NPASS Natural Product

Natural Product: NPC470567

Natural Product ID:	NPC470567
Common Name:	(-)-(1's)-6-O-Methyl-7-Bromoaverantin
IUPAC Name:	2-bromo-1,6,8-trihydroxy-7-[(1S)-1-hydroxyhexyl]-3-methoxyanthracene-9,10-dione
Synonyms:
Molecular Formula:	C21H21BrO7
Standard InCHIKey:	RHHQHEIDMUXSJH-NSHDSACASA-N
Standard InCHI:	InChI=1S/C21H21BrO7/c1-3-4-5-6-11(23)16-12(24)7-9-14(20(16)27)19(26)15-10(18(9)25)8-13(29-2)17(22)21(15)28/h7-8,11,23-24,27-28H,3-6H2,1-2H3/t11-/m0/s1
Canonical SMILES:	CCCCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1O)Br)OC)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
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
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	18910	nM	24268596
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	25620	nM	18824363
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	24690	nM	26316467

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 NPC470567 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	360
0.1-0.2	1441
0.2-0.3	2759
0.3-0.4	7297
0.4-0.5	6161
0.5-0.6	3468
0.6-0.7	4898
0.7-0.8	4196
0.8-0.85	284
0.85-0.9	24
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9937	High Similarity	NPC470566
0.8994	High Similarity	NPC470569
0.8931	High Similarity	NPC470568
0.8812	High Similarity	NPC290954
0.8812	High Similarity	NPC255641
0.8812	High Similarity	NPC147735
0.8742	High Similarity	NPC190648
0.8742	High Similarity	NPC312929
0.8742	High Similarity	NPC56433
0.8742	High Similarity	NPC245584
0.8742	High Similarity	NPC289042
0.8742	High Similarity	NPC126767
0.8742	High Similarity	NPC118027
0.8704	High Similarity	NPC154683
0.8704	High Similarity	NPC40356
0.8616	High Similarity	NPC34482
0.858	High Similarity	NPC294646
0.8562	High Similarity	NPC470570
0.8554	High Similarity	NPC324736
0.8553	High Similarity	NPC48762
0.8553	High Similarity	NPC19896
0.8538	High Similarity	NPC24435
0.8537	High Similarity	NPC208806
0.8509	High Similarity	NPC34802
0.85	High Similarity	NPC49282
0.8491	Intermediate Similarity	NPC167663
0.8485	Intermediate Similarity	NPC66508
0.8485	Intermediate Similarity	NPC226656
0.8438	Intermediate Similarity	NPC193703
0.8438	Intermediate Similarity	NPC21599
0.8428	Intermediate Similarity	NPC135524
0.8424	Intermediate Similarity	NPC107109
0.8415	Intermediate Similarity	NPC72958
0.8415	Intermediate Similarity	NPC478148
0.8415	Intermediate Similarity	NPC149526
0.8415	Intermediate Similarity	NPC232645
0.8415	Intermediate Similarity	NPC474417
0.8415	Intermediate Similarity	NPC132990
0.8415	Intermediate Similarity	NPC46882
0.8405	Intermediate Similarity	NPC329933
0.8385	Intermediate Similarity	NPC478019
0.8383	Intermediate Similarity	NPC199463
0.8383	Intermediate Similarity	NPC37543
0.8375	Intermediate Similarity	NPC84266
0.8365	Intermediate Similarity	NPC305845
0.8365	Intermediate Similarity	NPC204045
0.8364	Intermediate Similarity	NPC470340
0.8364	Intermediate Similarity	NPC51824
0.8364	Intermediate Similarity	NPC113608
0.8364	Intermediate Similarity	NPC470338
0.8364	Intermediate Similarity	NPC268992
0.8364	Intermediate Similarity	NPC180944
0.8364	Intermediate Similarity	NPC87708
0.8364	Intermediate Similarity	NPC470337
0.8354	Intermediate Similarity	NPC202595
0.8344	Intermediate Similarity	NPC172329
0.8344	Intermediate Similarity	NPC2569
0.8323	Intermediate Similarity	NPC14561
0.8323	Intermediate Similarity	NPC5379
0.8323	Intermediate Similarity	NPC77807
0.8314	Intermediate Similarity	NPC105414
0.8314	Intermediate Similarity	NPC472058
0.8314	Intermediate Similarity	NPC324522
0.8314	Intermediate Similarity	NPC234497
0.8314	Intermediate Similarity	NPC470341
0.8313	Intermediate Similarity	NPC49108
0.8313	Intermediate Similarity	NPC93552
0.8313	Intermediate Similarity	NPC155686
0.8313	Intermediate Similarity	NPC182255
0.8313	Intermediate Similarity	NPC94076
0.8313	Intermediate Similarity	NPC214632
0.8304	Intermediate Similarity	NPC472051
0.8304	Intermediate Similarity	NPC472057
0.8293	Intermediate Similarity	NPC97029
0.8293	Intermediate Similarity	NPC65589
0.8293	Intermediate Similarity	NPC288036
0.8293	Intermediate Similarity	NPC97028
0.8293	Intermediate Similarity	NPC158338
0.8293	Intermediate Similarity	NPC100985
0.8284	Intermediate Similarity	NPC472060
0.8284	Intermediate Similarity	NPC470810
0.8284	Intermediate Similarity	NPC284495
0.8284	Intermediate Similarity	NPC472052
0.8284	Intermediate Similarity	NPC470342
0.8274	Intermediate Similarity	NPC474637
0.8274	Intermediate Similarity	NPC263483
0.8274	Intermediate Similarity	NPC178976
0.8272	Intermediate Similarity	NPC28632
0.8263	Intermediate Similarity	NPC68727
0.8261	Intermediate Similarity	NPC3732
0.8256	Intermediate Similarity	NPC477835
0.825	Intermediate Similarity	NPC253822
0.8246	Intermediate Similarity	NPC100849
0.8242	Intermediate Similarity	NPC280295
0.8242	Intermediate Similarity	NPC225854
0.8232	Intermediate Similarity	NPC472056
0.8232	Intermediate Similarity	NPC256672
0.8232	Intermediate Similarity	NPC27221
0.8232	Intermediate Similarity	NPC7025
0.8221	Intermediate Similarity	NPC225173
0.8221	Intermediate Similarity	NPC300540
0.8221	Intermediate Similarity	NPC163846
0.821	Intermediate Similarity	NPC471906
0.821	Intermediate Similarity	NPC51887
0.821	Intermediate Similarity	NPC244691
0.821	Intermediate Similarity	NPC475705
0.821	Intermediate Similarity	NPC117836
0.821	Intermediate Similarity	NPC476178
0.821	Intermediate Similarity	NPC475201
0.8204	Intermediate Similarity	NPC169990
0.8204	Intermediate Similarity	NPC329844
0.8204	Intermediate Similarity	NPC135522
0.8204	Intermediate Similarity	NPC210942
0.8199	Intermediate Similarity	NPC26051
0.8199	Intermediate Similarity	NPC52789
0.8199	Intermediate Similarity	NPC55832
0.8199	Intermediate Similarity	NPC470087
0.8199	Intermediate Similarity	NPC474961
0.8199	Intermediate Similarity	NPC268204
0.8199	Intermediate Similarity	NPC321980
0.8198	Intermediate Similarity	NPC203426
0.8193	Intermediate Similarity	NPC230848
0.8187	Intermediate Similarity	NPC472059
0.8187	Intermediate Similarity	NPC470211
0.8187	Intermediate Similarity	NPC472366
0.8182	Intermediate Similarity	NPC80370
0.8182	Intermediate Similarity	NPC10027
0.8182	Intermediate Similarity	NPC65775
0.8176	Intermediate Similarity	NPC472618
0.8176	Intermediate Similarity	NPC84571
0.8171	Intermediate Similarity	NPC22005
0.8171	Intermediate Similarity	NPC76128
0.8171	Intermediate Similarity	NPC123202
0.8171	Intermediate Similarity	NPC5029
0.8171	Intermediate Similarity	NPC111536
0.8171	Intermediate Similarity	NPC30432
0.8171	Intermediate Similarity	NPC271385
0.8171	Intermediate Similarity	NPC125801
0.8171	Intermediate Similarity	NPC7943
0.8171	Intermediate Similarity	NPC470560
0.8166	Intermediate Similarity	NPC201127
0.816	Intermediate Similarity	NPC476055
0.8148	Intermediate Similarity	NPC215451
0.8148	Intermediate Similarity	NPC277369
0.8144	Intermediate Similarity	NPC273483
0.8144	Intermediate Similarity	NPC474843
0.814	Intermediate Similarity	NPC472053
0.8137	Intermediate Similarity	NPC204985
0.8137	Intermediate Similarity	NPC326109
0.8137	Intermediate Similarity	NPC215311
0.8137	Intermediate Similarity	NPC144118
0.8137	Intermediate Similarity	NPC219917
0.8137	Intermediate Similarity	NPC101366
0.8137	Intermediate Similarity	NPC80962
0.8137	Intermediate Similarity	NPC172250
0.8137	Intermediate Similarity	NPC48624
0.8137	Intermediate Similarity	NPC259166
0.8137	Intermediate Similarity	NPC213659
0.8133	Intermediate Similarity	NPC474660
0.8129	Intermediate Similarity	NPC311740
0.8125	Intermediate Similarity	NPC98776
0.8125	Intermediate Similarity	NPC138099
0.8125	Intermediate Similarity	NPC1268
0.8125	Intermediate Similarity	NPC242994
0.8125	Intermediate Similarity	NPC472054
0.8125	Intermediate Similarity	NPC190457
0.8118	Intermediate Similarity	NPC186113
0.8118	Intermediate Similarity	NPC85121
0.8118	Intermediate Similarity	NPC472617
0.8118	Intermediate Similarity	NPC470339
0.8114	Intermediate Similarity	NPC470562
0.8113	Intermediate Similarity	NPC471905
0.811	Intermediate Similarity	NPC469758
0.811	Intermediate Similarity	NPC24136
0.811	Intermediate Similarity	NPC187282
0.811	Intermediate Similarity	NPC290133
0.8107	Intermediate Similarity	NPC146211
0.8107	Intermediate Similarity	NPC472050
0.8107	Intermediate Similarity	NPC180924
0.8098	Intermediate Similarity	NPC245482
0.8098	Intermediate Similarity	NPC301751
0.8095	Intermediate Similarity	NPC193200
0.8092	Intermediate Similarity	NPC472049
0.8092	Intermediate Similarity	NPC314653
0.8092	Intermediate Similarity	NPC469664
0.8092	Intermediate Similarity	NPC316262
0.8086	Intermediate Similarity	NPC126534
0.8086	Intermediate Similarity	NPC470089
0.8086	Intermediate Similarity	NPC469404
0.8086	Intermediate Similarity	NPC40118
0.8086	Intermediate Similarity	NPC232021
0.8084	Intermediate Similarity	NPC476551
0.8084	Intermediate Similarity	NPC476552
0.8084	Intermediate Similarity	NPC258249
0.8084	Intermediate Similarity	NPC476553
0.8081	Intermediate Similarity	NPC15374
0.8079	Intermediate Similarity	NPC477991
0.8079	Intermediate Similarity	NPC477992
0.8079	Intermediate Similarity	NPC68381
0.8075	Intermediate Similarity	NPC477956

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470567 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	365
0.1-0.2	1056
0.2-0.3	1796
0.3-0.4	2783
0.4-0.5	1871
0.5-0.6	933
0.6-0.7	253
0.7-0.8	102
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8129	Intermediate Similarity	NPD6959	Discontinued
0.805	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD6232	Discontinued
0.7943	Intermediate Similarity	NPD7473	Discontinued
0.7882	Intermediate Similarity	NPD7819	Suspended
0.7831	Intermediate Similarity	NPD2532	Approved
0.7831	Intermediate Similarity	NPD2534	Approved
0.7831	Intermediate Similarity	NPD2533	Approved
0.7826	Intermediate Similarity	NPD1510	Phase 2
0.7812	Intermediate Similarity	NPD1607	Approved
0.7811	Intermediate Similarity	NPD4380	Phase 2
0.7778	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD4288	Approved
0.7725	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD4287	Approved
0.7688	Intermediate Similarity	NPD1240	Approved
0.7683	Intermediate Similarity	NPD1549	Phase 2
0.763	Intermediate Similarity	NPD2296	Approved
0.7622	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD2796	Approved
0.756	Intermediate Similarity	NPD7390	Discontinued
0.7558	Intermediate Similarity	NPD7411	Suspended
0.7556	Intermediate Similarity	NPD5844	Phase 1
0.7544	Intermediate Similarity	NPD3226	Approved
0.7543	Intermediate Similarity	NPD7075	Discontinued
0.7514	Intermediate Similarity	NPD6801	Discontinued
0.7514	Intermediate Similarity	NPD1934	Approved
0.7471	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6166	Phase 2
0.7389	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD3882	Suspended
0.7386	Intermediate Similarity	NPD7768	Phase 2
0.7371	Intermediate Similarity	NPD2801	Approved
0.736	Intermediate Similarity	NPD5494	Approved
0.7349	Intermediate Similarity	NPD2935	Discontinued
0.7345	Intermediate Similarity	NPD3749	Approved
0.7345	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6559	Discontinued
0.7321	Intermediate Similarity	NPD2800	Approved
0.7308	Intermediate Similarity	NPD3818	Discontinued
0.7299	Intermediate Similarity	NPD6599	Discontinued
0.7288	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5710	Approved
0.7278	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5711	Approved
0.7278	Intermediate Similarity	NPD3750	Approved
0.7273	Intermediate Similarity	NPD6651	Approved
0.7251	Intermediate Similarity	NPD1511	Approved
0.725	Intermediate Similarity	NPD1470	Approved
0.7219	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD2346	Discontinued
0.7179	Intermediate Similarity	NPD6782	Approved
0.7179	Intermediate Similarity	NPD6779	Approved
0.7179	Intermediate Similarity	NPD6777	Approved
0.7179	Intermediate Similarity	NPD6776	Approved
0.7179	Intermediate Similarity	NPD6778	Approved
0.7179	Intermediate Similarity	NPD6781	Approved
0.7179	Intermediate Similarity	NPD6780	Approved
0.7174	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD1512	Approved
0.7151	Intermediate Similarity	NPD6799	Approved
0.715	Intermediate Similarity	NPD8151	Discontinued
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD1551	Phase 2
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6099	Approved
0.7143	Intermediate Similarity	NPD6100	Approved
0.7143	Intermediate Similarity	NPD5404	Approved
0.7135	Intermediate Similarity	NPD7074	Phase 3
0.7119	Intermediate Similarity	NPD37	Approved
0.7097	Intermediate Similarity	NPD5953	Discontinued
0.7081	Intermediate Similarity	NPD7054	Approved
0.7076	Intermediate Similarity	NPD4628	Phase 3
0.7074	Intermediate Similarity	NPD8312	Approved
0.7074	Intermediate Similarity	NPD8313	Approved
0.7071	Intermediate Similarity	NPD7697	Approved
0.7071	Intermediate Similarity	NPD7435	Discontinued
0.7071	Intermediate Similarity	NPD7698	Approved
0.7071	Intermediate Similarity	NPD7696	Phase 3
0.7068	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD943	Approved
0.7043	Intermediate Similarity	NPD7472	Approved
0.7039	Intermediate Similarity	NPD5402	Approved
0.7039	Intermediate Similarity	NPD3817	Phase 2
0.7035	Intermediate Similarity	NPD7871	Phase 2
0.7035	Intermediate Similarity	NPD7870	Phase 2
0.7029	Intermediate Similarity	NPD920	Approved
0.7021	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD6797	Phase 2
0.7005	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4967	Phase 2
0.7	Intermediate Similarity	NPD4966	Approved
0.7	Intermediate Similarity	NPD4965	Approved
0.7	Intermediate Similarity	NPD1201	Approved
0.7	Intermediate Similarity	NPD2344	Approved
0.6989	Remote Similarity	NPD7286	Phase 2
0.6983	Remote Similarity	NPD1465	Phase 2
0.6982	Remote Similarity	NPD3748	Approved
0.6982	Remote Similarity	NPD2799	Discontinued
0.6977	Remote Similarity	NPD7003	Approved
0.6977	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD7251	Discontinued
0.6963	Remote Similarity	NPD8150	Discontinued
0.6949	Remote Similarity	NPD7458	Discontinued
0.6935	Remote Similarity	NPD3751	Discontinued
0.6932	Remote Similarity	NPD5403	Approved
0.6931	Remote Similarity	NPD7808	Phase 3
0.6931	Remote Similarity	NPD7701	Phase 2
0.6931	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6535	Approved
0.6923	Remote Similarity	NPD6534	Approved
0.6923	Remote Similarity	NPD6234	Discontinued
0.6919	Remote Similarity	NPD1243	Approved
0.6914	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4625	Phase 3
0.6865	Remote Similarity	NPD3926	Phase 2
0.6863	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7874	Approved
0.685	Remote Similarity	NPD6823	Phase 2
0.6839	Remote Similarity	NPD2309	Approved
0.6836	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD7801	Approved
0.6826	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5401	Approved
0.6818	Remote Similarity	NPD7700	Phase 2
0.6818	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7699	Phase 2
0.6811	Remote Similarity	NPD7229	Phase 3
0.68	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD2798	Approved
0.6784	Remote Similarity	NPD651	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6273	Approved
0.6757	Remote Similarity	NPD1247	Approved
0.6755	Remote Similarity	NPD7228	Approved
0.6755	Remote Similarity	NPD7177	Discontinued
0.6751	Remote Similarity	NPD4363	Phase 3
0.6751	Remote Similarity	NPD4360	Phase 2
0.6748	Remote Similarity	NPD3972	Approved
0.6739	Remote Similarity	NPD919	Approved
0.6726	Remote Similarity	NPD3764	Approved
0.6726	Remote Similarity	NPD2313	Discontinued
0.672	Remote Similarity	NPD3787	Discontinued
0.6708	Remote Similarity	NPD1651	Approved
0.6707	Remote Similarity	NPD4908	Phase 1
0.6706	Remote Similarity	NPD230	Phase 1
0.6705	Remote Similarity	NPD1471	Phase 3
0.6703	Remote Similarity	NPD5761	Phase 2
0.6703	Remote Similarity	NPD5760	Phase 2
0.6701	Remote Similarity	NPD8434	Phase 2
0.6701	Remote Similarity	NPD6212	Phase 3
0.6701	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD6213	Phase 3
0.67	Remote Similarity	NPD8319	Approved
0.67	Remote Similarity	NPD8320	Phase 1
0.6687	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7783	Phase 2
0.6667	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1283	Approved
0.6667	Remote Similarity	NPD7199	Phase 2
0.6649	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD4361	Phase 2
0.6633	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD2654	Approved
0.6627	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.659	Remote Similarity	NPD7033	Discontinued
0.6585	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD3027	Phase 3
0.6566	Remote Similarity	NPD1876	Approved
0.6564	Remote Similarity	NPD4626	Approved
0.6542	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD1203	Approved
0.6522	Remote Similarity	NPD405	Clinical (unspecified phase)
0.651	Remote Similarity	NPD1729	Discontinued
0.6509	Remote Similarity	NPD6832	Phase 2
0.6508	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD4749	Approved
0.6505	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD4308	Phase 3
0.6485	Remote Similarity	NPD1610	Phase 2
0.6485	Remote Similarity	NPD1281	Approved

Structure

NPC470567 OpenBabel07101718222D 29 31 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 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 -5.1962 -0.0000 0.0000 C 0 0 1 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 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 -6.0622 0.5000 0.0000 O 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 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 6 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	60199900
ChEMBL	CHEMBL2071286
ZINC

Physicochemical Properties

Molecular Weight:	464.05
ALogP:	-2.6829
MLogP:	2.89
XLogP:	2.694
# Rotatable Bonds:	13
Polar Surface Area:	124.29
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	29

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