NPASS Natural Product

Natural Product: NPC471328

Natural Product ID:	NPC471328
Common Name:	3-(3-Bromo-4,5-Dihydroxyphenyl)-2-(3,5-Dibromo-4-Hydroxyphenyl)Propanoic Acid
IUPAC Name:	3-(3-bromo-4,5-dihydroxyphenyl)-2-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
Synonyms:
Molecular Formula:	C15H11Br3O5
Standard InCHIKey:	SVFYFOYQVOGZFH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H11Br3O5/c16-9-2-6(3-12(19)14(9)21)1-8(15(22)23)7-4-10(17)13(20)11(18)5-7/h2-5,8,19-21H,1H2,(H,22,23)
Canonical SMILES:	OC(=O)C(c1cc(Br)c(c(c1)Br)O)Cc1cc(O)c(c(c1)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
NPO17587	Polysiphonia urceolata	Species	Rhodomelaceae	Eukaryota				PMID[17765551]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	21900	nM	19278854

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 NPC471328 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	270
0.1-0.2	1322
0.2-0.3	3061
0.3-0.4	9754
0.4-0.5	4366
0.5-0.6	8317
0.6-0.7	3563
0.7-0.8	225
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.881	High Similarity	NPC38483
0.837	Intermediate Similarity	NPC105702
0.8346	Intermediate Similarity	NPC220311
0.8322	Intermediate Similarity	NPC474535
0.8267	Intermediate Similarity	NPC475697
0.8235	Intermediate Similarity	NPC474614
0.8222	Intermediate Similarity	NPC13004
0.8182	Intermediate Similarity	NPC184632
0.8168	Intermediate Similarity	NPC180207
0.8058	Intermediate Similarity	NPC300678
0.8	Intermediate Similarity	NPC163560
0.7986	Intermediate Similarity	NPC43613
0.7955	Intermediate Similarity	NPC117759
0.7953	Intermediate Similarity	NPC473358
0.7953	Intermediate Similarity	NPC222084
0.7943	Intermediate Similarity	NPC312155
0.7926	Intermediate Similarity	NPC84606
0.791	Intermediate Similarity	NPC136543
0.7899	Intermediate Similarity	NPC214553
0.7874	Intermediate Similarity	NPC54543
0.7872	Intermediate Similarity	NPC244890
0.7852	Intermediate Similarity	NPC219444
0.7832	Intermediate Similarity	NPC224663
0.7795	Intermediate Similarity	NPC471495
0.7786	Intermediate Similarity	NPC4665
0.7778	Intermediate Similarity	NPC197766
0.7778	Intermediate Similarity	NPC471236
0.7778	Intermediate Similarity	NPC156356
0.7769	Intermediate Similarity	NPC148969
0.7737	Intermediate Similarity	NPC213414
0.7737	Intermediate Similarity	NPC137117
0.7727	Intermediate Similarity	NPC79844
0.7724	Intermediate Similarity	NPC81137
0.7724	Intermediate Similarity	NPC160932
0.7721	Intermediate Similarity	NPC116562
0.7708	Intermediate Similarity	NPC177967
0.7708	Intermediate Similarity	NPC471237
0.7681	Intermediate Similarity	NPC142776
0.7676	Intermediate Similarity	NPC474135
0.7667	Intermediate Similarity	NPC178097
0.7664	Intermediate Similarity	NPC105999
0.7647	Intermediate Similarity	NPC472271
0.7643	Intermediate Similarity	NPC150929
0.7639	Intermediate Similarity	NPC199089
0.7619	Intermediate Similarity	NPC89341
0.7609	Intermediate Similarity	NPC85565
0.7609	Intermediate Similarity	NPC471927
0.7609	Intermediate Similarity	NPC288945
0.7606	Intermediate Similarity	NPC259017
0.7594	Intermediate Similarity	NPC277394
0.7594	Intermediate Similarity	NPC299252
0.7594	Intermediate Similarity	NPC61062
0.7591	Intermediate Similarity	NPC229213
0.7591	Intermediate Similarity	NPC296202
0.7569	Intermediate Similarity	NPC245386
0.7559	Intermediate Similarity	NPC239291
0.7536	Intermediate Similarity	NPC474169
0.7536	Intermediate Similarity	NPC473572
0.7534	Intermediate Similarity	NPC271942
0.7518	Intermediate Similarity	NPC7830
0.75	Intermediate Similarity	NPC118794
0.75	Intermediate Similarity	NPC474146
0.75	Intermediate Similarity	NPC34634
0.75	Intermediate Similarity	NPC265454
0.7481	Intermediate Similarity	NPC63126
0.7481	Intermediate Similarity	NPC328694
0.748	Intermediate Similarity	NPC471511
0.7467	Intermediate Similarity	NPC270848
0.7467	Intermediate Similarity	NPC122599
0.7467	Intermediate Similarity	NPC272868
0.7467	Intermediate Similarity	NPC109346
0.7465	Intermediate Similarity	NPC478071
0.7464	Intermediate Similarity	NPC47790
0.7462	Intermediate Similarity	NPC228343
0.7462	Intermediate Similarity	NPC254833
0.745	Intermediate Similarity	NPC147137
0.7445	Intermediate Similarity	NPC236520
0.7445	Intermediate Similarity	NPC294361
0.7445	Intermediate Similarity	NPC98305
0.7444	Intermediate Similarity	NPC94217
0.7413	Intermediate Similarity	NPC11449
0.7407	Intermediate Similarity	NPC278652
0.7407	Intermediate Similarity	NPC610
0.7407	Intermediate Similarity	NPC145023
0.7407	Intermediate Similarity	NPC200988
0.7407	Intermediate Similarity	NPC175799
0.7391	Intermediate Similarity	NPC322332
0.7383	Intermediate Similarity	NPC250597
0.7379	Intermediate Similarity	NPC471749
0.7376	Intermediate Similarity	NPC43706
0.7368	Intermediate Similarity	NPC33244
0.7368	Intermediate Similarity	NPC471488
0.7368	Intermediate Similarity	NPC88896
0.7353	Intermediate Similarity	NPC86198
0.7343	Intermediate Similarity	NPC85049
0.7338	Intermediate Similarity	NPC86900
0.7329	Intermediate Similarity	NPC176814
0.7329	Intermediate Similarity	NPC5310
0.7329	Intermediate Similarity	NPC300776
0.7329	Intermediate Similarity	NPC4982
0.7329	Intermediate Similarity	NPC68779
0.7324	Intermediate Similarity	NPC473708
0.7324	Intermediate Similarity	NPC474147
0.7319	Intermediate Similarity	NPC471486
0.7299	Intermediate Similarity	NPC70084
0.7299	Intermediate Similarity	NPC100395
0.7299	Intermediate Similarity	NPC109371
0.7299	Intermediate Similarity	NPC470215
0.7299	Intermediate Similarity	NPC470214
0.7297	Intermediate Similarity	NPC168680
0.7292	Intermediate Similarity	NPC226493
0.7292	Intermediate Similarity	NPC160081
0.7279	Intermediate Similarity	NPC325295
0.7279	Intermediate Similarity	NPC76308
0.7279	Intermediate Similarity	NPC72918
0.7279	Intermediate Similarity	NPC113295
0.7273	Intermediate Similarity	NPC234175
0.7266	Intermediate Similarity	NPC194416
0.7266	Intermediate Similarity	NPC177291
0.7259	Intermediate Similarity	NPC50782
0.7244	Intermediate Similarity	NPC223393
0.7244	Intermediate Similarity	NPC52472
0.7241	Intermediate Similarity	NPC243305
0.7241	Intermediate Similarity	NPC110800
0.7234	Intermediate Similarity	NPC15127
0.7231	Intermediate Similarity	NPC294902
0.7231	Intermediate Similarity	NPC1786
0.7231	Intermediate Similarity	NPC1075
0.723	Intermediate Similarity	NPC223836
0.7226	Intermediate Similarity	NPC7398
0.7222	Intermediate Similarity	NPC94810
0.7222	Intermediate Similarity	NPC241354
0.7222	Intermediate Similarity	NPC474536
0.7218	Intermediate Similarity	NPC297657
0.7214	Intermediate Similarity	NPC283514
0.7211	Intermediate Similarity	NPC293454
0.7203	Intermediate Similarity	NPC159987
0.7203	Intermediate Similarity	NPC107672
0.7203	Intermediate Similarity	NPC78061
0.7203	Intermediate Similarity	NPC122359
0.7197	Intermediate Similarity	NPC135103
0.7192	Intermediate Similarity	NPC303011
0.7185	Intermediate Similarity	NPC120280
0.7183	Intermediate Similarity	NPC53305
0.7183	Intermediate Similarity	NPC257589
0.7181	Intermediate Similarity	NPC308976
0.7179	Intermediate Similarity	NPC470710
0.7174	Intermediate Similarity	NPC42657
0.7174	Intermediate Similarity	NPC141791
0.7174	Intermediate Similarity	NPC263386
0.7174	Intermediate Similarity	NPC156654
0.7165	Intermediate Similarity	NPC245561
0.7164	Intermediate Similarity	NPC51698
0.7162	Intermediate Similarity	NPC43353
0.7161	Intermediate Similarity	NPC473608
0.7154	Intermediate Similarity	NPC13495
0.7153	Intermediate Similarity	NPC150919
0.7143	Intermediate Similarity	NPC226401
0.7143	Intermediate Similarity	NPC120982
0.7143	Intermediate Similarity	NPC147634
0.7143	Intermediate Similarity	NPC476282
0.7143	Intermediate Similarity	NPC471487
0.7143	Intermediate Similarity	NPC174096
0.7143	Intermediate Similarity	NPC79793
0.7143	Intermediate Similarity	NPC198336
0.7133	Intermediate Similarity	NPC127937
0.7133	Intermediate Similarity	NPC321561
0.7133	Intermediate Similarity	NPC92207
0.7123	Intermediate Similarity	NPC318799
0.7123	Intermediate Similarity	NPC198388
0.7122	Intermediate Similarity	NPC478121
0.7121	Intermediate Similarity	NPC233835
0.7114	Intermediate Similarity	NPC90431
0.7111	Intermediate Similarity	NPC471485
0.7111	Intermediate Similarity	NPC264558
0.7101	Intermediate Similarity	NPC471033
0.7101	Intermediate Similarity	NPC275519
0.7101	Intermediate Similarity	NPC311091
0.7099	Intermediate Similarity	NPC317592
0.7099	Intermediate Similarity	NPC188677
0.7095	Intermediate Similarity	NPC248150
0.7095	Intermediate Similarity	NPC471913
0.709	Intermediate Similarity	NPC268032
0.709	Intermediate Similarity	NPC187583
0.709	Intermediate Similarity	NPC179002
0.709	Intermediate Similarity	NPC257430
0.7087	Intermediate Similarity	NPC109955
0.7083	Intermediate Similarity	NPC281020
0.7083	Intermediate Similarity	NPC156539
0.7077	Intermediate Similarity	NPC261573
0.7077	Intermediate Similarity	NPC120693
0.7077	Intermediate Similarity	NPC8931
0.7077	Intermediate Similarity	NPC120719
0.7075	Intermediate Similarity	NPC5419
0.7075	Intermediate Similarity	NPC25581
0.7075	Intermediate Similarity	NPC61
0.7075	Intermediate Similarity	NPC18074
0.7071	Intermediate Similarity	NPC470848
0.7071	Intermediate Similarity	NPC164852
0.7071	Intermediate Similarity	NPC470849

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471328 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	288
0.1-0.2	1025
0.2-0.3	1634
0.3-0.4	3169
0.4-0.5	1884
0.5-0.6	962
0.6-0.7	194
0.7-0.8	5
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
0.7465	Intermediate Similarity	NPD9718	Approved
0.7462	Intermediate Similarity	NPD3022	Approved
0.7462	Intermediate Similarity	NPD3021	Approved
0.7133	Intermediate Similarity	NPD257	Approved
0.7133	Intermediate Similarity	NPD258	Approved
0.6972	Remote Similarity	NPD9269	Phase 2
0.6966	Remote Similarity	NPD9569	Approved
0.6959	Remote Similarity	NPD943	Approved
0.6883	Remote Similarity	NPD8166	Discontinued
0.6875	Remote Similarity	NPD1283	Approved
0.6871	Remote Similarity	NPD9536	Phase 1
0.6871	Remote Similarity	NPD9537	Phase 1
0.6852	Remote Similarity	NPD2296	Approved
0.6852	Remote Similarity	NPD4288	Approved
0.6846	Remote Similarity	NPD826	Approved
0.6846	Remote Similarity	NPD825	Approved
0.68	Remote Similarity	NPD275	Approved
0.68	Remote Similarity	NPD274	Approved
0.6779	Remote Similarity	NPD259	Phase 1
0.6769	Remote Similarity	NPD3020	Approved
0.6761	Remote Similarity	NPD3019	Approved
0.6761	Remote Similarity	NPD2932	Approved
0.6736	Remote Similarity	NPD1608	Approved
0.6712	Remote Similarity	NPD1164	Approved
0.6692	Remote Similarity	NPD9244	Approved
0.669	Remote Similarity	NPD9268	Approved
0.6689	Remote Similarity	NPD230	Phase 1
0.6689	Remote Similarity	NPD555	Phase 2
0.6667	Remote Similarity	NPD1281	Approved
0.6621	Remote Similarity	NPD1481	Phase 2
0.66	Remote Similarity	NPD3764	Approved
0.6575	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD6663	Approved
0.6552	Remote Similarity	NPD1201	Approved
0.6552	Remote Similarity	NPD1535	Discovery
0.6544	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD2859	Approved
0.6538	Remote Similarity	NPD2860	Approved
0.6528	Remote Similarity	NPD17	Approved
0.6525	Remote Similarity	NPD256	Approved
0.6525	Remote Similarity	NPD255	Approved
0.6519	Remote Similarity	NPD6190	Approved
0.6516	Remote Similarity	NPD9570	Approved
0.651	Remote Similarity	NPD5736	Approved
0.65	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD1470	Approved
0.6475	Remote Similarity	NPD228	Approved
0.6471	Remote Similarity	NPD6355	Discontinued
0.6462	Remote Similarity	NPD2934	Approved
0.6462	Remote Similarity	NPD2933	Approved
0.6456	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD4110	Phase 3
0.6452	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD3455	Phase 2
0.6438	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD9379	Approved
0.6429	Remote Similarity	NPD9377	Approved
0.6424	Remote Similarity	NPD7095	Approved
0.641	Remote Similarity	NPD5408	Approved
0.641	Remote Similarity	NPD5404	Approved
0.641	Remote Similarity	NPD2935	Discontinued
0.641	Remote Similarity	NPD5405	Approved
0.641	Remote Similarity	NPD5406	Approved
0.6405	Remote Similarity	NPD4060	Phase 1
0.64	Remote Similarity	NPD9494	Approved
0.6383	Remote Similarity	NPD5283	Phase 1
0.637	Remote Similarity	NPD3023	Approved
0.637	Remote Similarity	NPD3026	Approved
0.6364	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD288	Approved
0.6364	Remote Similarity	NPD9568	Approved
0.6345	Remote Similarity	NPD3024	Approved
0.6345	Remote Similarity	NPD3025	Approved
0.6343	Remote Similarity	NPD1242	Phase 1
0.6338	Remote Similarity	NPD2629	Approved
0.6336	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD1511	Approved
0.6333	Remote Similarity	NPD4287	Approved
0.6331	Remote Similarity	NPD6234	Discontinued
0.6316	Remote Similarity	NPD1223	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD9495	Approved
0.631	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6299	Remote Similarity	NPD2979	Phase 3
0.6291	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD1465	Phase 2
0.6286	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD1894	Discontinued
0.6276	Remote Similarity	NPD9545	Approved
0.6275	Remote Similarity	NPD6798	Discontinued
0.6275	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD2797	Approved
0.6266	Remote Similarity	NPD7266	Discontinued
0.6259	Remote Similarity	NPD3847	Discontinued
0.6259	Remote Similarity	NPD74	Approved
0.6259	Remote Similarity	NPD9266	Approved
0.6258	Remote Similarity	NPD1512	Approved
0.625	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.625	Remote Similarity	NPD4628	Phase 3
0.6242	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD2799	Discontinued
0.6242	Remote Similarity	NPD1755	Approved
0.6233	Remote Similarity	NPD1651	Approved
0.6231	Remote Similarity	NPD1239	Approved
0.6228	Remote Similarity	NPD37	Approved
0.6226	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6222	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD4010	Discontinued
0.6212	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD3027	Phase 3
0.6203	Remote Similarity	NPD2438	Suspended
0.62	Remote Similarity	NPD5311	Approved
0.62	Remote Similarity	NPD5310	Approved
0.6187	Remote Similarity	NPD9267	Approved
0.6187	Remote Similarity	NPD9264	Approved
0.6187	Remote Similarity	NPD9263	Approved
0.6182	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6169	Remote Similarity	NPD3268	Approved
0.6165	Remote Similarity	NPD844	Approved
0.6164	Remote Similarity	NPD1759	Phase 1
0.6159	Remote Similarity	NPD3053	Approved
0.6159	Remote Similarity	NPD1203	Approved
0.6159	Remote Similarity	NPD3055	Approved
0.6154	Remote Similarity	NPD447	Suspended
0.6149	Remote Similarity	NPD3750	Approved
0.6144	Remote Similarity	NPD2614	Approved
0.6138	Remote Similarity	NPD9493	Approved
0.6131	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD1929	Approved
0.6131	Remote Similarity	NPD1934	Approved
0.6131	Remote Similarity	NPD1930	Approved
0.6129	Remote Similarity	NPD4062	Phase 3
0.6129	Remote Similarity	NPD6233	Phase 2
0.6125	Remote Similarity	NPD5958	Discontinued
0.6122	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD1566	Phase 3
0.6119	Remote Similarity	NPD1564	Approved
0.6119	Remote Similarity	NPD1565	Approved
0.6118	Remote Similarity	NPD4965	Approved
0.6118	Remote Similarity	NPD4967	Phase 2
0.6118	Remote Similarity	NPD4966	Approved
0.6107	Remote Similarity	NPD3092	Approved
0.6101	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6101	Remote Similarity	NPD2531	Phase 2
0.6099	Remote Similarity	NPD1792	Phase 2
0.6099	Remote Similarity	NPD4750	Phase 3
0.6096	Remote Similarity	NPD5536	Phase 2
0.6096	Remote Similarity	NPD1758	Phase 1
0.6095	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.609	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.609	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.609	Remote Similarity	NPD3620	Phase 2
0.609	Remote Similarity	NPD1613	Approved
0.6089	Remote Similarity	NPD2802	Phase 3
0.6087	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD7635	Approved
0.6081	Remote Similarity	NPD9381	Approved
0.6081	Remote Similarity	NPD9384	Approved
0.608	Remote Similarity	NPD7228	Approved
0.6074	Remote Similarity	NPD3300	Phase 2
0.6071	Remote Similarity	NPD2342	Discontinued
0.6067	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6054	Remote Similarity	NPD3091	Approved
0.6053	Remote Similarity	NPD3094	Phase 2
0.6049	Remote Similarity	NPD3400	Discontinued
0.6049	Remote Similarity	NPD7003	Approved
0.6045	Remote Similarity	NPD1809	Phase 2
0.6042	Remote Similarity	NPD2234	Approved
0.6042	Remote Similarity	NPD2229	Approved
0.6042	Remote Similarity	NPD2228	Approved
0.6038	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD1169	Approved
0.6034	Remote Similarity	NPD6232	Discontinued
0.6031	Remote Similarity	NPD1086	Approved
0.6031	Remote Similarity	NPD1089	Approved
0.6031	Remote Similarity	NPD1090	Approved
0.6029	Remote Similarity	NPD2066	Phase 3
0.6026	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD4870	Approved
0.6026	Remote Similarity	NPD8032	Phase 2
0.6025	Remote Similarity	NPD4534	Discontinued
0.6023	Remote Similarity	NPD7473	Discontinued
0.6016	Remote Similarity	NPD111	Approved
0.6015	Remote Similarity	NPD1202	Approved
0.6015	Remote Similarity	NPD845	Approved
0.6014	Remote Similarity	NPD4105	Approved
0.6014	Remote Similarity	NPD4102	Approved
0.6014	Remote Similarity	NPD4093	Discontinued
0.6014	Remote Similarity	NPD5585	Approved
0.6013	Remote Similarity	NPD2798	Approved
0.6	Remote Similarity	NPD1445	Approved
0.6	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6	Remote Similarity	NPD9281	Approved
0.6	Remote Similarity	NPD1501	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4477	Approved
0.6	Remote Similarity	NPD1444	Approved
0.6	Remote Similarity	NPD4476	Approved
0.6	Remote Similarity	NPD2801	Approved
0.6	Remote Similarity	NPD5951	Approved
0.5987	Remote Similarity	NPD3059	Approved

Structure

NPC471328 OpenBabel07101718312D 23 24 0 0 1 0 0 0 0 0999 V2000 2.5981 -1.5000 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 0.8660 -1.5000 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 5.1962 -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 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 3 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 5.1962 -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 0.0000 -1.0000 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 0.0000 -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 0.8660 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 Br 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 6.9282 -3.0000 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 4.3301 0.5000 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 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44437163
ChEMBL	CHEMBL241791
ZINC

Physicochemical Properties

Molecular Weight:	507.82
ALogP:	1.2222
MLogP:	2.23
XLogP:	3.37
# Rotatable Bonds:	11
Polar Surface Area:	97.99
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	23

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