NPASS Natural Product

Natural Product: NPC266469

Natural Product ID:	NPC266469
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C36H30O14
Standard InCHIKey:	KDDWZKWJBCZABZ-RGJYXDCBSA-N
Standard InCHI:	InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35-,36-/m1/s1
Canonical SMILES:	OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)[C@]1([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2cccc(c2C(=O)c2c1cc(CO)cc2O)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
NPO29582	Aloe	Genus	Asphodelaceae	Eukaryota				TCMSP*

Biological Activity

Activity Type	# Activity
IC50	1
Ki	1
Others	1

Activity Type	# Activity
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT862	Individual Protein	Epoxide hydratase	Homo sapiens	Inhibition	=	93.1	%	26372074
NPT862	Individual Protein	Epoxide hydratase	Homo sapiens	IC50	=	4100	nM	26372074
NPT862	Individual Protein	Epoxide hydratase	Homo sapiens	Ki	=	15500	nM	26372074

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 NPC266469 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	325
0.1-0.2	1059
0.2-0.3	2086
0.3-0.4	4460
0.4-0.5	7478
0.5-0.6	5429
0.6-0.7	5026
0.7-0.8	4695
0.8-0.85	281
0.85-0.9	44
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9195	High Similarity	NPC285122
0.9189	High Similarity	NPC300684
0.9189	High Similarity	NPC84568
0.9189	High Similarity	NPC218866
0.9189	High Similarity	NPC48130
0.9128	High Similarity	NPC170055
0.8926	High Similarity	NPC257644
0.8903	High Similarity	NPC474621
0.8903	High Similarity	NPC474622
0.8867	High Similarity	NPC471682
0.8839	High Similarity	NPC474533
0.8839	High Similarity	NPC474534
0.8758	High Similarity	NPC478020
0.8758	High Similarity	NPC478022
0.875	High Similarity	NPC97637
0.875	High Similarity	NPC471683
0.875	High Similarity	NPC187934
0.8726	High Similarity	NPC3449
0.8675	High Similarity	NPC19631
0.8675	High Similarity	NPC239136
0.8662	High Similarity	NPC205172
0.8662	High Similarity	NPC209393
0.8645	High Similarity	NPC477221
0.8616	High Similarity	NPC208651
0.8616	High Similarity	NPC206641
0.8608	High Similarity	NPC82190
0.8608	High Similarity	NPC192219
0.8608	High Similarity	NPC174599
0.8563	High Similarity	NPC289876
0.8562	High Similarity	NPC53139
0.8562	High Similarity	NPC314795
0.8554	High Similarity	NPC203751
0.8554	High Similarity	NPC85368
0.8553	High Similarity	NPC283480
0.8553	High Similarity	NPC148323
0.8553	High Similarity	NPC85310
0.8545	High Similarity	NPC478021
0.8544	High Similarity	NPC474824
0.8544	High Similarity	NPC470408
0.8544	High Similarity	NPC182921
0.8544	High Similarity	NPC218870
0.8543	High Similarity	NPC225243
0.8526	High Similarity	NPC280753
0.8526	High Similarity	NPC44378
0.8519	High Similarity	NPC212099
0.8519	High Similarity	NPC101116
0.8516	High Similarity	NPC37709
0.8516	High Similarity	NPC119767
0.8516	High Similarity	NPC290194
0.8503	High Similarity	NPC70622
0.8494	Intermediate Similarity	NPC294501
0.8471	Intermediate Similarity	NPC478001
0.8462	Intermediate Similarity	NPC58538
0.8462	Intermediate Similarity	NPC94781
0.8452	Intermediate Similarity	NPC66820
0.8452	Intermediate Similarity	NPC170018
0.8452	Intermediate Similarity	NPC314437
0.8452	Intermediate Similarity	NPC147250
0.8452	Intermediate Similarity	NPC92403
0.8452	Intermediate Similarity	NPC102053
0.8452	Intermediate Similarity	NPC76112
0.8442	Intermediate Similarity	NPC244691
0.8438	Intermediate Similarity	NPC478027
0.8438	Intermediate Similarity	NPC474861
0.8431	Intermediate Similarity	NPC469520
0.8424	Intermediate Similarity	NPC324522
0.8424	Intermediate Similarity	NPC470341
0.8424	Intermediate Similarity	NPC105414
0.8424	Intermediate Similarity	NPC471295
0.8424	Intermediate Similarity	NPC234497
0.8424	Intermediate Similarity	NPC472058
0.8412	Intermediate Similarity	NPC85316
0.8412	Intermediate Similarity	NPC197357
0.8408	Intermediate Similarity	NPC478219
0.8405	Intermediate Similarity	NPC278329
0.8405	Intermediate Similarity	NPC146837
0.8395	Intermediate Similarity	NPC472052
0.8395	Intermediate Similarity	NPC472060
0.8395	Intermediate Similarity	NPC470342
0.8393	Intermediate Similarity	NPC477991
0.8393	Intermediate Similarity	NPC477992
0.8389	Intermediate Similarity	NPC287604
0.8389	Intermediate Similarity	NPC161964
0.8389	Intermediate Similarity	NPC472262
0.8385	Intermediate Similarity	NPC317580
0.8383	Intermediate Similarity	NPC478002
0.8383	Intermediate Similarity	NPC477836
0.8383	Intermediate Similarity	NPC183441
0.8377	Intermediate Similarity	NPC296752
0.8375	Intermediate Similarity	NPC318270
0.8367	Intermediate Similarity	NPC136588
0.8367	Intermediate Similarity	NPC199253
0.8364	Intermediate Similarity	NPC477835
0.8354	Intermediate Similarity	NPC477914
0.8354	Intermediate Similarity	NPC315520
0.8353	Intermediate Similarity	NPC299149
0.8353	Intermediate Similarity	NPC277710
0.8353	Intermediate Similarity	NPC153578
0.8353	Intermediate Similarity	NPC114257
0.8344	Intermediate Similarity	NPC245923
0.8344	Intermediate Similarity	NPC472261
0.8344	Intermediate Similarity	NPC142846
0.8333	Intermediate Similarity	NPC326084
0.8333	Intermediate Similarity	NPC472134
0.8333	Intermediate Similarity	NPC324736
0.8323	Intermediate Similarity	NPC79627
0.8323	Intermediate Similarity	NPC227841
0.8323	Intermediate Similarity	NPC103910
0.8322	Intermediate Similarity	NPC52407
0.8322	Intermediate Similarity	NPC225051
0.8314	Intermediate Similarity	NPC224557
0.8314	Intermediate Similarity	NPC292706
0.8312	Intermediate Similarity	NPC135524
0.8303	Intermediate Similarity	NPC178281
0.8301	Intermediate Similarity	NPC315578
0.8294	Intermediate Similarity	NPC478000
0.8291	Intermediate Similarity	NPC120171
0.8284	Intermediate Similarity	NPC186800
0.8284	Intermediate Similarity	NPC470667
0.8284	Intermediate Similarity	NPC3718
0.8282	Intermediate Similarity	NPC284495
0.8282	Intermediate Similarity	NPC475449
0.828	Intermediate Similarity	NPC215593
0.828	Intermediate Similarity	NPC472135
0.8278	Intermediate Similarity	NPC315275
0.8278	Intermediate Similarity	NPC155211
0.8278	Intermediate Similarity	NPC474813
0.8266	Intermediate Similarity	NPC87583
0.8263	Intermediate Similarity	NPC175477
0.8261	Intermediate Similarity	NPC66029
0.8261	Intermediate Similarity	NPC474501
0.8258	Intermediate Similarity	NPC174905
0.8258	Intermediate Similarity	NPC313047
0.8258	Intermediate Similarity	NPC451542
0.8258	Intermediate Similarity	NPC295712
0.8258	Intermediate Similarity	NPC474203
0.8258	Intermediate Similarity	NPC293545
0.825	Intermediate Similarity	NPC478220
0.8247	Intermediate Similarity	NPC305845
0.8247	Intermediate Similarity	NPC204045
0.8246	Intermediate Similarity	NPC72783
0.8243	Intermediate Similarity	NPC31799
0.8239	Intermediate Similarity	NPC205766
0.8235	Intermediate Similarity	NPC190457
0.8235	Intermediate Similarity	NPC26924
0.8235	Intermediate Similarity	NPC475246
0.8235	Intermediate Similarity	NPC176246
0.8225	Intermediate Similarity	NPC199357
0.8224	Intermediate Similarity	NPC305060
0.8217	Intermediate Similarity	NPC110882
0.8217	Intermediate Similarity	NPC136878
0.8217	Intermediate Similarity	NPC120536
0.8217	Intermediate Similarity	NPC85393
0.8217	Intermediate Similarity	NPC271944
0.8217	Intermediate Similarity	NPC470570
0.821	Intermediate Similarity	NPC478223
0.8205	Intermediate Similarity	NPC471906
0.8205	Intermediate Similarity	NPC29932
0.8204	Intermediate Similarity	NPC217781
0.8204	Intermediate Similarity	NPC63470
0.8194	Intermediate Similarity	NPC474961
0.8193	Intermediate Similarity	NPC469664
0.8193	Intermediate Similarity	NPC329647
0.8193	Intermediate Similarity	NPC470735
0.8187	Intermediate Similarity	NPC35
0.8187	Intermediate Similarity	NPC470334
0.8187	Intermediate Similarity	NPC227485
0.8187	Intermediate Similarity	NPC205918
0.8182	Intermediate Similarity	NPC315772
0.8182	Intermediate Similarity	NPC96421
0.8176	Intermediate Similarity	NPC70862
0.8171	Intermediate Similarity	NPC184326
0.8171	Intermediate Similarity	NPC476506
0.8171	Intermediate Similarity	NPC292863
0.817	Intermediate Similarity	NPC13715
0.8166	Intermediate Similarity	NPC271385
0.8166	Intermediate Similarity	NPC30432
0.8166	Intermediate Similarity	NPC5029
0.8166	Intermediate Similarity	NPC76128
0.8166	Intermediate Similarity	NPC111536
0.816	Intermediate Similarity	NPC208258
0.8155	Intermediate Similarity	NPC222455
0.8155	Intermediate Similarity	NPC53252
0.8153	Intermediate Similarity	NPC474630
0.8153	Intermediate Similarity	NPC34482
0.8153	Intermediate Similarity	NPC12402
0.815	Intermediate Similarity	NPC293227
0.815	Intermediate Similarity	NPC473631
0.815	Intermediate Similarity	NPC473717
0.815	Intermediate Similarity	NPC475662
0.8148	Intermediate Similarity	NPC314257
0.8148	Intermediate Similarity	NPC226656
0.8148	Intermediate Similarity	NPC66508
0.8148	Intermediate Similarity	NPC472807
0.8144	Intermediate Similarity	NPC142707
0.8144	Intermediate Similarity	NPC317671
0.8144	Intermediate Similarity	NPC49983
0.8144	Intermediate Similarity	NPC26536
0.8133	Intermediate Similarity	NPC290160
0.8133	Intermediate Similarity	NPC63438

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC266469 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	320
0.1-0.2	820
0.2-0.3	1501
0.3-0.4	2694
0.4-0.5	2268
0.5-0.6	1096
0.6-0.7	345
0.7-0.8	107
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8452	Intermediate Similarity	NPD8313	Approved
0.8452	Intermediate Similarity	NPD8312	Approved
0.8323	Intermediate Similarity	NPD7390	Discontinued
0.8121	Intermediate Similarity	NPD6959	Discontinued
0.8114	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD8150	Discontinued
0.8038	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1470	Approved
0.8012	Intermediate Similarity	NPD4380	Phase 2
0.8	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD5404	Approved
0.7987	Intermediate Similarity	NPD5408	Approved
0.7987	Intermediate Similarity	NPD5405	Approved
0.7987	Intermediate Similarity	NPD5406	Approved
0.7922	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD6535	Approved
0.7821	Intermediate Similarity	NPD6534	Approved
0.779	Intermediate Similarity	NPD7699	Phase 2
0.779	Intermediate Similarity	NPD7700	Phase 2
0.7765	Intermediate Similarity	NPD6213	Phase 3
0.7765	Intermediate Similarity	NPD6212	Phase 3
0.7765	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD1201	Approved
0.7751	Intermediate Similarity	NPD6232	Discontinued
0.773	Intermediate Similarity	NPD3226	Approved
0.773	Intermediate Similarity	NPD7871	Phase 2
0.773	Intermediate Similarity	NPD7870	Phase 2
0.7719	Intermediate Similarity	NPD7473	Discontinued
0.7705	Intermediate Similarity	NPD6782	Approved
0.7705	Intermediate Similarity	NPD6778	Approved
0.7705	Intermediate Similarity	NPD6777	Approved
0.7705	Intermediate Similarity	NPD6776	Approved
0.7705	Intermediate Similarity	NPD6781	Approved
0.7705	Intermediate Similarity	NPD6779	Approved
0.7705	Intermediate Similarity	NPD6780	Approved
0.7661	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD6166	Phase 2
0.7634	Intermediate Similarity	NPD8320	Phase 1
0.7634	Intermediate Similarity	NPD8319	Approved
0.7605	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD7698	Approved
0.7581	Intermediate Similarity	NPD7697	Approved
0.7581	Intermediate Similarity	NPD7435	Discontinued
0.7581	Intermediate Similarity	NPD7696	Phase 3
0.7566	Intermediate Similarity	NPD8151	Discontinued
0.7558	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD7819	Suspended
0.7545	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD5844	Phase 1
0.7515	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD7701	Phase 2
0.7456	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD7874	Approved
0.7429	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7075	Discontinued
0.741	Intermediate Similarity	NPD7458	Discontinued
0.741	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD6559	Discontinued
0.7396	Intermediate Similarity	NPD7801	Approved
0.7381	Intermediate Similarity	NPD1934	Approved
0.7378	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD2346	Discontinued
0.7346	Intermediate Similarity	NPD4628	Phase 3
0.7346	Intermediate Similarity	NPD8166	Discontinued
0.7346	Intermediate Similarity	NPD7003	Approved
0.734	Intermediate Similarity	NPD6823	Phase 2
0.7325	Intermediate Similarity	NPD943	Approved
0.7321	Intermediate Similarity	NPD7411	Suspended
0.7294	Intermediate Similarity	NPD5402	Approved
0.7288	Intermediate Similarity	NPD7074	Phase 3
0.7273	Intermediate Similarity	NPD3818	Discontinued
0.7273	Intermediate Similarity	NPD3751	Discontinued
0.7273	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD3300	Phase 2
0.7251	Intermediate Similarity	NPD7768	Phase 2
0.7236	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD8455	Phase 2
0.7232	Intermediate Similarity	NPD7054	Approved
0.723	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD5494	Approved
0.7225	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1549	Phase 2
0.7209	Intermediate Similarity	NPD3749	Approved
0.7198	Intermediate Similarity	NPD8434	Phase 2
0.7195	Intermediate Similarity	NPD6190	Approved
0.7191	Intermediate Similarity	NPD7472	Approved
0.7176	Intermediate Similarity	NPD6801	Discontinued
0.7169	Intermediate Similarity	NPD2532	Approved
0.7169	Intermediate Similarity	NPD2534	Approved
0.7169	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD2533	Approved
0.7167	Intermediate Similarity	NPD7808	Phase 3
0.716	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6599	Discontinued
0.716	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6797	Phase 2
0.7143	Intermediate Similarity	NPD3787	Discontinued
0.7143	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1510	Phase 2
0.7135	Intermediate Similarity	NPD2801	Approved
0.7128	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD7783	Phase 2
0.7111	Intermediate Similarity	NPD7251	Discontinued
0.7089	Intermediate Similarity	NPD3764	Approved
0.7083	Intermediate Similarity	NPD5403	Approved
0.7079	Intermediate Similarity	NPD7177	Discontinued
0.7073	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD3882	Suspended
0.7049	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD1607	Approved
0.7006	Intermediate Similarity	NPD1511	Approved
0.7	Intermediate Similarity	NPD8285	Discontinued
0.6994	Remote Similarity	NPD2935	Discontinued
0.6964	Remote Similarity	NPD5401	Approved
0.6936	Remote Similarity	NPD1465	Phase 2
0.6923	Remote Similarity	NPD6273	Approved
0.6923	Remote Similarity	NPD1512	Approved
0.6918	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7008	Discontinued
0.6897	Remote Similarity	NPD3817	Phase 2
0.6894	Remote Similarity	NPD1240	Approved
0.6893	Remote Similarity	NPD8059	Phase 3
0.6893	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.689	Remote Similarity	NPD6099	Approved
0.689	Remote Similarity	NPD6100	Approved
0.689	Remote Similarity	NPD2796	Approved
0.6885	Remote Similarity	NPD4954	Approved
0.6885	Remote Similarity	NPD5028	Approved
0.6885	Remote Similarity	NPD36	Approved
0.6885	Remote Similarity	NPD5026	Approved
0.6885	Remote Similarity	NPD5034	Approved
0.6885	Remote Similarity	NPD4955	Approved
0.6875	Remote Similarity	NPD2313	Discontinued
0.6848	Remote Similarity	NPD2344	Approved
0.6831	Remote Similarity	NPD5030	Phase 2
0.6828	Remote Similarity	NPD5037	Approved
0.6828	Remote Similarity	NPD5038	Approved
0.6826	Remote Similarity	NPD3750	Approved
0.6818	Remote Similarity	NPD3019	Approved
0.6807	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD6799	Approved
0.6798	Remote Similarity	NPD8127	Discontinued
0.6796	Remote Similarity	NPD7228	Approved
0.6796	Remote Similarity	NPD7799	Discontinued
0.6788	Remote Similarity	NPD1551	Phase 2
0.6774	Remote Similarity	NPD5036	Approved
0.6772	Remote Similarity	NPD3094	Phase 2
0.6772	Remote Similarity	NPD1164	Approved
0.6766	Remote Similarity	NPD2800	Approved
0.676	Remote Similarity	NPD5711	Approved
0.676	Remote Similarity	NPD5710	Approved
0.6755	Remote Similarity	NPD5951	Approved
0.6753	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7266	Discontinued
0.6743	Remote Similarity	NPD5761	Phase 2
0.6743	Remote Similarity	NPD5760	Phase 2
0.6739	Remote Similarity	NPD7685	Pre-registration
0.6731	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD6663	Approved
0.6727	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD2799	Discontinued
0.6726	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD8485	Approved
0.6719	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.671	Remote Similarity	NPD2932	Approved
0.671	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD5736	Approved
0.6686	Remote Similarity	NPD2309	Approved
0.6686	Remote Similarity	NPD37	Approved
0.6686	Remote Similarity	NPD6844	Discontinued
0.6685	Remote Similarity	NPD6234	Discontinued
0.6667	Remote Similarity	NPD8361	Approved
0.6667	Remote Similarity	NPD8360	Approved
0.6667	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4967	Phase 2
0.6667	Remote Similarity	NPD4965	Approved
0.6667	Remote Similarity	NPD4966	Approved
0.6647	Remote Similarity	NPD7236	Approved
0.6647	Remote Similarity	NPD7239	Suspended
0.6646	Remote Similarity	NPD230	Phase 1
0.663	Remote Similarity	NPD3926	Phase 2
0.6625	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD2798	Approved
0.6624	Remote Similarity	NPD3092	Approved
0.6622	Remote Similarity	NPD2342	Discontinued
0.6615	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD6651	Approved
0.6603	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD5953	Discontinued
0.6583	Remote Similarity	NPD6973	Clinical (unspecified phase)

Structure

CID266469 OpenBabel06191716072D 50 56 0 0 1 0 0 0 0 0999 V2000 -3.2500 -1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -4.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -4.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 -4.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -4.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1808 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -4.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 1.4483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3446 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -4.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 0.9655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6723 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8362 -0.4828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8362 -2.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5255 -0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 -4.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 2.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 -4.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -2.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -5.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -2.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 2.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -2.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -4.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 17 1 0 0 0 0 3 20 2 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 21 2 0 0 0 0 9 14 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 15 25 2 0 0 0 0 15 28 1 0 0 0 0 16 24 2 0 0 0 0 16 28 1 0 0 0 0 17 26 2 0 0 0 0 17 36 1 0 0 0 0 18 29 2 0 0 0 0 19 27 2 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 23 12 1 1 0 0 0 23 30 1 0 0 0 0 23 50 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 32 1 0 0 0 0 28 43 2 0 0 0 0 29 44 1 0 0 0 0 30 33 1 0 0 0 0 30 45 1 6 0 0 0 31 46 2 0 0 0 0 32 47 2 0 0 0 0 33 34 1 0 0 0 0 33 48 1 1 0 0 0 34 35 1 0 0 0 0 34 49 1 6 0 0 0 35 36 1 0 0 0 0 35 50 1 1 0 0 0 36 18 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3617999
ZINC

Physicochemical Properties

Molecular Weight:	686.16
ALogP:	-6.1355
MLogP:	3.88
XLogP:	-0.953
# Rotatable Bonds:	15
Polar Surface Area:	262.74
# H-Bond Aceptor:	10
# H-Bond Donor:	10
# Rings:	7
# Heavy Atoms:	50

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