.4-0.5	2586
0.5-0.6	1444
0.6-0.7	152
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
0.7024	Intermediate Similarity	NPD2674	Phase 3
0.6935	Remote Similarity	NPD4010	Discontinued
0.6914	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6331	Phase 2
0.6864	Remote Similarity	NPD3145	Approved
0.6864	Remote Similarity	NPD3144	Approved
0.6816	Remote Similarity	NPD8095	Phase 1
0.676	Remote Similarity	NPD4123	Phase 3
0.6705	Remote Similarity	NPD7153	Discontinued
0.6686	Remote Similarity	NPD2161	Phase 2
0.6615	Remote Similarity	NPD2802	Phase 3
0.6595	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.659	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6576	Remote Similarity	NPD4675	Approved
0.6576	Remote Similarity	NPD4678	Approved
0.6559	Remote Similarity	NPD5773	Approved
0.6559	Remote Similarity	NPD5772	Approved
0.655	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD8053	Approved
0.6548	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD8054	Approved
0.6541	Remote Similarity	NPD3778	Approved
0.6538	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7526	Approved
0.6538	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD52	Approved
0.6532	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD2122	Discontinued
0.6494	Remote Similarity	NPD1558	Phase 1
0.6484	Remote Similarity	NPD4739	Approved
0.648	Remote Similarity	NPD4162	Approved
0.6474	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD7833	Phase 2
0.6455	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD7831	Phase 2
0.6437	Remote Similarity	NPD7477	Discontinued
0.6433	Remote Similarity	NPD6584	Phase 3
0.6432	Remote Similarity	NPD4005	Discontinued
0.6425	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD5241	Discontinued
0.6389	Remote Similarity	NPD3060	Approved
0.6379	Remote Similarity	NPD5718	Phase 2
0.6373	Remote Similarity	NPD4083	Discontinued
0.6368	Remote Similarity	NPD8070	Approved
0.6348	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD6030	Approved
0.6324	Remote Similarity	NPD6031	Approved
0.6316	Remote Similarity	NPD2922	Phase 1
0.6316	Remote Similarity	NPD7773	Phase 2
0.631	Remote Similarity	NPD3296	Phase 1
0.6308	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD5110	Phase 2
0.6286	Remote Similarity	NPD5111	Phase 2
0.6286	Remote Similarity	NPD5109	Approved
0.6278	Remote Similarity	NPD1375	Discontinued
0.6257	Remote Similarity	NPD6582	Phase 2
0.6257	Remote Similarity	NPD1669	Approved
0.6257	Remote Similarity	NPD6583	Phase 3
0.6243	Remote Similarity	NPD7451	Discontinued
0.6243	Remote Similarity	NPD7037	Approved
0.6221	Remote Similarity	NPD5310	Approved
0.6221	Remote Similarity	NPD5311	Approved
0.6211	Remote Similarity	NPD2977	Approved
0.6211	Remote Similarity	NPD2978	Approved
0.6207	Remote Similarity	NPD4993	Discontinued
0.6205	Remote Similarity	NPD6688	Approved
0.6205	Remote Similarity	NPD6687	Approved
0.6201	Remote Similarity	NPD6895	Approved
0.6201	Remote Similarity	NPD6896	Approved
0.6196	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD8251	Approved
0.6193	Remote Similarity	NPD8099	Discontinued
0.6193	Remote Similarity	NPD8252	Approved
0.619	Remote Similarity	NPD6072	Discontinued
0.6185	Remote Similarity	NPD3053	Approved
0.6185	Remote Similarity	NPD3055	Approved
0.6173	Remote Similarity	NPD2489	Approved
0.6173	Remote Similarity	NPD27	Approved
0.6171	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.617	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD1169	Approved
0.6162	Remote Similarity	NPD8156	Discontinued
0.6159	Remote Similarity	NPD228	Approved
0.6158	Remote Similarity	NPD5722	Discontinued
0.6154	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD5641	Discontinued
0.6145	Remote Similarity	NPD2653	Approved
0.6129	Remote Similarity	NPD3985	Discontinued
0.6129	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD7020	Approved
0.6129	Remote Similarity	NPD7019	Approved
0.6127	Remote Similarity	NPD7906	Approved
0.6121	Remote Similarity	NPD821	Approved
0.612	Remote Similarity	NPD4236	Phase 3
0.612	Remote Similarity	NPD4237	Approved
0.6117	Remote Similarity	NPD4003	Phase 3
0.6114	Remote Similarity	NPD4055	Discovery
0.6114	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD2804	Phase 1
0.6105	Remote Similarity	NPD7438	Suspended
0.6102	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD3656	Approved
0.6099	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6096	Remote Similarity	NPD2183	Approved
0.6096	Remote Similarity	NPD2184	Approved
0.6085	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.6085	Remote Similarity	NPD5811	Approved
0.6071	Remote Similarity	NPD7608	Discontinued
0.6071	Remote Similarity	NPD3051	Approved
0.6071	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6069	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD2157	Approved
0.6054	Remote Similarity	NPD3692	Discontinued
0.6053	Remote Similarity	NPD6502	Phase 2
0.6045	Remote Similarity	NPD3027	Phase 3
0.6043	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6043	Remote Similarity	NPD4584	Approved
0.6042	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6041	Remote Similarity	NPD2969	Approved
0.6041	Remote Similarity	NPD2970	Approved
0.604	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD1613	Approved
0.6034	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD2459	Approved
0.6033	Remote Similarity	NPD2460	Phase 3
0.6033	Remote Similarity	NPD5177	Phase 3
0.6033	Remote Similarity	NPD2458	Approved
0.6032	Remote Similarity	NPD3686	Approved
0.6032	Remote Similarity	NPD3687	Approved
0.6032	Remote Similarity	NPD2883	Discontinued
0.6031	Remote Similarity	NPD5604	Discontinued
0.6024	Remote Similarity	NPD9377	Approved
0.6024	Remote Similarity	NPD9379	Approved
0.6023	Remote Similarity	NPD1712	Approved
0.6021	Remote Similarity	NPD980	Clinical (unspecified phase)
0.6017	Remote Similarity	NPD8398	Clinical (unspecified phase)
0.6012	Remote Similarity	NPD2235	Phase 2
0.6012	Remote Similarity	NPD2231	Phase 2
0.6011	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.601	Remote Similarity	NPD7546	Discontinued
0.601	Remote Similarity	NPD4577	Approved
0.601	Remote Similarity	NPD4578	Approved
0.601	Remote Similarity	NPD6063	Approved
0.6	Remote Similarity	NPD4663	Approved
0.6	Remote Similarity	NPD4873	Discontinued
0.599	Remote Similarity	NPD7039	Approved
0.599	Remote Similarity	NPD7038	Approved
0.5989	Remote Similarity	NPD6087	Phase 1
0.5989	Remote Similarity	NPD7425	Clinical (unspecified phase)
0.5989	Remote Similarity	NPD4108	Discontinued
0.5989	Remote Similarity	NPD2752	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD5283	Phase 1
0.5979	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.5978	Remote Similarity	NPD839	Approved
0.5978	Remote Similarity	NPD840	Approved
0.5978	Remote Similarity	NPD1423	Approved
0.5968	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD3054	Approved
0.5967	Remote Similarity	NPD5314	Approved
0.5967	Remote Similarity	NPD3052	Approved
0.5967	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.5959	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.5957	Remote Similarity	NPD7447	Phase 1
0.5957	Remote Similarity	NPD2874	Phase 2
0.5957	Remote Similarity	NPD3536	Discontinued
0.5955	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.5949	Remote Similarity	NPD3453	Discontinued
0.5945	Remote Similarity	NPD7672	Approved
0.5945	Remote Similarity	NPD7671	Approved
0.5944	Remote Similarity	NPD3061	Approved
0.5944	Remote Similarity	NPD3062	Approved
0.5944	Remote Similarity	NPD3059	Approved
0.5942	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.5942	Remote Similarity	NPD2845	Phase 2
0.5942	Remote Similarity	NPD2843	Phase 2
0.5941	Remote Similarity	NPD6184	Discontinued
0.5941	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.5939	Remote Similarity	NPD2821	Approved
0.5938	Remote Similarity	NPD4772	Phase 2
0.5938	Remote Similarity	NPD4773	Phase 2
0.5936	Remote Similarity	NPD7124	Phase 2
0.5936	Remote Similarity	NPD3845	Phase 1
0.5932	Remote Similarity	NPD2407	Clinical (unspecified phase)
0.5931	Remote Similarity	NPD3337	Discontinued
0.5931	Remote Similarity	NPD7313	Approved
0.5931	Remote Similarity	NPD7310	Approved
0.5931	Remote Similarity	NPD7312	Approved
0.5931	Remote Similarity	NPD7311	Approved
0.593	Remote Similarity	NPD2667	Approved
0.593	Remote Similarity	NPD2668	Approved
0.5928	Remote Similarity	NPD2296	Approved
0.5924	Remote Similarity	NPD4604	Approved

Structure

NPC214188 OpenBabel07101718322D 50 54 0 0 0 0 0 0 0 0999 V2000 5.6899 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -4.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -3.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 -0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -3.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -4.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -3.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -3.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -0.4424 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -4.3067 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 -5.9365 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -5.4210 0.0000 Br 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 4.6304 -2.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -4.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -0.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 2.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -1.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -3.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -0.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 -5.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -1.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 0.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -3.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 20 2 0 0 0 0 10 22 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 24 2 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 2 0 0 0 0 21 28 2 0 0 0 0 21 35 1 0 0 0 0 22 31 2 0 0 0 0 22 36 1 0 0 0 0 23 32 2 0 0 0 0 23 37 1 0 0 0 0 24 32 1 0 0 0 0 24 38 1 0 0 0 0 25 33 1 0 0 0 0 25 41 2 0 0 0 0 26 34 1 0 0 0 0 26 42 2 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 49 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 44 1 0 0 0 0 32 50 1 0 0 0 0 33 40 2 3 0 0 0 33 45 1 0 0 0 0 34 39 2 3 0 0 0 34 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9832863
ChEMBL	CHEMBL2331573
ZINC

Physicochemical Properties

Molecular Weight:	933.85
ALogP:	1.2237
MLogP:	3.44
XLogP:	8.197
# Rotatable Bonds:	10
Polar Surface Area:	189.28
# H-Bond Aceptor:	4
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	50

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