NPASS Natural Product

Natural Product: NPC109346

Natural Product ID:	NPC109346
Common Name:	6-(2,3-Dibromo-4,5-Dihydroxybenzyl)-2,3-Dibromo-4,5-Dihydroxy Benzyl Methyl Ether
IUPAC Name:	3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol
Synonyms:
Molecular Formula:	C15H12Br4O5
Standard InCHIKey:	QWSVGLPQWGUHDB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12Br4O5/c1-24-4-7-6(13(21)15(23)12(19)10(7)17)2-5-3-8(20)14(22)11(18)9(5)16/h3,20-23H,2,4H2,1H3
Canonical SMILES:	COCc1c(Cc2cc(O)c(c(c2Br)Br)O)c(O)c(c(c1Br)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
NPO15063	Leathesia nana	Species	Chordariaceae	Eukaryota				PMID[15497936]

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
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	2700	nM	18980381
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	8800	nM	18980381
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	16800	nM	18595718
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	4800	nM	23993676
NPT81	Cell Line	A549	Homo sapiens	IC50	=	2500	nM	21082802

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 NPC109346 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	356
0.1-0.2	1576
0.2-0.3	4367
0.3-0.4	9900
0.4-0.5	3087
0.5-0.6	7598
0.6-0.7	3781
0.7-0.8	186
0.8-0.85	19
0.85-0.9	13
0.9-0.95	5
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9632	High Similarity	NPC160932
0.9493	High Similarity	NPC89341
0.9197	High Similarity	NPC245386
0.9124	High Similarity	NPC163560
0.9	High Similarity	NPC156356
0.9	High Similarity	NPC168680
0.8971	High Similarity	NPC85049
0.8913	High Similarity	NPC300678
0.8905	High Similarity	NPC160081
0.8905	High Similarity	NPC226493
0.8865	High Similarity	NPC271942
0.8844	High Similarity	NPC7398
0.8832	High Similarity	NPC474614
0.8794	High Similarity	NPC224663
0.8676	High Similarity	NPC220311
0.8652	High Similarity	NPC312155
0.8582	High Similarity	NPC244890
0.8514	High Similarity	NPC88896
0.8511	High Similarity	NPC303011
0.8478	Intermediate Similarity	NPC43706
0.8467	Intermediate Similarity	NPC137117
0.8456	Intermediate Similarity	NPC229213
0.844	Intermediate Similarity	NPC43613
0.8417	Intermediate Similarity	NPC474147
0.8417	Intermediate Similarity	NPC473708
0.8394	Intermediate Similarity	NPC473572
0.8394	Intermediate Similarity	NPC474169
0.8357	Intermediate Similarity	NPC150929
0.8321	Intermediate Similarity	NPC47790
0.8299	Intermediate Similarity	NPC118794
0.8286	Intermediate Similarity	NPC13004
0.8214	Intermediate Similarity	NPC134219
0.8162	Intermediate Similarity	NPC38483
0.8153	Intermediate Similarity	NPC38980
0.8105	Intermediate Similarity	NPC152947
0.8089	Intermediate Similarity	NPC475697
0.8025	Intermediate Similarity	NPC474535
0.8	Intermediate Similarity	NPC84606
0.7929	Intermediate Similarity	NPC219444
0.7857	Intermediate Similarity	NPC136543
0.7842	Intermediate Similarity	NPC474146
0.781	Intermediate Similarity	NPC79844
0.7792	Intermediate Similarity	NPC113862
0.7762	Intermediate Similarity	NPC142776
0.766	Intermediate Similarity	NPC227976
0.766	Intermediate Similarity	NPC470414
0.7551	Intermediate Similarity	NPC474536
0.7467	Intermediate Similarity	NPC471328
0.7464	Intermediate Similarity	NPC471488
0.7464	Intermediate Similarity	NPC471485
0.7419	Intermediate Similarity	NPC184632
0.7413	Intermediate Similarity	NPC471486
0.7372	Intermediate Similarity	NPC471487
0.7365	Intermediate Similarity	NPC472968
0.7357	Intermediate Similarity	NPC50782
0.7355	Intermediate Similarity	NPC474851
0.7355	Intermediate Similarity	NPC474850
0.7343	Intermediate Similarity	NPC472071
0.7338	Intermediate Similarity	NPC33244
0.7315	Intermediate Similarity	NPC105702
0.7299	Intermediate Similarity	NPC473372
0.7297	Intermediate Similarity	NPC21563
0.7297	Intermediate Similarity	NPC106511
0.7286	Intermediate Similarity	NPC94217
0.7273	Intermediate Similarity	NPC117759
0.7267	Intermediate Similarity	NPC143483
0.7267	Intermediate Similarity	NPC126836
0.726	Intermediate Similarity	NPC473451
0.725	Intermediate Similarity	NPC473608
0.7226	Intermediate Similarity	NPC471495
0.7219	Intermediate Similarity	NPC312341
0.7219	Intermediate Similarity	NPC15543
0.7214	Intermediate Similarity	NPC76400
0.7211	Intermediate Similarity	NPC131747
0.7211	Intermediate Similarity	NPC257682
0.7211	Intermediate Similarity	NPC146355
0.7208	Intermediate Similarity	NPC133025
0.7208	Intermediate Similarity	NPC234952
0.719	Intermediate Similarity	NPC289258
0.719	Intermediate Similarity	NPC188378
0.719	Intermediate Similarity	NPC555
0.719	Intermediate Similarity	NPC160697
0.719	Intermediate Similarity	NPC56764
0.719	Intermediate Similarity	NPC276026
0.719	Intermediate Similarity	NPC469659
0.719	Intermediate Similarity	NPC206737
0.719	Intermediate Similarity	NPC311256
0.719	Intermediate Similarity	NPC7515
0.7181	Intermediate Similarity	NPC165045
0.7181	Intermediate Similarity	NPC266555
0.7181	Intermediate Similarity	NPC5428
0.7181	Intermediate Similarity	NPC118533
0.7174	Intermediate Similarity	NPC54543
0.7171	Intermediate Similarity	NPC303144
0.7171	Intermediate Similarity	NPC59239
0.7171	Intermediate Similarity	NPC228843
0.7162	Intermediate Similarity	NPC33654
0.7162	Intermediate Similarity	NPC148627
0.7161	Intermediate Similarity	NPC46277
0.7161	Intermediate Similarity	NPC156948
0.7161	Intermediate Similarity	NPC86605
0.7161	Intermediate Similarity	NPC301765
0.7161	Intermediate Similarity	NPC3072
0.7152	Intermediate Similarity	NPC99795
0.7143	Intermediate Similarity	NPC84086
0.7143	Intermediate Similarity	NPC55239
0.7143	Intermediate Similarity	NPC240279
0.7143	Intermediate Similarity	NPC199089
0.7143	Intermediate Similarity	NPC214853
0.7143	Intermediate Similarity	NPC180602
0.7143	Intermediate Similarity	NPC471693
0.7133	Intermediate Similarity	NPC21867
0.7133	Intermediate Similarity	NPC282703
0.7133	Intermediate Similarity	NPC128208
0.7133	Intermediate Similarity	NPC154866
0.7133	Intermediate Similarity	NPC11258
0.7133	Intermediate Similarity	NPC184733
0.7133	Intermediate Similarity	NPC45774
0.7133	Intermediate Similarity	NPC129570
0.7124	Intermediate Similarity	NPC170185
0.7124	Intermediate Similarity	NPC32778
0.7122	Intermediate Similarity	NPC473358
0.7115	Intermediate Similarity	NPC184613
0.7115	Intermediate Similarity	NPC6300
0.7115	Intermediate Similarity	NPC32630
0.7115	Intermediate Similarity	NPC114171
0.7115	Intermediate Similarity	NPC230124
0.7115	Intermediate Similarity	NPC471183
0.7113	Intermediate Similarity	NPC472893
0.7105	Intermediate Similarity	NPC158078
0.7105	Intermediate Similarity	NPC78575
0.7101	Intermediate Similarity	NPC233835
0.7097	Intermediate Similarity	NPC143139
0.7097	Intermediate Similarity	NPC202846
0.7081	Intermediate Similarity	NPC178097
0.7078	Intermediate Similarity	NPC125649
0.7078	Intermediate Similarity	NPC209199
0.7078	Intermediate Similarity	NPC187616
0.7078	Intermediate Similarity	NPC193026
0.7078	Intermediate Similarity	NPC49603
0.7078	Intermediate Similarity	NPC471942
0.7075	Intermediate Similarity	NPC85488
0.7073	Intermediate Similarity	NPC135103
0.7067	Intermediate Similarity	NPC169474
0.7067	Intermediate Similarity	NPC124452
0.7067	Intermediate Similarity	NPC246620
0.7067	Intermediate Similarity	NPC159968
0.7067	Intermediate Similarity	NPC74817
0.7067	Intermediate Similarity	NPC293054
0.7067	Intermediate Similarity	NPC282000
0.7067	Intermediate Similarity	NPC82679
0.7067	Intermediate Similarity	NPC324112
0.7067	Intermediate Similarity	NPC236791
0.7059	Intermediate Similarity	NPC6451
0.7051	Intermediate Similarity	NPC151656
0.7042	Intermediate Similarity	NPC120280
0.7039	Intermediate Similarity	NPC77040
0.7039	Intermediate Similarity	NPC187998
0.7039	Intermediate Similarity	NPC311680
0.7039	Intermediate Similarity	NPC241522
0.7039	Intermediate Similarity	NPC234488
0.7039	Intermediate Similarity	NPC92164
0.7039	Intermediate Similarity	NPC145305
0.7039	Intermediate Similarity	NPC64201
0.7039	Intermediate Similarity	NPC51840
0.7039	Intermediate Similarity	NPC242807
0.7039	Intermediate Similarity	NPC153739
0.7039	Intermediate Similarity	NPC299221
0.7039	Intermediate Similarity	NPC174495
0.7039	Intermediate Similarity	NPC42300
0.7039	Intermediate Similarity	NPC257582
0.7034	Intermediate Similarity	NPC320987
0.7034	Intermediate Similarity	NPC477803
0.7034	Intermediate Similarity	NPC217174
0.7034	Intermediate Similarity	NPC176893
0.7034	Intermediate Similarity	NPC181969
0.7032	Intermediate Similarity	NPC69029
0.7032	Intermediate Similarity	NPC200557
0.7032	Intermediate Similarity	NPC313081
0.7032	Intermediate Similarity	NPC108198
0.7032	Intermediate Similarity	NPC256262
0.7032	Intermediate Similarity	NPC158142
0.7032	Intermediate Similarity	NPC294884
0.7032	Intermediate Similarity	NPC10314
0.703	Intermediate Similarity	NPC294870
0.7027	Intermediate Similarity	NPC136319
0.7027	Intermediate Similarity	NPC280704
0.7025	Intermediate Similarity	NPC265075
0.702	Intermediate Similarity	NPC277458
0.702	Intermediate Similarity	NPC245826
0.702	Intermediate Similarity	NPC23012
0.702	Intermediate Similarity	NPC148366
0.702	Intermediate Similarity	NPC311293
0.702	Intermediate Similarity	NPC28765
0.702	Intermediate Similarity	NPC307050
0.702	Intermediate Similarity	NPC474178
0.702	Intermediate Similarity	NPC252307
0.7014	Intermediate Similarity	NPC293619
0.7013	Intermediate Similarity	NPC474453
0.7013	Intermediate Similarity	NPC11060

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC109346 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	367
0.1-0.2	1116
0.2-0.3	2071
0.3-0.4	3108
0.4-0.5	1494
0.5-0.6	904
0.6-0.7	100
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
0.7	Intermediate Similarity	NPD4010	Discontinued
0.6974	Remote Similarity	NPD3027	Phase 3
0.6954	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1613	Approved
0.6929	Remote Similarity	NPD3021	Approved
0.6929	Remote Similarity	NPD3022	Approved
0.6908	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD9244	Approved
0.6713	Remote Similarity	NPD228	Approved
0.6647	Remote Similarity	NPD4288	Approved
0.6579	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD3620	Phase 2
0.6519	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD4060	Phase 1
0.6516	Remote Similarity	NPD2861	Phase 2
0.6507	Remote Similarity	NPD5283	Phase 1
0.6506	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD1610	Phase 2
0.6447	Remote Similarity	NPD3705	Approved
0.6402	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.638	Remote Similarity	NPD7266	Discontinued
0.6369	Remote Similarity	NPD4908	Phase 1
0.6364	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD8095	Phase 1
0.6312	Remote Similarity	NPD1558	Phase 1
0.6291	Remote Similarity	NPD1548	Phase 1
0.6289	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD3020	Approved
0.6282	Remote Similarity	NPD3094	Phase 2
0.6273	Remote Similarity	NPD230	Phase 1
0.625	Remote Similarity	NPD6234	Discontinued
0.6243	Remote Similarity	NPD1934	Approved
0.6241	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6234	Remote Similarity	NPD3092	Approved
0.6226	Remote Similarity	NPD4625	Phase 3
0.6216	Remote Similarity	NPD7635	Approved
0.6213	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD9381	Approved
0.6209	Remote Similarity	NPD9384	Approved
0.6207	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6205	Remote Similarity	NPD6674	Discontinued
0.6203	Remote Similarity	NPD3018	Phase 2
0.6201	Remote Similarity	NPD6688	Approved
0.6201	Remote Similarity	NPD6687	Approved
0.619	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6187	Remote Similarity	NPD2859	Approved
0.6187	Remote Similarity	NPD2860	Approved
0.6171	Remote Similarity	NPD2296	Approved
0.6154	Remote Similarity	NPD9622	Approved
0.6154	Remote Similarity	NPD1511	Approved
0.6149	Remote Similarity	NPD37	Approved
0.6143	Remote Similarity	NPD288	Approved
0.6139	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6131	Remote Similarity	NPD2677	Approved
0.6127	Remote Similarity	NPD1242	Phase 1
0.6122	Remote Similarity	NPD4750	Phase 3
0.6115	Remote Similarity	NPD2934	Approved
0.6115	Remote Similarity	NPD2933	Approved
0.6115	Remote Similarity	NPD6696	Suspended
0.6111	Remote Similarity	NPD943	Approved
0.6111	Remote Similarity	NPD3062	Approved
0.6111	Remote Similarity	NPD3059	Approved
0.6111	Remote Similarity	NPD3061	Approved
0.6104	Remote Similarity	NPD4626	Approved
0.6096	Remote Similarity	NPD2342	Discontinued
0.6093	Remote Similarity	NPD6671	Approved
0.6093	Remote Similarity	NPD709	Approved
0.6085	Remote Similarity	NPD4287	Approved
0.6084	Remote Similarity	NPD846	Approved
0.6084	Remote Similarity	NPD940	Approved
0.6082	Remote Similarity	NPD1512	Approved
0.6078	Remote Similarity	NPD3091	Approved
0.6075	Remote Similarity	NPD3337	Discontinued
0.6071	Remote Similarity	NPD844	Approved
0.6071	Remote Similarity	NPD8166	Discontinued
0.6051	Remote Similarity	NPD2982	Phase 2
0.6051	Remote Similarity	NPD4749	Approved
0.6051	Remote Similarity	NPD2983	Phase 2
0.6045	Remote Similarity	NPD4966	Approved
0.6045	Remote Similarity	NPD4967	Phase 2
0.6045	Remote Similarity	NPD4965	Approved
0.6045	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD9620	Approved
0.6038	Remote Similarity	NPD9619	Approved
0.6038	Remote Similarity	NPD9621	Approved
0.6037	Remote Similarity	NPD5314	Approved
0.6036	Remote Similarity	NPD6190	Approved
0.6027	Remote Similarity	NPD968	Approved
0.6024	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6023	Remote Similarity	NPD2801	Approved
0.6023	Remote Similarity	NPD1465	Phase 2
0.6013	Remote Similarity	NPD1283	Approved
0.6013	Remote Similarity	NPD8651	Approved
0.6012	Remote Similarity	NPD3060	Approved
0.6012	Remote Similarity	NPD2238	Phase 2
0.6011	Remote Similarity	NPD7228	Approved
0.6	Remote Similarity	NPD9379	Approved
0.6	Remote Similarity	NPD9377	Approved
0.6	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD5109	Approved
0.5988	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD5110	Phase 2
0.5988	Remote Similarity	NPD5111	Phase 2
0.5988	Remote Similarity	NPD5762	Approved
0.5988	Remote Similarity	NPD3764	Approved
0.5988	Remote Similarity	NPD5763	Approved
0.5987	Remote Similarity	NPD2232	Approved
0.5987	Remote Similarity	NPD2230	Approved
0.5987	Remote Similarity	NPD2233	Approved
0.5987	Remote Similarity	NPD2981	Phase 2
0.5987	Remote Similarity	NPD7157	Approved
0.5977	Remote Similarity	NPD4005	Discontinued
0.5976	Remote Similarity	NPD5735	Approved
0.5975	Remote Similarity	NPD4339	Clinical (unspecified phase)
0.5967	Remote Similarity	NPD6232	Discontinued
0.5964	Remote Similarity	NPD651	Clinical (unspecified phase)
0.5957	Remote Similarity	NPD1809	Phase 2
0.5955	Remote Similarity	NPD3882	Suspended
0.5952	Remote Similarity	NPD970	Clinical (unspecified phase)
0.5949	Remote Similarity	NPD1669	Approved
0.5946	Remote Similarity	NPD2684	Approved
0.5938	Remote Similarity	NPD6584	Phase 3
0.5935	Remote Similarity	NPD5691	Approved
0.5935	Remote Similarity	NPD1651	Approved
0.5935	Remote Similarity	NPD1357	Approved
0.5926	Remote Similarity	NPD1223	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD1091	Approved
0.5924	Remote Similarity	NPD1611	Approved
0.5924	Remote Similarity	NPD1201	Approved
0.5921	Remote Similarity	NPD497	Approved
0.592	Remote Similarity	NPD1653	Approved
0.5912	Remote Similarity	NPD7199	Phase 2
0.5909	Remote Similarity	NPD5536	Phase 2
0.5902	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD6166	Phase 2
0.5902	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.5901	Remote Similarity	NPD9494	Approved
0.5897	Remote Similarity	NPD3095	Discontinued
0.5897	Remote Similarity	NPD5126	Approved
0.5897	Remote Similarity	NPD5125	Phase 3
0.5896	Remote Similarity	NPD2184	Approved
0.5896	Remote Similarity	NPD2183	Approved
0.5894	Remote Similarity	NPD7843	Approved
0.5893	Remote Similarity	NPD1375	Discontinued
0.589	Remote Similarity	NPD601	Approved
0.589	Remote Similarity	NPD598	Approved
0.589	Remote Similarity	NPD597	Approved
0.5886	Remote Similarity	NPD1840	Phase 2
0.5886	Remote Similarity	NPD1608	Approved
0.5879	Remote Similarity	NPD6355	Discontinued
0.5879	Remote Similarity	NPD3657	Discovery
0.5878	Remote Similarity	NPD290	Approved
0.5875	Remote Similarity	NPD1470	Approved
0.5875	Remote Similarity	NPD3053	Approved
0.5875	Remote Similarity	NPD3055	Approved
0.5872	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.5872	Remote Similarity	NPD7041	Phase 2
0.587	Remote Similarity	NPD7473	Discontinued
0.5868	Remote Similarity	NPD1169	Approved
0.5868	Remote Similarity	NPD1753	Discontinued
0.5868	Remote Similarity	NPD1510	Phase 2
0.5855	Remote Similarity	NPD498	Approved
0.5855	Remote Similarity	NPD1398	Phase 1
0.5855	Remote Similarity	NPD495	Approved
0.5855	Remote Similarity	NPD496	Approved
0.5854	Remote Similarity	NPD1132	Approved
0.5854	Remote Similarity	NPD2674	Phase 3
0.5854	Remote Similarity	NPD1130	Approved
0.5854	Remote Similarity	NPD1136	Approved
0.5848	Remote Similarity	NPD5241	Discontinued
0.5848	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.5847	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.5843	Remote Similarity	NPD2978	Approved
0.5843	Remote Similarity	NPD2977	Approved
0.5843	Remote Similarity	NPD823	Approved
0.5843	Remote Similarity	NPD4097	Suspended
0.5843	Remote Similarity	NPD817	Approved
0.5839	Remote Similarity	NPD4624	Approved
0.5838	Remote Similarity	NPD4123	Phase 3
0.5833	Remote Similarity	NPD2935	Discontinued
0.5833	Remote Similarity	NPD4093	Discontinued
0.5828	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.5828	Remote Similarity	NPD7095	Approved
0.5824	Remote Similarity	NPD4237	Approved
0.5824	Remote Similarity	NPD5177	Phase 3
0.5824	Remote Similarity	NPD4236	Phase 3
0.5823	Remote Similarity	NPD422	Phase 1
0.5823	Remote Similarity	NPD1281	Approved
0.5818	Remote Similarity	NPD826	Approved
0.5818	Remote Similarity	NPD825	Approved
0.5818	Remote Similarity	NPD1240	Approved
0.5816	Remote Similarity	NPD845	Approved
0.5815	Remote Similarity	NPD27	Approved
0.5815	Remote Similarity	NPD2489	Approved
0.5813	Remote Similarity	NPD5310	Approved

Structure

NPC109346 OpenBabel07101718242D 24 25 0 0 0 0 0 0 0 0999 V2000 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -0.0000 3.0000 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 -0.0000 2.0000 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 -3.4641 2.0000 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 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 -0.8660 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 2.0000 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 -3.4641 -1.0000 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 -5.1962 -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 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 14 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11273349
ChEMBL	CHEMBL482585
ZINC

Physicochemical Properties

Molecular Weight:	587.74
ALogP:	2.13
MLogP:	2.12
XLogP:	3.359
# Rotatable Bonds:	13
Polar Surface Area:	90.15
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	24

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