NPASS Natural Product

Natural Product: NPC473941

Natural Product ID:	NPC473941
Common Name:	N-[3-Bromo-2-(2,3-Dibromo-4,5-Dihydroxybenzyl)-4,5-Dihydroxybenzyl]Methyl Pyroglutamate
IUPAC Name:	methyl 1-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-5-oxopyrrolidine-2-carboxylate
Synonyms:
Molecular Formula:	C20H18Br3NO7
Standard InCHIKey:	JTKHRHBOOCMXFM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18Br3NO7/c1-31-20(30)11-2-3-14(27)24(11)7-9-6-13(26)18(28)16(22)10(9)4-8-5-12(25)19(29)17(23)15(8)21/h5-6,11,25-26,28-29H,2-4,7H2,1H3
Canonical SMILES:	COC(=O)C1CCC(=O)N1Cc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)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[15921411]

Biological Activity

Activity Type	# Activity
IC50	5
Others	3

Activity Type	# Activity
Cell Line	5
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10	ug/ml	24411199
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10	ug/ml	24411199
NPT19	Organism	Escherichia coli	Escherichia coli	MIC50	>	100	ug/ml	18474575
NPT20	Organism	Candida albicans	Candida albicans	MIC50	>	100	ug/ml	18474575
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	>	100	ug/ml	18474575
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10	ug/ml	24508135
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10	ug/ml	24508135
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10	ug/ml	24508135

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 NPC473941 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	223
0.1-0.2	1149
0.2-0.3	4838
0.3-0.4	8430
0.4-0.5	10616
0.5-0.6	5074
0.6-0.7	548
0.7-0.8	6
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9357	High Similarity	NPC475120
0.9123	High Similarity	NPC475688
0.8315	Intermediate Similarity	NPC249113
0.8207	Intermediate Similarity	NPC129885
0.8167	Intermediate Similarity	NPC288747
0.7771	Intermediate Similarity	NPC226514
0.7663	Intermediate Similarity	NPC191557
0.7386	Intermediate Similarity	NPC125852
0.7186	Intermediate Similarity	NPC65714
0.7079	Intermediate Similarity	NPC471592
0.7005	Intermediate Similarity	NPC474535
0.6968	Remote Similarity	NPC475697
0.6939	Remote Similarity	NPC73555
0.6889	Remote Similarity	NPC89341
0.6875	Remote Similarity	NPC163560
0.6872	Remote Similarity	NPC160932
0.6866	Remote Similarity	NPC230539
0.6818	Remote Similarity	NPC243404
0.6802	Remote Similarity	NPC220311
0.6782	Remote Similarity	NPC64140
0.6782	Remote Similarity	NPC174122
0.678	Remote Similarity	NPC471328
0.6769	Remote Similarity	NPC26108
0.6766	Remote Similarity	NPC80337
0.676	Remote Similarity	NPC224663
0.6757	Remote Similarity	NPC147390
0.6757	Remote Similarity	NPC428
0.6757	Remote Similarity	NPC476571
0.6757	Remote Similarity	NPC135538
0.6757	Remote Similarity	NPC246587
0.6757	Remote Similarity	NPC24233
0.6733	Remote Similarity	NPC234069
0.6703	Remote Similarity	NPC321505
0.6703	Remote Similarity	NPC191376
0.6703	Remote Similarity	NPC179825
0.6702	Remote Similarity	NPC111485
0.6685	Remote Similarity	NPC109346
0.6685	Remote Similarity	NPC323123
0.6684	Remote Similarity	NPC151895
0.6684	Remote Similarity	NPC97221
0.6684	Remote Similarity	NPC220858
0.6684	Remote Similarity	NPC192768
0.6684	Remote Similarity	NPC88249
0.6667	Remote Similarity	NPC248822
0.6667	Remote Similarity	NPC210140
0.6667	Remote Similarity	NPC24228
0.6667	Remote Similarity	NPC135006
0.6648	Remote Similarity	NPC474614
0.6635	Remote Similarity	NPC293624
0.6633	Remote Similarity	NPC137627
0.6631	Remote Similarity	NPC477565
0.6631	Remote Similarity	NPC103379
0.663	Remote Similarity	NPC211468
0.663	Remote Similarity	NPC170170
0.663	Remote Similarity	NPC219233
0.6601	Remote Similarity	NPC96275
0.6599	Remote Similarity	NPC473354
0.6598	Remote Similarity	NPC294516
0.6598	Remote Similarity	NPC107938
0.6597	Remote Similarity	NPC186063
0.6595	Remote Similarity	NPC185838
0.6593	Remote Similarity	NPC470709
0.6584	Remote Similarity	NPC116284
0.6569	Remote Similarity	NPC246591
0.6564	Remote Similarity	NPC276944
0.6564	Remote Similarity	NPC232514
0.6564	Remote Similarity	NPC238530
0.6564	Remote Similarity	NPC134858
0.6556	Remote Similarity	NPC6913
0.6553	Remote Similarity	NPC64066
0.6548	Remote Similarity	NPC273755
0.6545	Remote Similarity	NPC127674
0.6545	Remote Similarity	NPC278799
0.6545	Remote Similarity	NPC172765
0.6545	Remote Similarity	NPC207757
0.6545	Remote Similarity	NPC189266
0.6545	Remote Similarity	NPC39701
0.6545	Remote Similarity	NPC469817
0.6545	Remote Similarity	NPC276588
0.6545	Remote Similarity	NPC184026
0.6545	Remote Similarity	NPC2413
0.6545	Remote Similarity	NPC295691
0.6545	Remote Similarity	NPC249797
0.6545	Remote Similarity	NPC204828
0.6545	Remote Similarity	NPC5238
0.6545	Remote Similarity	NPC110416
0.6545	Remote Similarity	NPC54379
0.6545	Remote Similarity	NPC193949
0.6534	Remote Similarity	NPC13004
0.6531	Remote Similarity	NPC475123
0.6531	Remote Similarity	NPC475204
0.6524	Remote Similarity	NPC476151
0.6517	Remote Similarity	NPC21885
0.6515	Remote Similarity	NPC471165
0.6515	Remote Similarity	NPC476227
0.6513	Remote Similarity	NPC233650
0.651	Remote Similarity	NPC147091
0.6503	Remote Similarity	NPC251439
0.6502	Remote Similarity	NPC102760
0.65	Remote Similarity	NPC244890
0.6495	Remote Similarity	NPC205167
0.6491	Remote Similarity	NPC38483
0.6485	Remote Similarity	NPC474745
0.6482	Remote Similarity	NPC50016
0.6482	Remote Similarity	NPC476331
0.648	Remote Similarity	NPC300020
0.648	Remote Similarity	NPC302171
0.648	Remote Similarity	NPC33338
0.648	Remote Similarity	NPC88667
0.6474	Remote Similarity	NPC76213
0.6474	Remote Similarity	NPC277669
0.6473	Remote Similarity	NPC196231
0.6464	Remote Similarity	NPC109580
0.6464	Remote Similarity	NPC245386
0.6462	Remote Similarity	NPC61004
0.6457	Remote Similarity	NPC137117
0.6452	Remote Similarity	NPC16188
0.645	Remote Similarity	NPC256935
0.6448	Remote Similarity	NPC156356
0.6448	Remote Similarity	NPC40321
0.6447	Remote Similarity	NPC40234
0.6445	Remote Similarity	NPC207239
0.6442	Remote Similarity	NPC94499
0.6436	Remote Similarity	NPC476321
0.6436	Remote Similarity	NPC474325
0.6432	Remote Similarity	NPC159767
0.6432	Remote Similarity	NPC155506
0.6432	Remote Similarity	NPC473402
0.6429	Remote Similarity	NPC301050
0.6429	Remote Similarity	NPC131204
0.6425	Remote Similarity	NPC82763
0.6422	Remote Similarity	NPC138083
0.6422	Remote Similarity	NPC82472
0.642	Remote Similarity	NPC142776
0.6418	Remote Similarity	NPC45037
0.6415	Remote Similarity	NPC473450
0.6414	Remote Similarity	NPC89831
0.6414	Remote Similarity	NPC150879
0.6414	Remote Similarity	NPC230611
0.6411	Remote Similarity	NPC80514
0.641	Remote Similarity	NPC249274
0.641	Remote Similarity	NPC63931
0.6408	Remote Similarity	NPC162694
0.6408	Remote Similarity	NPC230098
0.6406	Remote Similarity	NPC2295
0.6406	Remote Similarity	NPC477564
0.6404	Remote Similarity	NPC220961
0.6404	Remote Similarity	NPC32154
0.6404	Remote Similarity	NPC471526
0.6404	Remote Similarity	NPC150929
0.6402	Remote Similarity	NPC475959
0.6394	Remote Similarity	NPC226708
0.6394	Remote Similarity	NPC102245
0.639	Remote Similarity	NPC474746
0.639	Remote Similarity	NPC475981
0.6386	Remote Similarity	NPC474470
0.6386	Remote Similarity	NPC237044
0.6386	Remote Similarity	NPC32064
0.6382	Remote Similarity	NPC306804
0.6378	Remote Similarity	NPC328750
0.6378	Remote Similarity	NPC474915
0.6378	Remote Similarity	NPC213206
0.6378	Remote Similarity	NPC188163
0.6377	Remote Similarity	NPC237579
0.6374	Remote Similarity	NPC312155
0.6373	Remote Similarity	NPC294951
0.6369	Remote Similarity	NPC105702
0.6369	Remote Similarity	NPC85049
0.6368	Remote Similarity	NPC207824
0.6368	Remote Similarity	NPC60538
0.6368	Remote Similarity	NPC267414
0.6364	Remote Similarity	NPC46009
0.6359	Remote Similarity	NPC168680
0.6359	Remote Similarity	NPC476989
0.6354	Remote Similarity	NPC82285
0.6354	Remote Similarity	NPC133011
0.6354	Remote Similarity	NPC26601
0.6354	Remote Similarity	NPC300678
0.635	Remote Similarity	NPC279871
0.6345	Remote Similarity	NPC324144
0.6344	Remote Similarity	NPC118794
0.6337	Remote Similarity	NPC304675
0.6337	Remote Similarity	NPC229166
0.6337	Remote Similarity	NPC199465
0.6337	Remote Similarity	NPC128560
0.6336	Remote Similarity	NPC272549
0.6333	Remote Similarity	NPC160081
0.6333	Remote Similarity	NPC226493
0.6333	Remote Similarity	NPC257390
0.6329	Remote Similarity	NPC169387
0.6329	Remote Similarity	NPC477259
0.6328	Remote Similarity	NPC318965
0.6327	Remote Similarity	NPC27410
0.6327	Remote Similarity	NPC166014
0.6326	Remote Similarity	NPC254581
0.6324	Remote Similarity	NPC314682
0.6324	Remote Similarity	NPC99723
0.6316	Remote Similarity	NPC233702
0.6313	Remote Similarity	NPC212794
0.6313	Remote Similarity	NPC253043

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473941 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	621
0.2-0.3	1062
0.3-0.4	2296
0.4-0.5	3324
0.5-0.6	1561
0.6-0.7	122
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
0.7609	Intermediate Similarity	NPD4010	Discontinued
0.6974	Remote Similarity	NPD6297	Approved
0.6954	Remote Similarity	NPD7281	Phase 3
0.6954	Remote Similarity	NPD7280	Phase 3
0.6919	Remote Similarity	NPD6851	Approved
0.6919	Remote Similarity	NPD6853	Approved
0.6839	Remote Similarity	NPD6688	Approved
0.6839	Remote Similarity	NPD6687	Approved
0.6699	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5137	Approved
0.6524	Remote Similarity	NPD8095	Phase 1
0.648	Remote Similarity	NPD259	Phase 1
0.6471	Remote Similarity	NPD2420	Approved
0.6471	Remote Similarity	NPD2421	Approved
0.6455	Remote Similarity	NPD1670	Discontinued
0.645	Remote Similarity	NPD5313	Approved
0.645	Remote Similarity	NPD5312	Approved
0.6447	Remote Similarity	NPD4166	Phase 2
0.6425	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD3845	Phase 1
0.6409	Remote Similarity	NPD555	Phase 2
0.6396	Remote Similarity	NPD6107	Approved
0.6387	Remote Similarity	NPD824	Approved
0.6378	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD9718	Approved
0.6359	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD825	Approved
0.6354	Remote Similarity	NPD826	Approved
0.633	Remote Similarity	NPD2422	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD3055	Approved
0.6328	Remote Similarity	NPD3053	Approved
0.6302	Remote Similarity	NPD3455	Phase 2
0.6283	Remote Similarity	NPD3641	Approved
0.6283	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD3639	Approved
0.6283	Remote Similarity	NPD3640	Phase 3
0.6274	Remote Similarity	NPD5564	Approved
0.6269	Remote Similarity	NPD6876	Approved
0.6269	Remote Similarity	NPD6875	Approved
0.6261	Remote Similarity	NPD8398	Clinical (unspecified phase)
0.6257	Remote Similarity	NPD9569	Approved
0.6243	Remote Similarity	NPD4619	Approved
0.6243	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD4621	Approved
0.6219	Remote Similarity	NPD2898	Approved
0.6201	Remote Similarity	NPD257	Approved
0.6201	Remote Similarity	NPD258	Approved
0.6196	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.619	Remote Similarity	NPD5241	Discontinued
0.619	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6188	Remote Similarity	NPD9537	Phase 1
0.6188	Remote Similarity	NPD9536	Phase 1
0.6178	Remote Similarity	NPD4584	Approved
0.6175	Remote Similarity	NPD3061	Approved
0.6175	Remote Similarity	NPD3059	Approved
0.6175	Remote Similarity	NPD3062	Approved
0.6168	Remote Similarity	NPD4420	Approved
0.6165	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6162	Remote Similarity	NPD2098	Approved
0.6154	Remote Similarity	NPD7118	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7110	Phase 1
0.6154	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.614	Remote Similarity	NPD6997	Phase 2
0.6135	Remote Similarity	NPD3337	Discontinued
0.6131	Remote Similarity	NPD7400	Phase 3
0.6131	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD1914	Approved
0.6108	Remote Similarity	NPD5314	Approved
0.6106	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.61	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.61	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.61	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD3645	Discontinued
0.6091	Remote Similarity	NPD2978	Approved
0.6091	Remote Similarity	NPD2977	Approved
0.6089	Remote Similarity	NPD5310	Approved
0.6089	Remote Similarity	NPD5311	Approved
0.6085	Remote Similarity	NPD5968	Phase 3
0.6085	Remote Similarity	NPD5165	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD4210	Discontinued
0.608	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.608	Remote Similarity	NPD7833	Phase 2
0.608	Remote Similarity	NPD7831	Phase 2
0.6066	Remote Similarity	NPD601	Approved
0.6066	Remote Similarity	NPD597	Approved
0.6066	Remote Similarity	NPD598	Approved
0.6061	Remote Similarity	NPD2097	Approved
0.6059	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6055	Remote Similarity	NPD5005	Approved
0.6055	Remote Similarity	NPD5006	Approved
0.605	Remote Similarity	NPD8303	Discontinued
0.6049	Remote Similarity	NPD6020	Phase 2
0.6043	Remote Similarity	NPD1753	Discontinued
0.604	Remote Similarity	NPD4652	Approved
0.6038	Remote Similarity	NPD2488	Approved
0.6038	Remote Similarity	NPD2490	Approved
0.6037	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD1132	Approved
0.6033	Remote Similarity	NPD1136	Approved
0.6033	Remote Similarity	NPD1130	Approved
0.6029	Remote Similarity	NPD5200	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6027	Remote Similarity	NPD7827	Phase 1
0.6023	Remote Similarity	NPD4093	Discontinued
0.6022	Remote Similarity	NPD817	Approved
0.6022	Remote Similarity	NPD823	Approved
0.6018	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD9570	Approved
0.601	Remote Similarity	NPD5242	Approved
0.601	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.601	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6009	Remote Similarity	NPD2493	Approved
0.6009	Remote Similarity	NPD3452	Approved
0.6009	Remote Similarity	NPD3450	Approved
0.6009	Remote Similarity	NPD2494	Approved
0.6	Remote Similarity	NPD4236	Phase 3
0.6	Remote Similarity	NPD4237	Approved
0.6	Remote Similarity	NPD5582	Discontinued
0.599	Remote Similarity	NPD4772	Phase 2
0.599	Remote Similarity	NPD4773	Phase 2
0.5989	Remote Similarity	NPD6294	Approved
0.5989	Remote Similarity	NPD6295	Approved
0.598	Remote Similarity	NPD5978	Approved
0.598	Remote Similarity	NPD5967	Approved
0.598	Remote Similarity	NPD5977	Approved
0.598	Remote Similarity	NPD2560	Approved
0.598	Remote Similarity	NPD2563	Approved
0.5979	Remote Similarity	NPD6090	Discontinued
0.5969	Remote Similarity	NPD4017	Approved
0.5968	Remote Similarity	NPD275	Approved
0.5968	Remote Similarity	NPD274	Approved
0.5966	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.596	Remote Similarity	NPD7011	Discontinued
0.596	Remote Similarity	NPD7298	Approved
0.5956	Remote Similarity	NPD4207	Discontinued
0.5953	Remote Similarity	NPD7669	Phase 3
0.5952	Remote Similarity	NPD8054	Approved
0.5952	Remote Similarity	NPD8053	Approved
0.5952	Remote Similarity	NPD6618	Phase 2
0.5949	Remote Similarity	NPD7131	Phase 3
0.5947	Remote Similarity	NPD7047	Phase 3
0.5943	Remote Similarity	NPD4435	Approved
0.5942	Remote Similarity	NPD5441	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD4666	Phase 3
0.5941	Remote Similarity	NPD2904	Discontinued
0.5941	Remote Similarity	NPD5677	Discontinued
0.5931	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.5928	Remote Similarity	NPD4582	Approved
0.5928	Remote Similarity	NPD4583	Approved
0.5924	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.5916	Remote Similarity	NPD3060	Approved
0.5914	Remote Similarity	NPD6346	Approved
0.5912	Remote Similarity	NPD3125	Approved
0.5909	Remote Similarity	NPD6385	Approved
0.5909	Remote Similarity	NPD6386	Approved
0.5907	Remote Similarity	NPD3141	Discontinued
0.5902	Remote Similarity	NPD3636	Approved
0.5902	Remote Similarity	NPD2489	Approved
0.5902	Remote Similarity	NPD3637	Approved
0.5902	Remote Similarity	NPD3635	Approved
0.5902	Remote Similarity	NPD27	Approved
0.5902	Remote Similarity	NPD5204	Approved
0.59	Remote Similarity	NPD7048	Phase 3
0.5896	Remote Similarity	NPD4434	Approved
0.5895	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.5894	Remote Similarity	NPD6042	Phase 2
0.5894	Remote Similarity	NPD42	Phase 2
0.5892	Remote Similarity	NPD5581	Approved
0.5892	Remote Similarity	NPD1329	Clinical (unspecified phase)
0.5892	Remote Similarity	NPD1330	Phase 2
0.5891	Remote Similarity	NPD5709	Phase 3
0.5882	Remote Similarity	NPD6747	Phase 1
0.5882	Remote Similarity	NPD4004	Approved
0.5882	Remote Similarity	NPD4002	Approved
0.5879	Remote Similarity	NPD7248	Discontinued
0.5879	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.5879	Remote Similarity	NPD4103	Phase 2
0.5877	Remote Similarity	NPD5946	Clinical (unspecified phase)
0.5876	Remote Similarity	NPD5303	Approved
0.5876	Remote Similarity	NPD5304	Approved
0.587	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.5869	Remote Similarity	NPD7291	Discontinued
0.5869	Remote Similarity	NPD7906	Approved
0.5867	Remote Similarity	NPD6030	Approved
0.5867	Remote Similarity	NPD6031	Approved
0.5864	Remote Similarity	NPD7037	Approved
0.5864	Remote Similarity	NPD6238	Discontinued
0.5862	Remote Similarity	NPD5823	Approved
0.586	Remote Similarity	NPD7296	Approved
0.586	Remote Similarity	NPD2674	Phase 3
0.5856	Remote Similarity	NPD4659	Approved
0.5856	Remote Similarity	NPD1755	Approved
0.5855	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.5855	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.5851	Remote Similarity	NPD2568	Approved

Structure

NPC473941 OpenBabel07101718182D 31 33 0 0 1 0 0 0 0 0999 V2000 5.7824 0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -4.2024 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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -2.5933 0.0000 C 0 0 3 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 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -3.9945 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 1.7321 -3.0000 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 -4.0000 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 6.3176 -1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -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 5.1962 -3.0000 0.0000 N 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 2.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 -4.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 7.2687 -1.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 -0.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 19 2 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 24 1 0 0 0 0 14 27 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11319566
ChEMBL	CHEMBL455861
ZINC

Physicochemical Properties

Molecular Weight:	620.86
ALogP:	0.2591
MLogP:	2.45
XLogP:	2.541
# Rotatable Bonds:	14
Polar Surface Area:	127.53
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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