NPASS Natural Product

Natural Product: NPC152205

Natural Product ID:	NPC152205
Common Name:	Bispsammaplin A
IUPAC Name:	(2E)-N-[2-[2-[[(2E)-3-[3-bromo-4-[3-bromo-5-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
Synonyms:
Molecular Formula:	C44H46Br4N8O12S4
Standard InCHIKey:	PHUBBXZZBWPBDO-OQQNRFJASA-N
Standard InCHI:	InChI=1S/C44H46Br4N8O12S4/c45-28-15-24(1-4-36(28)57)19-32(53-64)41(60)49-7-11-69-70-13-9-51-43(62)34(55-66)21-26-3-6-38(30(47)17-26)68-39-23-27(18-31(48)40(39)59)22-35(56-67)44(63)52-10-14-72-71-12-8-50-42(61)33(54-65)20-25-2-5-37(58)29(46)16-25/h1-6,15-18,23,57-59,64-67H,7-14,19-22H2,(H,49,60)(H,50,61)(H,51,62)(H,52,63)/b53-32+,54-33+,55-34+,56-35+
Canonical SMILES:	O/N=C(/C(=NCCSSCCN=C(/C(=N/O)/Cc1ccc(c(c1)Br)O)O)O)Cc1ccc(c(c1)Br)Oc1cc(C/C(=NO)/C(=NCCSSCCN=C(/C(=N/O)/Cc2ccc(c(c2)Br)O)O)O)cc(c1O)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
NPO16373	Jaspis wondoensis	Species	Ancorinidae	Eukaryota				PMID[14640526]
NPO20237	Poecillastra wondoensis	Species	Vulcanellidae	Eukaryota				PMID[14640526]

Biological Activity

Activity Type	# Activity
ED50	5
MIC	11

Activity Type	# Activity
Cell Line	5
Organism	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50	ug/ml	18458131
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	1.02	ug/ml	15646539
NPT574	Cell Line	XF498	Homo sapiens	ED50	=	1.1	ug/ml	15646539
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	=	3.35	ug/ml	15646539
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50	ug/ml	PubChem BioAssay data set
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	50	ug/ml	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50	ug/ml	18955514
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50	ug/ml	19770282
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	=	1.52	ug/ml	18348533
NPT81	Cell Line	A549	Homo sapiens	ED50	=	1.53	ug/ml	18348533

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 NPC152205 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	303
0.1-0.2	1788
0.2-0.3	8571
0.3-0.4	5465
0.4-0.5	6266
0.5-0.6	7377
0.6-0.7	1059
0.7-0.8	32
0.8-0.85	3
0.85-0.9	15
0.9-0.95	9
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475283
0.9217	High Similarity	NPC225130
0.9162	High Similarity	NPC469979
0.9107	High Similarity	NPC207819
0.9107	High Similarity	NPC126128
0.9107	High Similarity	NPC110454
0.9107	High Similarity	NPC298981
0.9107	High Similarity	NPC473462
0.9053	High Similarity	NPC290534
0.9048	High Similarity	NPC226001
0.8947	High Similarity	NPC214188
0.8947	High Similarity	NPC74618
0.8947	High Similarity	NPC301941
0.8851	High Similarity	NPC144823
0.88	High Similarity	NPC470951
0.8793	High Similarity	NPC49172
0.8693	High Similarity	NPC141405
0.8693	High Similarity	NPC82741
0.8693	High Similarity	NPC473409
0.8671	High Similarity	NPC475396
0.8663	High Similarity	NPC475615
0.8636	High Similarity	NPC471591
0.8556	High Similarity	NPC469721
0.8531	High Similarity	NPC475658
0.8531	High Similarity	NPC473892
0.8462	Intermediate Similarity	NPC469731
0.8176	Intermediate Similarity	NPC123848
0.8085	Intermediate Similarity	NPC156055
0.7778	Intermediate Similarity	NPC120114
0.7778	Intermediate Similarity	NPC71888
0.7683	Intermediate Similarity	NPC309667
0.7636	Intermediate Similarity	NPC475293
0.7605	Intermediate Similarity	NPC474128
0.7576	Intermediate Similarity	NPC474587
0.7576	Intermediate Similarity	NPC475132
0.7514	Intermediate Similarity	NPC475432
0.7456	Intermediate Similarity	NPC100478
0.7456	Intermediate Similarity	NPC222039
0.7443	Intermediate Similarity	NPC473738
0.7356	Intermediate Similarity	NPC258222
0.7289	Intermediate Similarity	NPC163810
0.7238	Intermediate Similarity	NPC179250
0.7238	Intermediate Similarity	NPC50380
0.7225	Intermediate Similarity	NPC5462
0.7212	Intermediate Similarity	NPC474091
0.7191	Intermediate Similarity	NPC156311
0.7151	Intermediate Similarity	NPC107602
0.7143	Intermediate Similarity	NPC303993
0.712	Intermediate Similarity	NPC90984
0.7118	Intermediate Similarity	NPC213471
0.7091	Intermediate Similarity	NPC202776
0.7066	Intermediate Similarity	NPC475735
0.7066	Intermediate Similarity	NPC114102
0.703	Intermediate Similarity	NPC156854
0.703	Intermediate Similarity	NPC134431
0.703	Intermediate Similarity	NPC17837
0.703	Intermediate Similarity	NPC304630
0.7024	Intermediate Similarity	NPC166624
0.7006	Intermediate Similarity	NPC470935
0.7006	Intermediate Similarity	NPC471032
0.6988	Remote Similarity	NPC186898
0.6983	Remote Similarity	NPC127402
0.6982	Remote Similarity	NPC184465
0.6966	Remote Similarity	NPC109968
0.6927	Remote Similarity	NPC7398
0.6923	Remote Similarity	NPC214869
0.6914	Remote Similarity	NPC135349
0.6905	Remote Similarity	NPC35961
0.6905	Remote Similarity	NPC210655
0.6905	Remote Similarity	NPC52029
0.6905	Remote Similarity	NPC195749
0.6864	Remote Similarity	NPC473724
0.6854	Remote Similarity	NPC115144
0.6854	Remote Similarity	NPC277857
0.6845	Remote Similarity	NPC155838
0.6833	Remote Similarity	NPC47672
0.6818	Remote Similarity	NPC78530
0.6813	Remote Similarity	NPC233926
0.6786	Remote Similarity	NPC251571
0.6784	Remote Similarity	NPC73656
0.6784	Remote Similarity	NPC131128
0.6784	Remote Similarity	NPC474134
0.6771	Remote Similarity	NPC32064
0.6761	Remote Similarity	NPC470372
0.676	Remote Similarity	NPC20755
0.6748	Remote Similarity	NPC38483
0.6728	Remote Similarity	NPC86947
0.6724	Remote Similarity	NPC41473
0.6724	Remote Similarity	NPC14600
0.6724	Remote Similarity	NPC312770
0.6724	Remote Similarity	NPC160607
0.6724	Remote Similarity	NPC204848
0.6723	Remote Similarity	NPC470472
0.6722	Remote Similarity	NPC76412
0.6721	Remote Similarity	NPC56635
0.672	Remote Similarity	NPC38980
0.6706	Remote Similarity	NPC99280
0.6705	Remote Similarity	NPC256307
0.6705	Remote Similarity	NPC66840
0.6705	Remote Similarity	NPC141023
0.6686	Remote Similarity	NPC285078
0.6686	Remote Similarity	NPC313737
0.6686	Remote Similarity	NPC153990
0.6686	Remote Similarity	NPC6854
0.6686	Remote Similarity	NPC299583
0.6683	Remote Similarity	NPC254581
0.6667	Remote Similarity	NPC268503
0.6667	Remote Similarity	NPC317272
0.6667	Remote Similarity	NPC42549
0.6667	Remote Similarity	NPC250846
0.6667	Remote Similarity	NPC240841
0.6667	Remote Similarity	NPC256012
0.6667	Remote Similarity	NPC88896
0.6648	Remote Similarity	NPC152947
0.6648	Remote Similarity	NPC260842
0.6633	Remote Similarity	NPC138083
0.6628	Remote Similarity	NPC474753
0.6628	Remote Similarity	NPC130595
0.6628	Remote Similarity	NPC93882
0.6627	Remote Similarity	NPC301713
0.6611	Remote Similarity	NPC143120
0.6611	Remote Similarity	NPC274960
0.6611	Remote Similarity	NPC473909
0.661	Remote Similarity	NPC106055
0.661	Remote Similarity	NPC110699
0.661	Remote Similarity	NPC262189
0.6609	Remote Similarity	NPC245386
0.66	Remote Similarity	NPC41122
0.66	Remote Similarity	NPC318805
0.6599	Remote Similarity	NPC276120
0.6591	Remote Similarity	NPC296898
0.6591	Remote Similarity	NPC474390
0.659	Remote Similarity	NPC189482
0.6576	Remote Similarity	NPC275027
0.6568	Remote Similarity	NPC220311
0.6562	Remote Similarity	NPC164608
0.6554	Remote Similarity	NPC477838
0.6554	Remote Similarity	NPC477837
0.6554	Remote Similarity	NPC55947
0.6552	Remote Similarity	NPC218530
0.6545	Remote Similarity	NPC268572
0.6536	Remote Similarity	NPC477794
0.6536	Remote Similarity	NPC477799
0.6536	Remote Similarity	NPC477800
0.6534	Remote Similarity	NPC77861
0.6533	Remote Similarity	NPC234069
0.6528	Remote Similarity	NPC108434
0.6528	Remote Similarity	NPC475215
0.6527	Remote Similarity	NPC127389
0.6527	Remote Similarity	NPC290451
0.6522	Remote Similarity	NPC52475
0.6517	Remote Similarity	NPC22317
0.6517	Remote Similarity	NPC472092
0.6517	Remote Similarity	NPC472091
0.6517	Remote Similarity	NPC472090
0.6503	Remote Similarity	NPC304048
0.6503	Remote Similarity	NPC226153
0.6503	Remote Similarity	NPC281549
0.65	Remote Similarity	NPC64140
0.65	Remote Similarity	NPC29531
0.65	Remote Similarity	NPC174122
0.6497	Remote Similarity	NPC156356
0.6491	Remote Similarity	NPC470699
0.6486	Remote Similarity	NPC18614
0.6485	Remote Similarity	NPC470626
0.648	Remote Similarity	NPC89341
0.648	Remote Similarity	NPC8577
0.6477	Remote Similarity	NPC93783
0.6474	Remote Similarity	NPC308885
0.6474	Remote Similarity	NPC255550
0.6471	Remote Similarity	NPC194519
0.6471	Remote Similarity	NPC234318
0.6467	Remote Similarity	NPC476969
0.6467	Remote Similarity	NPC470826
0.6467	Remote Similarity	NPC470098
0.6467	Remote Similarity	NPC475250
0.6467	Remote Similarity	NPC473266
0.6464	Remote Similarity	NPC208994
0.6464	Remote Similarity	NPC84684
0.6464	Remote Similarity	NPC171932
0.6464	Remote Similarity	NPC28440
0.6464	Remote Similarity	NPC238216
0.6464	Remote Similarity	NPC185388
0.6453	Remote Similarity	NPC85381
0.6453	Remote Similarity	NPC271808
0.6453	Remote Similarity	NPC72529
0.645	Remote Similarity	NPC474169
0.645	Remote Similarity	NPC473572
0.6446	Remote Similarity	NPC44270
0.6446	Remote Similarity	NPC86007
0.6444	Remote Similarity	NPC472087
0.6444	Remote Similarity	NPC472088
0.6444	Remote Similarity	NPC184632
0.6441	Remote Similarity	NPC197045
0.6441	Remote Similarity	NPC470470
0.6436	Remote Similarity	NPC474535
0.6433	Remote Similarity	NPC178284
0.6433	Remote Similarity	NPC181361
0.6433	Remote Similarity	NPC191037
0.6433	Remote Similarity	NPC58607

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC152205 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	897
0.2-0.3	1438
0.3-0.4	3031
0.4-0.5	2350
0.5-0.6	1179
0.6-0.7	81
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
0.6629	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD2674	Phase 3
0.659	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD4010	Discontinued
0.6575	Remote Similarity	NPD4739	Approved
0.6569	Remote Similarity	NPD8095	Phase 1
0.6536	Remote Similarity	NPD6331	Phase 2
0.6532	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD1558	Phase 1
0.6474	Remote Similarity	NPD3145	Approved
0.6474	Remote Similarity	NPD3144	Approved
0.6471	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6584	Phase 3
0.6425	Remote Similarity	NPD7153	Discontinued
0.6393	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD4123	Phase 3
0.6364	Remote Similarity	NPD7438	Suspended
0.6359	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD52	Approved
0.6359	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD7526	Approved
0.6344	Remote Similarity	NPD3111	Phase 1
0.6324	Remote Similarity	NPD2122	Discontinued
0.6316	Remote Similarity	NPD2922	Phase 1
0.6313	Remote Similarity	NPD2161	Phase 2
0.63	Remote Similarity	NPD8053	Approved
0.63	Remote Similarity	NPD8054	Approved
0.6296	Remote Similarity	NPD5929	Approved
0.6296	Remote Similarity	NPD5773	Approved
0.6296	Remote Similarity	NPD5772	Approved
0.6286	Remote Similarity	NPD5111	Phase 2
0.6286	Remote Similarity	NPD5110	Phase 2
0.6286	Remote Similarity	NPD5109	Approved
0.627	Remote Similarity	NPD4319	Phase 2
0.6264	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD6583	Phase 3
0.6257	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD6582	Phase 2
0.625	Remote Similarity	NPD7477	Discontinued
0.6243	Remote Similarity	NPD5722	Discontinued
0.6243	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6223	Remote Similarity	NPD4675	Approved
0.6223	Remote Similarity	NPD4678	Approved
0.6198	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD7833	Phase 2
0.6198	Remote Similarity	NPD8070	Approved
0.6198	Remote Similarity	NPD7831	Phase 2
0.6198	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6171	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD3846	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD228	Approved
0.6158	Remote Similarity	NPD3058	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7037	Approved
0.6134	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD3985	Discontinued
0.6121	Remote Similarity	NPD821	Approved
0.612	Remote Similarity	NPD4162	Approved
0.6114	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD3778	Approved
0.6102	Remote Similarity	NPD5718	Phase 2
0.6085	Remote Similarity	NPD4005	Discontinued
0.6077	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6077	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD6087	Phase 1
0.6069	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD7773	Phase 2
0.6057	Remote Similarity	NPD7451	Discontinued
0.6054	Remote Similarity	NPD5241	Discontinued
0.6045	Remote Similarity	NPD1223	Clinical (unspecified phase)
0.6045	Remote Similarity	NPD3027	Phase 3
0.6042	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.604	Remote Similarity	NPD2802	Phase 3
0.6034	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD1613	Approved
0.6033	Remote Similarity	NPD3060	Approved
0.6031	Remote Similarity	NPD6971	Discontinued
0.6023	Remote Similarity	NPD4993	Discontinued
0.6021	Remote Similarity	NPD6072	Discontinued
0.6012	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD5283	Phase 1
0.5978	Remote Similarity	NPD1423	Approved
0.5977	Remote Similarity	NPD1669	Approved
0.5965	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.596	Remote Similarity	NPD6687	Approved
0.596	Remote Similarity	NPD6688	Approved
0.5957	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD7095	Approved
0.595	Remote Similarity	NPD8252	Approved
0.595	Remote Similarity	NPD8099	Discontinued
0.595	Remote Similarity	NPD8251	Approved
0.5949	Remote Similarity	NPD5604	Discontinued
0.5946	Remote Similarity	NPD4237	Approved
0.5946	Remote Similarity	NPD4236	Phase 3
0.5943	Remote Similarity	NPD5311	Approved
0.5943	Remote Similarity	NPD5310	Approved
0.5934	Remote Similarity	NPD6895	Approved
0.5934	Remote Similarity	NPD6896	Approved
0.5932	Remote Similarity	NPD2407	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD7843	Approved
0.5926	Remote Similarity	NPD2184	Approved
0.5926	Remote Similarity	NPD2183	Approved
0.5924	Remote Similarity	NPD1375	Discontinued
0.5922	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.592	Remote Similarity	NPD8156	Discontinued
0.5909	Remote Similarity	NPD7608	Discontinued
0.5906	Remote Similarity	NPD6580	Approved
0.5906	Remote Similarity	NPD6581	Approved
0.5902	Remote Similarity	NPD6867	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD6866	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD4108	Discontinued
0.5902	Remote Similarity	NPD3693	Clinical (unspecified phase)
0.5894	Remote Similarity	NPD7906	Approved
0.5892	Remote Similarity	NPD2808	Discontinued
0.5882	Remote Similarity	NPD2219	Phase 1
0.5879	Remote Similarity	NPD4083	Discontinued
0.5879	Remote Similarity	NPD2157	Approved
0.5876	Remote Similarity	NPD2978	Approved
0.5876	Remote Similarity	NPD2977	Approved
0.5873	Remote Similarity	NPD7447	Phase 1
0.5871	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.586	Remote Similarity	NPD7590	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD7802	Discontinued
0.5856	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.5856	Remote Similarity	NPD3620	Phase 2
0.5851	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.585	Remote Similarity	NPD27	Approved
0.585	Remote Similarity	NPD2489	Approved
0.5843	Remote Similarity	NPD3021	Approved
0.5843	Remote Similarity	NPD1712	Approved
0.5843	Remote Similarity	NPD3022	Approved
0.5842	Remote Similarity	NPD6390	Discontinued
0.5838	Remote Similarity	NPD5846	Approved
0.5838	Remote Similarity	NPD6516	Phase 2
0.5838	Remote Similarity	NPD3656	Approved
0.5838	Remote Similarity	NPD2423	Clinical (unspecified phase)
0.5829	Remote Similarity	NPD2231	Phase 2
0.5829	Remote Similarity	NPD2235	Phase 2
0.5825	Remote Similarity	NPD5720	Discontinued
0.5824	Remote Similarity	NPD7157	Approved
0.5824	Remote Similarity	NPD4340	Discontinued
0.5821	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.582	Remote Similarity	NPD4357	Discontinued
0.582	Remote Similarity	NPD1774	Approved
0.5819	Remote Similarity	NPD3055	Approved
0.5819	Remote Similarity	NPD1770	Clinical (unspecified phase)
0.5819	Remote Similarity	NPD3053	Approved
0.5817	Remote Similarity	NPD6843	Phase 3
0.5817	Remote Similarity	NPD6842	Approved
0.5817	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.5817	Remote Similarity	NPD6841	Approved
0.5816	Remote Similarity	NPD8398	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD6031	Approved
0.5812	Remote Similarity	NPD6030	Approved
0.581	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.581	Remote Similarity	NPD682	Discontinued
0.581	Remote Similarity	NPD4908	Phase 1
0.5808	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.5805	Remote Similarity	NPD3421	Phase 3
0.5805	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.5803	Remote Similarity	NPD3296	Phase 1
0.5803	Remote Similarity	NPD1642	Discontinued
0.5801	Remote Similarity	NPD7265	Discontinued
0.5798	Remote Similarity	NPD2677	Approved
0.5795	Remote Similarity	NPD3685	Discontinued
0.5792	Remote Similarity	NPD2653	Approved
0.5789	Remote Similarity	NPD7019	Approved
0.5789	Remote Similarity	NPD7020	Approved
0.5789	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.5787	Remote Similarity	NPD4055	Discovery
0.5778	Remote Similarity	NPD6179	Discontinued
0.5775	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.5775	Remote Similarity	NPD5177	Phase 3
0.5773	Remote Similarity	NPD3796	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD4060	Phase 1
0.5765	Remote Similarity	NPD6063	Approved
0.5765	Remote Similarity	NPD2296	Approved
0.5765	Remote Similarity	NPD4288	Approved
0.5763	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.5754	Remote Similarity	NPD2250	Discontinued
0.5753	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.5751	Remote Similarity	NPD6523	Clinical (unspecified phase)
0.5751	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.575	Remote Similarity	NPD3051	Approved
0.5747	Remote Similarity	NPD2107	Clinical (unspecified phase)
0.5746	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.5745	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.5745	Remote Similarity	NPD4110	Phase 3
0.5737	Remote Similarity	NPD7212	Phase 2
0.5737	Remote Similarity	NPD7213	Phase 3
0.5736	Remote Similarity	NPD3075	Approved
0.5736	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.5731	Remote Similarity	NPD6671	Approved
0.573	Remote Similarity	NPD3827	Clinical (unspecified phase)
0.573	Remote Similarity	NPD2155	Approved
0.573	Remote Similarity	NPD7425	Clinical (unspecified phase)
0.573	Remote Similarity	NPD2154	Approved
0.573	Remote Similarity	NPD2156	Approved

Structure

NPC152205 OpenBabel07101718312D 72 75 0 0 0 0 0 0 0 0999 V2000 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 1.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 24 1 0 0 0 0 2 5 2 0 0 0 0 2 25 1 0 0 0 0 3 6 2 0 0 0 0 3 26 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 49 1 0 0 0 0 8 12 1 0 0 0 0 8 50 1 0 0 0 0 9 13 1 0 0 0 0 9 51 1 0 0 0 0 10 14 1 0 0 0 0 10 52 1 0 0 0 0 11 69 1 0 0 0 0 12 71 1 0 0 0 0 13 70 1 0 0 0 0 14 72 1 0 0 0 0 15 24 2 0 0 0 0 15 28 1 0 0 0 0 16 25 2 0 0 0 0 16 29 1 0 0 0 0 17 26 2 0 0 0 0 17 30 1 0 0 0 0 18 27 2 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 33 1 0 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 22 27 1 0 0 0 0 22 35 1 0 0 0 0 23 27 1 0 0 0 0 23 39 2 0 0 0 0 28 36 2 0 0 0 0 28 45 1 0 0 0 0 29 37 2 0 0 0 0 29 46 1 0 0 0 0 30 38 2 0 0 0 0 30 47 1 0 0 0 0 31 40 2 0 0 0 0 31 48 1 0 0 0 0 32 41 1 0 0 0 0 32 53 2 0 0 0 0 33 42 1 0 0 0 0 33 54 2 0 0 0 0 34 43 1 0 0 0 0 34 55 2 0 0 0 0 35 44 1 0 0 0 0 35 56 2 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 59 1 0 0 0 0 41 49 2 3 0 0 0 41 60 1 0 0 0 0 42 50 2 3 0 0 0 42 61 1 0 0 0 0 43 51 2 3 0 0 0 43 62 1 0 0 0 0 44 52 2 3 0 0 0 44 63 1 0 0 0 0 53 64 1 0 0 0 0 54 65 1 0 0 0 0 55 66 1 0 0 0 0 56 67 1 0 0 0 0 69 70 1 0 0 0 0 71 72 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11194207
ChEMBL	CHEMBL453176
ZINC

Physicochemical Properties

Molecular Weight:	1321.89
ALogP:	2.5038
MLogP:	3.22
XLogP:	8.491
# Rotatable Bonds:	43
Polar Surface Area:	431.84
# H-Bond Aceptor:	8
# H-Bond Donor:	11
# Rings:	4
# Heavy Atoms:	72

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Structure MOL file
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