NPASS Natural Product

Natural Product: NPC144823

Natural Product ID:	NPC144823
Common Name:	n.a.
IUPAC Name:
Synonyms:	15-O-Sulfonatobastadin 11
Molecular Formula:	C34H26Br4N4O11S
Standard InCHIKey:	ZTKIGVVADIRILR-HIHPLZGUSA-N
Standard InCHI:	InChI=1S/C34H26Br4N4O11S/c35-21-9-17-1-3-27(21)51-29-15-18(2-4-28(29)53-54(48,49)50)6-8-40-33(44)25(41-46)13-19-11-23(37)32(24(38)12-19)52-30-16-20(10-22(36)31(30)43)14-26(42-47)34(45)39-7-5-17/h1-5,7,9-12,15-16,43,46-47H,6,8,13-14H2,(H,39,45)(H,40,44)(H,48,49,50)/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)ccc4OS(=O)(=O)O)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
NPO7516	Ianthella flabelliformis	Species	Ianthellidae	Eukaryota		Australia		PMID[20575589]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	87	%	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified		Inhibition	=	57	%	DrugMatrix in vivo data: Pathology

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 NPC144823 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	336
0.1-0.2	1832
0.2-0.3	9627
0.3-0.4	4130
0.4-0.5	7451
0.5-0.6	6630
0.6-0.7	816
0.7-0.8	40
0.8-0.85	1
0.85-0.9	5
0.9-0.95	9
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9759	High Similarity	NPC214188
0.9759	High Similarity	NPC74618
0.9759	High Similarity	NPC301941
0.9639	High Similarity	NPC290534
0.9578	High Similarity	NPC110454
0.9578	High Similarity	NPC126128
0.9578	High Similarity	NPC207819
0.9578	High Similarity	NPC473462
0.9578	High Similarity	NPC298981
0.954	High Similarity	NPC469731
0.9518	High Similarity	NPC226001
0.9518	High Similarity	NPC469979
0.9461	High Similarity	NPC475615
0.9458	High Similarity	NPC225130
0.9349	High Similarity	NPC475396
0.9314	High Similarity	NPC469721
0.9138	High Similarity	NPC473409
0.9138	High Similarity	NPC82741
0.9138	High Similarity	NPC141405
0.908	High Similarity	NPC471591
0.9023	High Similarity	NPC49172
0.8864	High Similarity	NPC475658
0.8864	High Similarity	NPC473892
0.8851	High Similarity	NPC152205
0.8851	High Similarity	NPC475283
0.8814	High Similarity	NPC470951
0.8495	Intermediate Similarity	NPC156055
0.7874	Intermediate Similarity	NPC473738
0.7738	Intermediate Similarity	NPC474128
0.7688	Intermediate Similarity	NPC258222
0.7644	Intermediate Similarity	NPC475432
0.7514	Intermediate Similarity	NPC156311
0.7485	Intermediate Similarity	NPC222039
0.7485	Intermediate Similarity	NPC100478
0.7456	Intermediate Similarity	NPC213471
0.741	Intermediate Similarity	NPC475735
0.7349	Intermediate Similarity	NPC474091
0.7288	Intermediate Similarity	NPC109968
0.7278	Intermediate Similarity	NPC303993
0.7268	Intermediate Similarity	NPC50380
0.7268	Intermediate Similarity	NPC179250
0.7257	Intermediate Similarity	NPC5462
0.7202	Intermediate Similarity	NPC114102
0.7198	Intermediate Similarity	NPC123848
0.7193	Intermediate Similarity	NPC474587
0.7193	Intermediate Similarity	NPC309667
0.7193	Intermediate Similarity	NPC475132
0.7182	Intermediate Similarity	NPC107602
0.716	Intermediate Similarity	NPC214869
0.7151	Intermediate Similarity	NPC475293
0.7151	Intermediate Similarity	NPC47672
0.7151	Intermediate Similarity	NPC90984
0.7143	Intermediate Similarity	NPC78530
0.7143	Intermediate Similarity	NPC135349
0.7135	Intermediate Similarity	NPC471032
0.7135	Intermediate Similarity	NPC470935
0.7079	Intermediate Similarity	NPC115144
0.7079	Intermediate Similarity	NPC277857
0.7076	Intermediate Similarity	NPC71888
0.7076	Intermediate Similarity	NPC120114
0.7041	Intermediate Similarity	NPC99280
0.7041	Intermediate Similarity	NPC52029
0.7041	Intermediate Similarity	NPC195749
0.7041	Intermediate Similarity	NPC35961
0.7033	Intermediate Similarity	NPC233926
0.7017	Intermediate Similarity	NPC127402
0.7	Intermediate Similarity	NPC473724
0.6982	Remote Similarity	NPC155838
0.6944	Remote Similarity	NPC76412
0.6923	Remote Similarity	NPC251571
0.6923	Remote Similarity	NPC186898
0.6923	Remote Similarity	NPC153990
0.6891	Remote Similarity	NPC32064
0.6864	Remote Similarity	NPC156854
0.6864	Remote Similarity	NPC301713
0.6864	Remote Similarity	NPC17837
0.6864	Remote Similarity	NPC304630
0.6864	Remote Similarity	NPC134431
0.686	Remote Similarity	NPC130595
0.686	Remote Similarity	NPC93882
0.6857	Remote Similarity	NPC41473
0.6857	Remote Similarity	NPC312770
0.6857	Remote Similarity	NPC160607
0.6857	Remote Similarity	NPC204848
0.6857	Remote Similarity	NPC14600
0.6821	Remote Similarity	NPC6854
0.6821	Remote Similarity	NPC313737
0.6821	Remote Similarity	NPC285078
0.6818	Remote Similarity	NPC299583
0.6796	Remote Similarity	NPC254581
0.6789	Remote Similarity	NPC250846
0.6789	Remote Similarity	NPC317272
0.6789	Remote Similarity	NPC42549
0.6789	Remote Similarity	NPC268503
0.6789	Remote Similarity	NPC256012
0.6789	Remote Similarity	NPC240841
0.6782	Remote Similarity	NPC218530
0.6776	Remote Similarity	NPC7398
0.676	Remote Similarity	NPC470472
0.6757	Remote Similarity	NPC56635
0.6751	Remote Similarity	NPC138083
0.6744	Remote Similarity	NPC210655
0.674	Remote Similarity	NPC245974
0.6723	Remote Similarity	NPC296898
0.6722	Remote Similarity	NPC247298
0.6717	Remote Similarity	NPC276120
0.6716	Remote Similarity	NPC41122
0.6716	Remote Similarity	NPC318805
0.6705	Remote Similarity	NPC255550
0.6705	Remote Similarity	NPC308885
0.6703	Remote Similarity	NPC275027
0.6687	Remote Similarity	NPC268572
0.6684	Remote Similarity	NPC164608
0.665	Remote Similarity	NPC234069
0.665	Remote Similarity	NPC85381
0.6649	Remote Similarity	NPC475215
0.6649	Remote Similarity	NPC108434
0.6649	Remote Similarity	NPC52475
0.6629	Remote Similarity	NPC131128
0.6629	Remote Similarity	NPC163810
0.6629	Remote Similarity	NPC474134
0.6629	Remote Similarity	NPC73656
0.6617	Remote Similarity	NPC174122
0.6617	Remote Similarity	NPC29531
0.6617	Remote Similarity	NPC64140
0.6613	Remote Similarity	NPC18614
0.6601	Remote Similarity	NPC227953
0.6592	Remote Similarity	NPC477837
0.6592	Remote Similarity	NPC477838
0.6587	Remote Similarity	NPC38483
0.6585	Remote Similarity	NPC234318
0.6579	Remote Similarity	NPC38980
0.6575	Remote Similarity	NPC477800
0.6575	Remote Similarity	NPC477799
0.6575	Remote Similarity	NPC477794
0.6571	Remote Similarity	NPC166624
0.6569	Remote Similarity	NPC202866
0.6566	Remote Similarity	NPC86947
0.6554	Remote Similarity	NPC256307
0.6554	Remote Similarity	NPC66840
0.6554	Remote Similarity	NPC141023
0.655	Remote Similarity	NPC259071
0.655	Remote Similarity	NPC77435
0.6541	Remote Similarity	NPC182119
0.6534	Remote Similarity	NPC184465
0.6532	Remote Similarity	NPC202776
0.6527	Remote Similarity	NPC122009
0.6522	Remote Similarity	NPC88896
0.6519	Remote Similarity	NPC8577
0.6519	Remote Similarity	NPC470372
0.6517	Remote Similarity	NPC249113
0.6509	Remote Similarity	NPC83279
0.6505	Remote Similarity	NPC152947
0.65	Remote Similarity	NPC30779
0.65	Remote Similarity	NPC83289
0.65	Remote Similarity	NPC212850
0.65	Remote Similarity	NPC189724
0.649	Remote Similarity	NPC471337
0.6488	Remote Similarity	NPC86007
0.6488	Remote Similarity	NPC44270
0.648	Remote Similarity	NPC470470
0.648	Remote Similarity	NPC474673
0.6477	Remote Similarity	NPC474753
0.6471	Remote Similarity	NPC136543
0.6468	Remote Similarity	NPC121571
0.6468	Remote Similarity	NPC8093
0.6467	Remote Similarity	NPC283468
0.6464	Remote Similarity	NPC262189
0.6462	Remote Similarity	NPC66573
0.6461	Remote Similarity	NPC245386
0.6461	Remote Similarity	NPC470471
0.645	Remote Similarity	NPC286119
0.6444	Remote Similarity	NPC271942
0.6444	Remote Similarity	NPC474390
0.6441	Remote Similarity	NPC189482
0.6439	Remote Similarity	NPC474678
0.6439	Remote Similarity	NPC471338
0.6436	Remote Similarity	NPC174607
0.6429	Remote Similarity	NPC286337
0.6429	Remote Similarity	NPC104124
0.6421	Remote Similarity	NPC25084
0.6421	Remote Similarity	NPC247639
0.6418	Remote Similarity	NPC290582
0.6418	Remote Similarity	NPC290005
0.6418	Remote Similarity	NPC251735
0.6418	Remote Similarity	NPC258657
0.6418	Remote Similarity	NPC239824
0.6418	Remote Similarity	NPC223690
0.6418	Remote Similarity	NPC217748
0.6418	Remote Similarity	NPC185639
0.6418	Remote Similarity	NPC229373
0.6418	Remote Similarity	NPC90998
0.6418	Remote Similarity	NPC15414
0.6418	Remote Similarity	NPC181796
0.6418	Remote Similarity	NPC42663
0.6418	Remote Similarity	NPC8836
0.6418	Remote Similarity	NPC279228
0.6418	Remote Similarity	NPC285931
0.6418	Remote Similarity	NPC182052
0.6418	Remote Similarity	NPC7715

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC144823 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	210
0.1-0.2	841
0.2-0.3	1235
0.3-0.4	2846
0.4-0.5	2614
0.5-0.6	1314
0.6-0.7	101
0.7-0.8	0
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
0.686	Remote Similarity	NPD2674	Phase 3
0.6789	Remote Similarity	NPD4010	Discontinued
0.676	Remote Similarity	NPD6331	Phase 2
0.676	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD3144	Approved
0.6705	Remote Similarity	NPD3145	Approved
0.6683	Remote Similarity	NPD8095	Phase 1
0.6612	Remote Similarity	NPD4123	Phase 3
0.6556	Remote Similarity	NPD7153	Discontinued
0.6536	Remote Similarity	NPD2161	Phase 2
0.6482	Remote Similarity	NPD2802	Phase 3
0.6455	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD4678	Approved
0.6436	Remote Similarity	NPD4675	Approved
0.6432	Remote Similarity	NPD4739	Approved
0.6421	Remote Similarity	NPD5772	Approved
0.6421	Remote Similarity	NPD5773	Approved
0.6418	Remote Similarity	NPD8053	Approved
0.6418	Remote Similarity	NPD8054	Approved
0.6402	Remote Similarity	NPD3778	Approved
0.64	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD7526	Approved
0.6398	Remote Similarity	NPD52	Approved
0.6398	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2122	Discontinued
0.6348	Remote Similarity	NPD1558	Phase 1
0.634	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD4162	Approved
0.6321	Remote Similarity	NPD7831	Phase 2
0.6321	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD7833	Phase 2
0.6296	Remote Similarity	NPD4005	Discontinued
0.6292	Remote Similarity	NPD7477	Discontinued
0.6286	Remote Similarity	NPD6584	Phase 3
0.6284	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.627	Remote Similarity	NPD5241	Discontinued
0.625	Remote Similarity	NPD3060	Approved
0.6244	Remote Similarity	NPD4083	Discontinued
0.6237	Remote Similarity	NPD8070	Approved
0.6236	Remote Similarity	NPD5718	Phase 2
0.6209	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.619	Remote Similarity	NPD6030	Approved
0.619	Remote Similarity	NPD6031	Approved
0.6186	Remote Similarity	NPD7773	Phase 2
0.6181	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6178	Remote Similarity	NPD3296	Phase 1
0.6171	Remote Similarity	NPD2922	Phase 1
0.617	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.617	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD7438	Suspended
0.6145	Remote Similarity	NPD5109	Approved
0.6145	Remote Similarity	NPD5110	Phase 2
0.6145	Remote Similarity	NPD5111	Phase 2
0.6141	Remote Similarity	NPD1375	Discontinued
0.6114	Remote Similarity	NPD6582	Phase 2
0.6114	Remote Similarity	NPD1669	Approved
0.6114	Remote Similarity	NPD6583	Phase 3
0.6108	Remote Similarity	NPD7037	Approved
0.6102	Remote Similarity	NPD7451	Discontinued
0.6082	Remote Similarity	NPD2977	Approved
0.6082	Remote Similarity	NPD2978	Approved
0.608	Remote Similarity	NPD5311	Approved
0.608	Remote Similarity	NPD6687	Approved
0.608	Remote Similarity	NPD5310	Approved
0.608	Remote Similarity	NPD6688	Approved
0.607	Remote Similarity	NPD8099	Discontinued
0.607	Remote Similarity	NPD8252	Approved
0.607	Remote Similarity	NPD8251	Approved
0.6067	Remote Similarity	NPD4993	Discontinued
0.6066	Remote Similarity	NPD6895	Approved
0.6066	Remote Similarity	NPD6896	Approved
0.6064	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD6072	Discontinued
0.605	Remote Similarity	NPD2489	Approved
0.605	Remote Similarity	NPD27	Approved
0.6045	Remote Similarity	NPD3055	Approved
0.6045	Remote Similarity	NPD3053	Approved
0.6042	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.604	Remote Similarity	NPD8156	Discontinued
0.6034	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD1169	Approved
0.6031	Remote Similarity	NPD5722	Discontinued
0.6029	Remote Similarity	NPD5641	Discontinued
0.6022	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6012	Remote Similarity	NPD228	Approved
0.6011	Remote Similarity	NPD2653	Approved
0.601	Remote Similarity	NPD7906	Approved
0.6	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3985	Discontinued
0.6	Remote Similarity	NPD7019	Approved
0.6	Remote Similarity	NPD7020	Approved
0.5991	Remote Similarity	NPD2804	Phase 1
0.599	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.599	Remote Similarity	NPD5604	Discontinued
0.599	Remote Similarity	NPD4055	Discovery
0.599	Remote Similarity	NPD4003	Phase 3
0.5989	Remote Similarity	NPD4236	Phase 3
0.5989	Remote Similarity	NPD4237	Approved
0.5978	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.5976	Remote Similarity	NPD821	Approved
0.5969	Remote Similarity	NPD2183	Approved
0.5969	Remote Similarity	NPD2184	Approved
0.5968	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.5968	Remote Similarity	NPD3656	Approved
0.5967	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.5959	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.5959	Remote Similarity	NPD5811	Approved
0.595	Remote Similarity	NPD7608	Discontinued
0.595	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.595	Remote Similarity	NPD3051	Approved
0.5936	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.5932	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD6502	Phase 2
0.5926	Remote Similarity	NPD3692	Discontinued
0.5924	Remote Similarity	NPD2157	Approved
0.5922	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.592	Remote Similarity	NPD2970	Approved
0.592	Remote Similarity	NPD2969	Approved
0.5917	Remote Similarity	NPD8398	Clinical (unspecified phase)
0.5916	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.5916	Remote Similarity	NPD4584	Approved
0.5912	Remote Similarity	NPD3027	Phase 3
0.5907	Remote Similarity	NPD2883	Discontinued
0.5907	Remote Similarity	NPD3687	Approved
0.5907	Remote Similarity	NPD3686	Approved
0.5904	Remote Similarity	NPD5177	Phase 3
0.5904	Remote Similarity	NPD2460	Phase 3
0.5904	Remote Similarity	NPD2459	Approved
0.5904	Remote Similarity	NPD2458	Approved
0.5902	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD1613	Approved
0.5897	Remote Similarity	NPD980	Clinical (unspecified phase)
0.5894	Remote Similarity	NPD4578	Approved
0.5894	Remote Similarity	NPD7546	Discontinued
0.5894	Remote Similarity	NPD4577	Approved
0.5889	Remote Similarity	NPD1712	Approved
0.5888	Remote Similarity	NPD6063	Approved
0.5885	Remote Similarity	NPD4663	Approved
0.5885	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD4873	Discontinued
0.5882	Remote Similarity	NPD9377	Approved
0.5882	Remote Similarity	NPD9379	Approved
0.5876	Remote Similarity	NPD2235	Phase 2
0.5876	Remote Similarity	NPD3111	Phase 1
0.5876	Remote Similarity	NPD2231	Phase 2
0.5874	Remote Similarity	NPD7039	Approved
0.5874	Remote Similarity	NPD7038	Approved
0.5867	Remote Similarity	NPD5720	Discontinued
0.5864	Remote Similarity	NPD2752	Clinical (unspecified phase)
0.5864	Remote Similarity	NPD6087	Phase 1
0.586	Remote Similarity	NPD7425	Clinical (unspecified phase)
0.586	Remote Similarity	NPD4108	Discontinued
0.5859	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.5848	Remote Similarity	NPD5283	Phase 1
0.5847	Remote Similarity	NPD1423	Approved
0.5847	Remote Similarity	NPD839	Approved
0.5847	Remote Similarity	NPD840	Approved
0.5842	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.5838	Remote Similarity	NPD3054	Approved
0.5838	Remote Similarity	NPD5929	Approved
0.5838	Remote Similarity	NPD5314	Approved
0.5838	Remote Similarity	NPD3052	Approved
0.5838	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.5837	Remote Similarity	NPD7672	Approved
0.5837	Remote Similarity	NPD7671	Approved
0.5833	Remote Similarity	NPD2874	Phase 2
0.5833	Remote Similarity	NPD7447	Phase 1
0.5833	Remote Similarity	NPD3536	Discontinued
0.5829	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.5829	Remote Similarity	NPD3453	Discontinued
0.5829	Remote Similarity	NPD2843	Phase 2
0.5829	Remote Similarity	NPD2845	Phase 2
0.5825	Remote Similarity	NPD6184	Discontinued
0.5825	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.5824	Remote Similarity	NPD1223	Clinical (unspecified phase)
0.5824	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.5821	Remote Similarity	NPD7802	Discontinued
0.5821	Remote Similarity	NPD2821	Approved
0.5817	Remote Similarity	NPD7310	Approved
0.5817	Remote Similarity	NPD7311	Approved
0.5817	Remote Similarity	NPD7313	Approved
0.5817	Remote Similarity	NPD7312	Approved
0.5817	Remote Similarity	NPD3337	Discontinued
0.5816	Remote Similarity	NPD4773	Phase 2
0.5816	Remote Similarity	NPD4772	Phase 2
0.5815	Remote Similarity	NPD3061	Approved
0.5815	Remote Similarity	NPD3062	Approved
0.5815	Remote Similarity	NPD3059	Approved
0.5814	Remote Similarity	NPD7034	Discontinued
0.5814	Remote Similarity	NPD4604	Approved

Structure

NPC144823 OpenBabel07101719522D 54 58 0 0 0 0 0 0 0 0999 V2000 0.2523 -4.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -6.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -6.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -5.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -6.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -2.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -6.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -5.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -5.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -4.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -5.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -6.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 -3.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 -4.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -5.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -6.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -4.6966 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 -6.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6245 -2.1153 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -2.6818 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -6.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 -0.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 0.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -7.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 -4.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -7.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -7.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -3.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -4.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9994 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 1 3 2 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 18 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 27 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 51 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 43 1 0 0 0 0 32 52 1 0 0 0 0 33 40 2 3 0 0 0 33 44 1 0 0 0 0 34 39 2 3 0 0 0 34 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 48 54 1 0 0 0 0 49 54 2 0 0 0 0 50 54 2 0 0 0 0 53 54 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46848334
ChEMBL	CHEMBL1164068
ZINC

Physicochemical Properties

Molecular Weight:	1013.81
ALogP:	1.1749
MLogP:	3
XLogP:	6.9
# Rotatable Bonds:	12
Polar Surface Area:	241.03
# H-Bond Aceptor:	7
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	54

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