NPASS Natural Product

Natural Product: NPC249113

Natural Product ID:	NPC249113
Common Name:	Methyl N'-(2,3-Dibromo-4,5-Dihydroxybenzyl)-N'-[3-Bromo-2-(2,3-Dibromo-4,5-Dihydroxybenzyl)-4,5-Dihydroxybenzyl]-Gamma-Ureidobutyrate
IUPAC Name:	methyl 4-[[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino]butanoate
Synonyms:
Molecular Formula:	C27H25Br5N2O9
Standard InCHIKey:	AVJJIWRKFRKGJG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C27H25Br5N2O9/c1-43-18(38)3-2-4-33-27(42)34(10-13-8-17(37)26(41)23(32)20(13)29)9-12-7-16(36)24(39)21(30)14(12)5-11-6-15(35)25(40)22(31)19(11)28/h6-8,35-37,39-41H,2-5,9-10H2,1H3,(H,33,42)
Canonical SMILES:	COC(=O)CCCN=C(N(Cc1cc(O)c(c(c1Br)Br)O)Cc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O)O
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
NPO14137	Rhodomela confervoides	Species	Rhodomelaceae	Eukaryota				PMID[16499317]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10	ug/ml	18579387
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10	ug/ml	18834112
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10	ug/ml	9868160
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10	ug/ml	19265430
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10	ug/ml	DrugMatrix in vitro pharmacology data

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 NPC249113 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	196
0.1-0.2	1187
0.2-0.3	4925
0.3-0.4	8599
0.4-0.5	9339
0.5-0.6	6117
0.6-0.7	513
0.7-0.8	9
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9398	High Similarity	NPC288747
0.9298	High Similarity	NPC129885
0.8713	High Similarity	NPC191557
0.8315	Intermediate Similarity	NPC473941
0.7717	Intermediate Similarity	NPC475120
0.7596	Intermediate Similarity	NPC475688
0.7288	Intermediate Similarity	NPC226514
0.7108	Intermediate Similarity	NPC220311
0.7086	Intermediate Similarity	NPC89341
0.7076	Intermediate Similarity	NPC163560
0.7069	Intermediate Similarity	NPC160932
0.7052	Intermediate Similarity	NPC224663
0.7011	Intermediate Similarity	NPC474535
0.6973	Remote Similarity	NPC475697
0.6966	Remote Similarity	NPC109346
0.6893	Remote Similarity	NPC118794
0.6879	Remote Similarity	NPC471328
0.6851	Remote Similarity	NPC147390
0.6851	Remote Similarity	NPC246587
0.6851	Remote Similarity	NPC476571
0.6851	Remote Similarity	NPC135538
0.6851	Remote Similarity	NPC428
0.6851	Remote Similarity	NPC24233
0.6842	Remote Similarity	NPC474614
0.6824	Remote Similarity	NPC13004
0.6823	Remote Similarity	NPC225130
0.6796	Remote Similarity	NPC179825
0.6796	Remote Similarity	NPC321505
0.6796	Remote Similarity	NPC191376
0.6796	Remote Similarity	NPC88896
0.6788	Remote Similarity	NPC226001
0.678	Remote Similarity	NPC323123
0.6776	Remote Similarity	NPC151895
0.6776	Remote Similarity	NPC192768
0.6776	Remote Similarity	NPC220858
0.6776	Remote Similarity	NPC88249
0.6776	Remote Similarity	NPC97221
0.6753	Remote Similarity	NPC110454
0.6753	Remote Similarity	NPC126128
0.6753	Remote Similarity	NPC298981
0.6753	Remote Similarity	NPC207819
0.6753	Remote Similarity	NPC473462
0.6743	Remote Similarity	NPC245386
0.6743	Remote Similarity	NPC312155
0.6723	Remote Similarity	NPC170170
0.6723	Remote Similarity	NPC219233
0.6723	Remote Similarity	NPC211468
0.6721	Remote Similarity	NPC477565
0.6721	Remote Similarity	NPC103379
0.6718	Remote Similarity	NPC290534
0.6701	Remote Similarity	NPC469979
0.6687	Remote Similarity	NPC38483
0.6686	Remote Similarity	NPC244890
0.6685	Remote Similarity	NPC185838
0.6685	Remote Similarity	NPC7398
0.6667	Remote Similarity	NPC471592
0.665	Remote Similarity	NPC301941
0.665	Remote Similarity	NPC214188
0.665	Remote Similarity	NPC74618
0.6647	Remote Similarity	NPC137117
0.6635	Remote Similarity	NPC254581
0.6633	Remote Similarity	NPC49172
0.6632	Remote Similarity	NPC60186
0.6631	Remote Similarity	NPC193949
0.6631	Remote Similarity	NPC5238
0.6631	Remote Similarity	NPC2413
0.6631	Remote Similarity	NPC189266
0.6631	Remote Similarity	NPC127674
0.6631	Remote Similarity	NPC276588
0.6631	Remote Similarity	NPC54379
0.6631	Remote Similarity	NPC204828
0.6631	Remote Similarity	NPC295691
0.6631	Remote Similarity	NPC172765
0.6631	Remote Similarity	NPC39701
0.6631	Remote Similarity	NPC249797
0.6631	Remote Similarity	NPC278799
0.6631	Remote Similarity	NPC207757
0.6631	Remote Similarity	NPC469817
0.6631	Remote Similarity	NPC184026
0.6631	Remote Similarity	NPC110416
0.663	Remote Similarity	NPC125852
0.6629	Remote Similarity	NPC168680
0.6629	Remote Similarity	NPC156356
0.6615	Remote Similarity	NPC42549
0.6615	Remote Similarity	NPC240841
0.6615	Remote Similarity	NPC268503
0.6615	Remote Similarity	NPC317272
0.6615	Remote Similarity	NPC250846
0.6615	Remote Similarity	NPC256012
0.6614	Remote Similarity	NPC111485
0.6612	Remote Similarity	NPC476151
0.661	Remote Similarity	NPC131204
0.661	Remote Similarity	NPC301050
0.6609	Remote Similarity	NPC473724
0.6608	Remote Similarity	NPC142776
0.6601	Remote Similarity	NPC65714
0.66	Remote Similarity	NPC471591
0.6596	Remote Similarity	NPC186063
0.659	Remote Similarity	NPC150929
0.6588	Remote Similarity	NPC84606
0.6571	Remote Similarity	NPC43613
0.6567	Remote Similarity	NPC82741
0.6567	Remote Similarity	NPC473409
0.6567	Remote Similarity	NPC470951
0.6567	Remote Similarity	NPC141405
0.6559	Remote Similarity	NPC76213
0.6559	Remote Similarity	NPC277669
0.6552	Remote Similarity	NPC85049
0.6546	Remote Similarity	NPC66573
0.6538	Remote Similarity	NPC156055
0.6536	Remote Similarity	NPC271942
0.6534	Remote Similarity	NPC300678
0.6529	Remote Similarity	NPC219444
0.6519	Remote Similarity	NPC470247
0.6517	Remote Similarity	NPC144823
0.6515	Remote Similarity	NPC475396
0.6515	Remote Similarity	NPC21885
0.6514	Remote Similarity	NPC160081
0.6514	Remote Similarity	NPC226493
0.6512	Remote Similarity	NPC318965
0.651	Remote Similarity	NPC324144
0.6505	Remote Similarity	NPC475432
0.6495	Remote Similarity	NPC210140
0.6492	Remote Similarity	NPC166014
0.6492	Remote Similarity	NPC27410
0.6489	Remote Similarity	NPC477564
0.6489	Remote Similarity	NPC2295
0.6482	Remote Similarity	NPC32154
0.648	Remote Similarity	NPC476331
0.6477	Remote Similarity	NPC78222
0.6477	Remote Similarity	NPC238530
0.6477	Remote Similarity	NPC300020
0.6477	Remote Similarity	NPC121275
0.6477	Remote Similarity	NPC477563
0.6477	Remote Similarity	NPC196447
0.6477	Remote Similarity	NPC13504
0.6477	Remote Similarity	NPC276944
0.6477	Remote Similarity	NPC96603
0.6477	Remote Similarity	NPC253043
0.6477	Remote Similarity	NPC284183
0.6477	Remote Similarity	NPC212794
0.6477	Remote Similarity	NPC232514
0.6477	Remote Similarity	NPC33338
0.6477	Remote Similarity	NPC136508
0.6477	Remote Similarity	NPC306843
0.6477	Remote Similarity	NPC4138
0.6477	Remote Similarity	NPC302171
0.6471	Remote Similarity	NPC52475
0.6464	Remote Similarity	NPC213206
0.6464	Remote Similarity	NPC328750
0.6464	Remote Similarity	NPC474915
0.6464	Remote Similarity	NPC188163
0.6461	Remote Similarity	NPC6913
0.6457	Remote Similarity	NPC474091
0.6457	Remote Similarity	NPC105702
0.6452	Remote Similarity	NPC207824
0.6452	Remote Similarity	NPC60538
0.6436	Remote Similarity	NPC473892
0.6436	Remote Similarity	NPC82285
0.6436	Remote Similarity	NPC133011
0.6436	Remote Similarity	NPC18614
0.6436	Remote Similarity	NPC475658
0.6433	Remote Similarity	NPC47790
0.6425	Remote Similarity	NPC1229
0.6413	Remote Similarity	NPC5462
0.641	Remote Similarity	NPC12053
0.641	Remote Similarity	NPC117188
0.641	Remote Similarity	NPC145832
0.641	Remote Similarity	NPC306555
0.641	Remote Similarity	NPC205421
0.641	Remote Similarity	NPC158376
0.641	Remote Similarity	NPC81218
0.641	Remote Similarity	NPC474931
0.6409	Remote Similarity	NPC314682
0.6408	Remote Similarity	NPC469721
0.6396	Remote Similarity	NPC108434
0.6396	Remote Similarity	NPC475215
0.6393	Remote Similarity	NPC128019
0.6393	Remote Similarity	NPC476567
0.6393	Remote Similarity	NPC136860
0.6392	Remote Similarity	NPC134858
0.6392	Remote Similarity	NPC24465
0.6384	Remote Similarity	NPC474753
0.6382	Remote Similarity	NPC241704
0.6374	Remote Similarity	NPC474128
0.6373	Remote Similarity	NPC64140
0.6373	Remote Similarity	NPC174122
0.6368	Remote Similarity	NPC473738
0.6359	Remote Similarity	NPC264850
0.6359	Remote Similarity	NPC13916
0.635	Remote Similarity	NPC73555
0.6349	Remote Similarity	NPC37272
0.6349	Remote Similarity	NPC26601
0.6348	Remote Similarity	NPC243404
0.6346	Remote Similarity	NPC469731
0.6345	Remote Similarity	NPC109925
0.634	Remote Similarity	NPC233650
0.6337	Remote Similarity	NPC30779
0.6337	Remote Similarity	NPC116284
0.6335	Remote Similarity	NPC147091

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC249113 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	647
0.2-0.3	999
0.3-0.4	2175
0.4-0.5	3690
0.5-0.6	1407
0.6-0.7	91
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
0.7722	Intermediate Similarity	NPD4010	Discontinued
0.6878	Remote Similarity	NPD6747	Phase 1
0.6847	Remote Similarity	NPD8095	Phase 1
0.6842	Remote Similarity	NPD6687	Approved
0.6842	Remote Similarity	NPD6688	Approved
0.6685	Remote Similarity	NPD3845	Phase 1
0.6648	Remote Similarity	NPD2420	Approved
0.6648	Remote Similarity	NPD2421	Approved
0.6629	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD2422	Clinical (unspecified phase)
0.6464	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.642	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD4093	Discontinued
0.6382	Remote Similarity	NPD6297	Approved
0.6368	Remote Similarity	NPD8019	Approved
0.6358	Remote Similarity	NPD5311	Approved
0.6358	Remote Similarity	NPD5310	Approved
0.6322	Remote Similarity	NPD3055	Approved
0.6322	Remote Similarity	NPD3053	Approved
0.6321	Remote Similarity	NPD7831	Phase 2
0.6321	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD7833	Phase 2
0.6308	Remote Similarity	NPD6107	Approved
0.6277	Remote Similarity	NPD3641	Approved
0.6277	Remote Similarity	NPD3640	Phase 3
0.6277	Remote Similarity	NPD3639	Approved
0.6257	Remote Similarity	NPD4584	Approved
0.6257	Remote Similarity	NPD6346	Approved
0.6256	Remote Similarity	NPD6851	Approved
0.6256	Remote Similarity	NPD8054	Approved
0.6256	Remote Similarity	NPD8053	Approved
0.6256	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD6853	Approved
0.623	Remote Similarity	NPD6809	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD5967	Approved
0.6216	Remote Similarity	NPD7066	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD2898	Approved
0.6207	Remote Similarity	NPD7280	Phase 3
0.6207	Remote Similarity	NPD7281	Phase 3
0.6201	Remote Similarity	NPD2674	Phase 3
0.6188	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD5314	Approved
0.6183	Remote Similarity	NPD5241	Discontinued
0.6167	Remote Similarity	NPD3062	Approved
0.6167	Remote Similarity	NPD3061	Approved
0.6167	Remote Similarity	NPD3059	Approved
0.6166	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD3337	Discontinued
0.6119	Remote Similarity	NPD5313	Approved
0.6119	Remote Similarity	NPD5312	Approved
0.6114	Remote Similarity	NPD5720	Discontinued
0.6114	Remote Similarity	NPD7298	Approved
0.6111	Remote Similarity	NPD259	Phase 1
0.6091	Remote Similarity	NPD7827	Phase 1
0.6089	Remote Similarity	NPD9718	Approved
0.6077	Remote Similarity	NPD826	Approved
0.6077	Remote Similarity	NPD825	Approved
0.6066	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD4773	Phase 2
0.6062	Remote Similarity	NPD4772	Phase 2
0.6061	Remote Similarity	NPD7802	Discontinued
0.6059	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.6056	Remote Similarity	NPD3145	Approved
0.6056	Remote Similarity	NPD3144	Approved
0.6054	Remote Similarity	NPD3656	Approved
0.605	Remote Similarity	NPD8398	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6044	Remote Similarity	NPD555	Phase 2
0.6042	Remote Similarity	NPD824	Approved
0.6042	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD4017	Approved
0.6041	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD7495	Discontinued
0.603	Remote Similarity	NPD4166	Phase 2
0.6021	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6021	Remote Similarity	NPD6031	Approved
0.6021	Remote Similarity	NPD6030	Approved
0.6019	Remote Similarity	NPD6556	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD257	Approved
0.6011	Remote Similarity	NPD258	Approved
0.601	Remote Similarity	NPD6875	Approved
0.601	Remote Similarity	NPD6876	Approved
0.6	Remote Similarity	NPD5156	Approved
0.6	Remote Similarity	NPD5968	Phase 3
0.6	Remote Similarity	NPD5165	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3645	Discontinued
0.6	Remote Similarity	NPD2802	Phase 3
0.6	Remote Similarity	NPD5155	Approved
0.599	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.599	Remote Similarity	NPD5604	Discontinued
0.5981	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.5979	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.5979	Remote Similarity	NPD7110	Phase 1
0.5979	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.5978	Remote Similarity	NPD3636	Approved
0.5978	Remote Similarity	NPD3637	Approved
0.5978	Remote Similarity	NPD6895	Approved
0.5978	Remote Similarity	NPD6896	Approved
0.5978	Remote Similarity	NPD3635	Approved
0.5978	Remote Similarity	NPD9569	Approved
0.5969	Remote Similarity	NPD2560	Approved
0.5969	Remote Similarity	NPD2563	Approved
0.5969	Remote Similarity	NPD5978	Approved
0.5969	Remote Similarity	NPD5977	Approved
0.5968	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD5718	Phase 2
0.5959	Remote Similarity	NPD3455	Phase 2
0.5954	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.5953	Remote Similarity	NPD6612	Phase 2
0.5952	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.595	Remote Similarity	NPD6071	Discontinued
0.5944	Remote Similarity	NPD3594	Approved
0.5944	Remote Similarity	NPD2606	Approved
0.5944	Remote Similarity	NPD3595	Approved
0.5944	Remote Similarity	NPD2605	Approved
0.5943	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD2228	Approved
0.5941	Remote Similarity	NPD2234	Approved
0.5941	Remote Similarity	NPD2229	Approved
0.5939	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD7427	Discontinued
0.5938	Remote Similarity	NPD1914	Approved
0.5936	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.5931	Remote Similarity	NPD5441	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD6502	Phase 2
0.5926	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.5916	Remote Similarity	NPD4123	Phase 3
0.5912	Remote Similarity	NPD9537	Phase 1
0.5912	Remote Similarity	NPD9536	Phase 1
0.5911	Remote Similarity	NPD8251	Approved
0.5911	Remote Similarity	NPD8099	Discontinued
0.5911	Remote Similarity	NPD8252	Approved
0.5904	Remote Similarity	NPD2209	Approved
0.5904	Remote Similarity	NPD3060	Approved
0.5904	Remote Similarity	NPD44	Approved
0.5904	Remote Similarity	NPD2211	Approved
0.5904	Remote Similarity	NPD6364	Approved
0.5899	Remote Similarity	NPD9634	Clinical (unspecified phase)
0.5897	Remote Similarity	NPD6873	Phase 2
0.5896	Remote Similarity	NPD6181	Discontinued
0.5894	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD1792	Phase 2
0.5893	Remote Similarity	NPD3021	Approved
0.5893	Remote Similarity	NPD3022	Approved
0.5886	Remote Similarity	NPD1751	Approved
0.5885	Remote Similarity	NPD6090	Discontinued
0.5882	Remote Similarity	NPD8156	Discontinued
0.5879	Remote Similarity	NPD1039	Discontinued
0.5879	Remote Similarity	NPD601	Approved
0.5879	Remote Similarity	NPD598	Approved
0.5879	Remote Similarity	NPD597	Approved
0.5873	Remote Similarity	NPD3400	Discontinued
0.587	Remote Similarity	NPD274	Approved
0.587	Remote Similarity	NPD275	Approved
0.5869	Remote Similarity	NPD7669	Phase 3
0.5862	Remote Similarity	NPD5303	Approved
0.5862	Remote Similarity	NPD5304	Approved
0.5862	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.586	Remote Similarity	NPD1753	Discontinued
0.5859	Remote Similarity	NPD7773	Phase 2
0.5859	Remote Similarity	NPD6788	Approved
0.5856	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.5855	Remote Similarity	NPD7523	Phase 3
0.585	Remote Similarity	NPD5677	Discontinued
0.5847	Remote Similarity	NPD1136	Approved
0.5847	Remote Similarity	NPD1130	Approved
0.5847	Remote Similarity	NPD1132	Approved
0.5846	Remote Similarity	NPD7463	Clinical (unspecified phase)
0.5845	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.5843	Remote Similarity	NPD1755	Approved
0.5838	Remote Similarity	NPD817	Approved
0.5838	Remote Similarity	NPD823	Approved
0.5837	Remote Similarity	NPD6967	Phase 2
0.5833	Remote Similarity	NPD9619	Approved
0.5833	Remote Similarity	NPD9621	Approved
0.5833	Remote Similarity	NPD3541	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD9620	Approved
0.5829	Remote Similarity	NPD3156	Discontinued
0.5825	Remote Similarity	NPD1973	Approved
0.5825	Remote Similarity	NPD1969	Clinical (unspecified phase)
0.5825	Remote Similarity	NPD1972	Approved
0.5824	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.5819	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.5819	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.5818	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.5817	Remote Similarity	NPD6146	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD1791	Approved
0.5814	Remote Similarity	NPD1793	Approved
0.5813	Remote Similarity	NPD27	Approved
0.5813	Remote Similarity	NPD2489	Approved
0.5812	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD6666	Approved
0.5812	Remote Similarity	NPD6667	Approved

Structure

NPC249113 OpenBabel07101718282D 43 45 0 0 0 0 0 0 0 0999 V2000 -0.8660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 -2.5981 -4.5000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 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 -1.7321 -8.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -4.3301 -4.5000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 25 2 0 0 0 0 15 35 1 0 0 0 0 16 24 2 0 0 0 0 16 36 1 0 0 0 0 17 26 2 0 0 0 0 17 37 1 0 0 0 0 18 38 2 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 33 2 3 0 0 0 27 34 1 0 0 0 0 27 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11686649
ChEMBL	CHEMBL454956
ZINC

Physicochemical Properties

Molecular Weight:	915.75
ALogP:	1.6325
MLogP:	2.67
XLogP:	5.363
# Rotatable Bonds:	25
Polar Surface Area:	183.51
# H-Bond Aceptor:	5
# H-Bond Donor:	7
# Rings:	3
# Heavy Atoms:	43

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