NPASS Natural Product

Natural Product: NPC470566

Natural Product ID:	NPC470566
Common Name:	(-)-(1's)-6,1'-O,O-Dimethyl-7-Bromoaverantin
IUPAC Name:	2-bromo-1,6,8-trihydroxy-3-methoxy-7-[(1S)-1-methoxyhexyl]anthracene-9,10-dione
Synonyms:
Molecular Formula:	C22H23BrO7
Standard InCHIKey:	UVVVGQUPTFFAPV-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C22H23BrO7/c1-4-5-6-7-13(29-2)17-12(24)8-10-15(21(17)27)20(26)16-11(19(10)25)9-14(30-3)18(23)22(16)28/h8-9,13,24,27-28H,4-7H2,1-3H3/t13-/m0/s1
Canonical SMILES:	CCCCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1O)Br)OC)OC
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
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota				PMID[22703109]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT395	Cell Line	SF-268	Homo sapiens	IC50	>	50000	nM	DrugMatrix in vitro pharmacology data
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	50000	nM	24268596
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50000	nM	18824363

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 NPC470566 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	362
0.1-0.2	1466
0.2-0.3	2844
0.3-0.4	7466
0.4-0.5	5876
0.5-0.6	3471
0.6-0.7	4951
0.7-0.8	4107
0.8-0.85	320
0.85-0.9	25
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9937	High Similarity	NPC470567
0.8987	High Similarity	NPC470568
0.8931	High Similarity	NPC470569
0.8797	High Similarity	NPC289042
0.8797	High Similarity	NPC126767
0.8797	High Similarity	NPC56433
0.8797	High Similarity	NPC118027
0.8797	High Similarity	NPC190648
0.8797	High Similarity	NPC312929
0.8797	High Similarity	NPC245584
0.8758	High Similarity	NPC40356
0.8758	High Similarity	NPC154683
0.875	High Similarity	NPC147735
0.875	High Similarity	NPC255641
0.875	High Similarity	NPC290954
0.8671	High Similarity	NPC34482
0.8634	High Similarity	NPC294646
0.8616	High Similarity	NPC470570
0.8608	High Similarity	NPC48762
0.8608	High Similarity	NPC19896
0.8589	High Similarity	NPC208806
0.8562	High Similarity	NPC34802
0.8553	High Similarity	NPC49282
0.8544	High Similarity	NPC167663
0.8537	High Similarity	NPC66508
0.8537	High Similarity	NPC226656
0.8494	Intermediate Similarity	NPC324736
0.8491	Intermediate Similarity	NPC193703
0.8491	Intermediate Similarity	NPC21599
0.848	Intermediate Similarity	NPC24435
0.8476	Intermediate Similarity	NPC107109
0.8466	Intermediate Similarity	NPC474417
0.8466	Intermediate Similarity	NPC72958
0.8466	Intermediate Similarity	NPC149526
0.8466	Intermediate Similarity	NPC478148
0.8466	Intermediate Similarity	NPC232645
0.8457	Intermediate Similarity	NPC329933
0.8434	Intermediate Similarity	NPC199463
0.8434	Intermediate Similarity	NPC37543
0.8428	Intermediate Similarity	NPC84266
0.8415	Intermediate Similarity	NPC87708
0.8395	Intermediate Similarity	NPC2569
0.8395	Intermediate Similarity	NPC172329
0.8373	Intermediate Similarity	NPC77807
0.8373	Intermediate Similarity	NPC14561
0.8373	Intermediate Similarity	NPC5379
0.8365	Intermediate Similarity	NPC182255
0.8365	Intermediate Similarity	NPC94076
0.8365	Intermediate Similarity	NPC135524
0.8365	Intermediate Similarity	NPC49108
0.8364	Intermediate Similarity	NPC93552
0.8364	Intermediate Similarity	NPC214632
0.8354	Intermediate Similarity	NPC46882
0.8354	Intermediate Similarity	NPC132990
0.8344	Intermediate Similarity	NPC288036
0.8344	Intermediate Similarity	NPC65589
0.8344	Intermediate Similarity	NPC97028
0.8344	Intermediate Similarity	NPC158338
0.8344	Intermediate Similarity	NPC97029
0.8344	Intermediate Similarity	NPC100985
0.8333	Intermediate Similarity	NPC470342
0.8333	Intermediate Similarity	NPC472052
0.8333	Intermediate Similarity	NPC470810
0.8333	Intermediate Similarity	NPC472060
0.8323	Intermediate Similarity	NPC474637
0.8323	Intermediate Similarity	NPC178976
0.8323	Intermediate Similarity	NPC28632
0.8323	Intermediate Similarity	NPC478019
0.8323	Intermediate Similarity	NPC263483
0.8304	Intermediate Similarity	NPC477835
0.8303	Intermediate Similarity	NPC470340
0.8303	Intermediate Similarity	NPC113608
0.8303	Intermediate Similarity	NPC470338
0.8303	Intermediate Similarity	NPC268992
0.8303	Intermediate Similarity	NPC180944
0.8303	Intermediate Similarity	NPC51824
0.8303	Intermediate Similarity	NPC470337
0.8302	Intermediate Similarity	NPC253822
0.8302	Intermediate Similarity	NPC305845
0.8302	Intermediate Similarity	NPC204045
0.8293	Intermediate Similarity	NPC202595
0.8293	Intermediate Similarity	NPC280295
0.8282	Intermediate Similarity	NPC472056
0.8282	Intermediate Similarity	NPC27221
0.8282	Intermediate Similarity	NPC7025
0.8282	Intermediate Similarity	NPC256672
0.8272	Intermediate Similarity	NPC225173
0.8272	Intermediate Similarity	NPC163846
0.8261	Intermediate Similarity	NPC475201
0.8256	Intermediate Similarity	NPC324522
0.8256	Intermediate Similarity	NPC234497
0.8256	Intermediate Similarity	NPC105414
0.8256	Intermediate Similarity	NPC470341
0.8256	Intermediate Similarity	NPC472058
0.8253	Intermediate Similarity	NPC169990
0.8253	Intermediate Similarity	NPC155686
0.8253	Intermediate Similarity	NPC329844
0.8253	Intermediate Similarity	NPC210942
0.825	Intermediate Similarity	NPC52789
0.825	Intermediate Similarity	NPC55832
0.825	Intermediate Similarity	NPC26051
0.825	Intermediate Similarity	NPC268204
0.8246	Intermediate Similarity	NPC472051
0.8246	Intermediate Similarity	NPC472057
0.8242	Intermediate Similarity	NPC230848
0.8239	Intermediate Similarity	NPC472366
0.8232	Intermediate Similarity	NPC10027
0.8232	Intermediate Similarity	NPC65775
0.8232	Intermediate Similarity	NPC80370
0.8225	Intermediate Similarity	NPC284495
0.8225	Intermediate Similarity	NPC84571
0.8221	Intermediate Similarity	NPC7943
0.8221	Intermediate Similarity	NPC125801
0.8221	Intermediate Similarity	NPC22005
0.8221	Intermediate Similarity	NPC123202
0.8214	Intermediate Similarity	NPC201127
0.821	Intermediate Similarity	NPC476055
0.8204	Intermediate Similarity	NPC68727
0.8199	Intermediate Similarity	NPC277369
0.8199	Intermediate Similarity	NPC3732
0.8199	Intermediate Similarity	NPC215451
0.8187	Intermediate Similarity	NPC219917
0.8187	Intermediate Similarity	NPC48624
0.8187	Intermediate Similarity	NPC259166
0.8187	Intermediate Similarity	NPC101366
0.8187	Intermediate Similarity	NPC213659
0.8187	Intermediate Similarity	NPC100849
0.8187	Intermediate Similarity	NPC326109
0.8187	Intermediate Similarity	NPC204985
0.8187	Intermediate Similarity	NPC80962
0.8187	Intermediate Similarity	NPC215311
0.8187	Intermediate Similarity	NPC172250
0.8187	Intermediate Similarity	NPC144118
0.8182	Intermediate Similarity	NPC474660
0.8182	Intermediate Similarity	NPC225854
0.8176	Intermediate Similarity	NPC311740
0.8176	Intermediate Similarity	NPC138099
0.8176	Intermediate Similarity	NPC1268
0.8176	Intermediate Similarity	NPC242994
0.8166	Intermediate Similarity	NPC85121
0.8165	Intermediate Similarity	NPC471905
0.8161	Intermediate Similarity	NPC470562
0.816	Intermediate Similarity	NPC469758
0.816	Intermediate Similarity	NPC24136
0.816	Intermediate Similarity	NPC300540
0.816	Intermediate Similarity	NPC187282
0.816	Intermediate Similarity	NPC290133
0.8155	Intermediate Similarity	NPC146211
0.8155	Intermediate Similarity	NPC472050
0.8155	Intermediate Similarity	NPC180924
0.8148	Intermediate Similarity	NPC476178
0.8148	Intermediate Similarity	NPC475705
0.8148	Intermediate Similarity	NPC244691
0.8148	Intermediate Similarity	NPC51887
0.8148	Intermediate Similarity	NPC471906
0.8148	Intermediate Similarity	NPC117836
0.8144	Intermediate Similarity	NPC135522
0.814	Intermediate Similarity	NPC314653
0.814	Intermediate Similarity	NPC316262
0.814	Intermediate Similarity	NPC203426
0.8137	Intermediate Similarity	NPC321980
0.8137	Intermediate Similarity	NPC469404
0.8137	Intermediate Similarity	NPC232021
0.8137	Intermediate Similarity	NPC470087
0.8137	Intermediate Similarity	NPC470089
0.8137	Intermediate Similarity	NPC474961
0.8137	Intermediate Similarity	NPC40118
0.8137	Intermediate Similarity	NPC126534
0.8133	Intermediate Similarity	NPC258249
0.8129	Intermediate Similarity	NPC472059
0.8129	Intermediate Similarity	NPC15374
0.8125	Intermediate Similarity	NPC283429
0.8125	Intermediate Similarity	NPC181560
0.8125	Intermediate Similarity	NPC470211
0.8125	Intermediate Similarity	NPC477956
0.8125	Intermediate Similarity	NPC169452
0.8125	Intermediate Similarity	NPC109232
0.8125	Intermediate Similarity	NPC295384
0.8121	Intermediate Similarity	NPC233267
0.8121	Intermediate Similarity	NPC291049
0.8118	Intermediate Similarity	NPC313368
0.8118	Intermediate Similarity	NPC472618
0.8114	Intermediate Similarity	NPC5029
0.8114	Intermediate Similarity	NPC76128
0.8114	Intermediate Similarity	NPC30432
0.8114	Intermediate Similarity	NPC111536
0.8114	Intermediate Similarity	NPC470560
0.8114	Intermediate Similarity	NPC477836
0.8114	Intermediate Similarity	NPC271385
0.8113	Intermediate Similarity	NPC472419
0.8107	Intermediate Similarity	NPC44199
0.8107	Intermediate Similarity	NPC96342
0.8107	Intermediate Similarity	NPC164110
0.8107	Intermediate Similarity	NPC212967
0.8107	Intermediate Similarity	NPC272196
0.8107	Intermediate Similarity	NPC246647
0.8101	Intermediate Similarity	NPC254847
0.8098	Intermediate Similarity	NPC469764
0.8092	Intermediate Similarity	NPC125465
0.8086	Intermediate Similarity	NPC472006

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470566 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	368
0.1-0.2	1064
0.2-0.3	1764
0.3-0.4	2801
0.4-0.5	1855
0.5-0.6	954
0.6-0.7	255
0.7-0.8	97
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8176	Intermediate Similarity	NPD6959	Discontinued
0.8101	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD6232	Discontinued
0.7989	Intermediate Similarity	NPD7473	Discontinued
0.7929	Intermediate Similarity	NPD7819	Suspended
0.7879	Intermediate Similarity	NPD2532	Approved
0.7879	Intermediate Similarity	NPD2534	Approved
0.7879	Intermediate Similarity	NPD2533	Approved
0.7875	Intermediate Similarity	NPD1510	Phase 2
0.7862	Intermediate Similarity	NPD1607	Approved
0.7824	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4288	Approved
0.7778	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.776	Intermediate Similarity	NPD4287	Approved
0.7751	Intermediate Similarity	NPD4380	Phase 2
0.7736	Intermediate Similarity	NPD1240	Approved
0.773	Intermediate Similarity	NPD1549	Phase 2
0.7674	Intermediate Similarity	NPD2296	Approved
0.7669	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD2796	Approved
0.7605	Intermediate Similarity	NPD7390	Discontinued
0.7602	Intermediate Similarity	NPD7411	Suspended
0.7588	Intermediate Similarity	NPD3226	Approved
0.7586	Intermediate Similarity	NPD7075	Discontinued
0.7558	Intermediate Similarity	NPD1934	Approved
0.7514	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5844	Phase 1
0.7457	Intermediate Similarity	NPD6801	Discontinued
0.743	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD3882	Suspended
0.7429	Intermediate Similarity	NPD7768	Phase 2
0.7414	Intermediate Similarity	NPD2801	Approved
0.7401	Intermediate Similarity	NPD5494	Approved
0.7394	Intermediate Similarity	NPD2935	Discontinued
0.7394	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD3749	Approved
0.7365	Intermediate Similarity	NPD2800	Approved
0.7341	Intermediate Similarity	NPD6599	Discontinued
0.7333	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6166	Phase 2
0.733	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD3750	Approved
0.7318	Intermediate Similarity	NPD5711	Approved
0.7318	Intermediate Similarity	NPD5710	Approved
0.7317	Intermediate Similarity	NPD6651	Approved
0.7296	Intermediate Similarity	NPD1470	Approved
0.7294	Intermediate Similarity	NPD1511	Approved
0.7288	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD6559	Discontinued
0.7262	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD3818	Discontinued
0.7246	Intermediate Similarity	NPD2346	Discontinued
0.7219	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD1512	Approved
0.7193	Intermediate Similarity	NPD6799	Approved
0.7186	Intermediate Similarity	NPD5408	Approved
0.7186	Intermediate Similarity	NPD5404	Approved
0.7186	Intermediate Similarity	NPD5406	Approved
0.7186	Intermediate Similarity	NPD5405	Approved
0.7186	Intermediate Similarity	NPD6099	Approved
0.7186	Intermediate Similarity	NPD6100	Approved
0.7186	Intermediate Similarity	NPD1551	Phase 2
0.7135	Intermediate Similarity	NPD5953	Discontinued
0.7128	Intermediate Similarity	NPD6778	Approved
0.7128	Intermediate Similarity	NPD6780	Approved
0.7128	Intermediate Similarity	NPD6776	Approved
0.7128	Intermediate Similarity	NPD6782	Approved
0.7128	Intermediate Similarity	NPD6779	Approved
0.7128	Intermediate Similarity	NPD6781	Approved
0.7128	Intermediate Similarity	NPD6777	Approved
0.712	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD8151	Discontinued
0.7091	Intermediate Similarity	NPD943	Approved
0.7086	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD7074	Phase 3
0.7079	Intermediate Similarity	NPD3817	Phase 2
0.7069	Intermediate Similarity	NPD920	Approved
0.7062	Intermediate Similarity	NPD37	Approved
0.7044	Intermediate Similarity	NPD1201	Approved
0.7041	Intermediate Similarity	NPD2344	Approved
0.7027	Intermediate Similarity	NPD7054	Approved
0.7027	Intermediate Similarity	NPD7286	Phase 2
0.7024	Intermediate Similarity	NPD2799	Discontinued
0.7024	Intermediate Similarity	NPD3748	Approved
0.7022	Intermediate Similarity	NPD1465	Phase 2
0.7021	Intermediate Similarity	NPD8313	Approved
0.7021	Intermediate Similarity	NPD8312	Approved
0.702	Intermediate Similarity	NPD7696	Phase 3
0.702	Intermediate Similarity	NPD7435	Discontinued
0.702	Intermediate Similarity	NPD7698	Approved
0.702	Intermediate Similarity	NPD7697	Approved
0.7018	Intermediate Similarity	NPD4628	Phase 3
0.7018	Intermediate Similarity	NPD7003	Approved
0.7018	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7472	Approved
0.6989	Remote Similarity	NPD7458	Discontinued
0.6985	Remote Similarity	NPD7870	Phase 2
0.6985	Remote Similarity	NPD7871	Phase 2
0.6983	Remote Similarity	NPD5402	Approved
0.6968	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD6234	Discontinued
0.6959	Remote Similarity	NPD1243	Approved
0.6954	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD6797	Phase 2
0.6944	Remote Similarity	NPD4967	Phase 2
0.6944	Remote Similarity	NPD4966	Approved
0.6944	Remote Similarity	NPD4965	Approved
0.6943	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD7251	Discontinued
0.6911	Remote Similarity	NPD8150	Discontinued
0.6909	Remote Similarity	NPD4625	Phase 3
0.6902	Remote Similarity	NPD3926	Phase 2
0.6882	Remote Similarity	NPD3751	Discontinued
0.6881	Remote Similarity	NPD7701	Phase 2
0.6879	Remote Similarity	NPD2309	Approved
0.6878	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD7808	Phase 3
0.6875	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5403	Approved
0.6872	Remote Similarity	NPD6535	Approved
0.6872	Remote Similarity	NPD6534	Approved
0.6869	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7229	Phase 3
0.6839	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD2798	Approved
0.6824	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD7874	Approved
0.68	Remote Similarity	NPD6823	Phase 2
0.6793	Remote Similarity	NPD1247	Approved
0.6791	Remote Similarity	NPD7177	Discontinued
0.679	Remote Similarity	NPD3972	Approved
0.678	Remote Similarity	NPD7801	Approved
0.6776	Remote Similarity	NPD919	Approved
0.6768	Remote Similarity	NPD7700	Phase 2
0.6768	Remote Similarity	NPD7699	Phase 2
0.6766	Remote Similarity	NPD3764	Approved
0.6766	Remote Similarity	NPD2313	Discontinued
0.6761	Remote Similarity	NPD5401	Approved
0.675	Remote Similarity	NPD1651	Approved
0.6747	Remote Similarity	NPD4908	Phase 1
0.6746	Remote Similarity	NPD230	Phase 1
0.6744	Remote Similarity	NPD1471	Phase 3
0.6723	Remote Similarity	NPD6273	Approved
0.6707	Remote Similarity	NPD1283	Approved
0.6702	Remote Similarity	NPD7228	Approved
0.6702	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD4360	Phase 2
0.6701	Remote Similarity	NPD4363	Phase 3
0.6685	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2654	Approved
0.6667	Remote Similarity	NPD3787	Discontinued
0.665	Remote Similarity	NPD8319	Approved
0.665	Remote Similarity	NPD8320	Phase 1
0.665	Remote Similarity	NPD6213	Phase 3
0.665	Remote Similarity	NPD6212	Phase 3
0.665	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8434	Phase 2
0.6648	Remote Similarity	NPD5761	Phase 2
0.6648	Remote Similarity	NPD5760	Phase 2
0.6633	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD7783	Phase 2
0.6613	Remote Similarity	NPD7199	Phase 2
0.6606	Remote Similarity	NPD1876	Approved
0.6605	Remote Similarity	NPD4626	Approved
0.6583	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD4361	Phase 2
0.6568	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD1203	Approved
0.6562	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD6832	Phase 2
0.6545	Remote Similarity	NPD4749	Approved
0.6545	Remote Similarity	NPD1729	Discontinued
0.6543	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD4308	Phase 3
0.6532	Remote Similarity	NPD7033	Discontinued
0.6524	Remote Similarity	NPD1281	Approved
0.6524	Remote Similarity	NPD1610	Phase 2
0.6517	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD3027	Phase 3
0.6505	Remote Similarity	NPD6973	Clinical (unspecified phase)

Structure

NPC470566 OpenBabel07101718222D 30 32 0 0 1 0 0 0 0 0999 V2000 2.5981 2.5000 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 -2.5981 -1.5000 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 4.3301 2.5000 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 5.1962 1.0000 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 -0.0000 -2.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 1 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 2.5981 -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 -0.8660 -0.5000 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 1.7321 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 0.0000 0.0000 0.0000 C 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 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 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 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 7 1 6 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	60199899
ChEMBL	CHEMBL2071285
ZINC

Physicochemical Properties

Molecular Weight:	478.06
ALogP:	-2.2744
MLogP:	3
XLogP:	2.355
# Rotatable Bonds:	14
Polar Surface Area:	113.29
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	30

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