NPASS Natural Product

Natural Product: NPC472779

Natural Product ID:	NPC472779
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C39H54O16
Standard InCHIKey:	BSFJETRYHFLUBE-XVZYNQNKSA-N
Standard InCHI:	InChI=1S/C39H54O16/c1-10-20(2)33(46)36(47)54-35-34(52-19-40)32(24(17-48-8)31-26(43)13-25(38(31,35)6)23-11-12-50-16-23)39(7)27(14-29(44)49-9)37(5,18-51-21(3)41)55-30(45)15-28(39)53-22(4)42/h11-12,16,19-20,25-28,32-35,43,46H,10,13-15,17-18H2,1-9H3/t20?,25-,26+,27-,28-,32+,33?,34+,35-,37+,38-,39+/m0/s1
Canonical SMILES:	O=CO[C@@H]1[C@@H](C(=C2[C@]([C@H]1OC(=O)C(C(CC)C)O)(C)[C@@H](C[C@H]2O)c1ccoc1)COC)[C@@]1(C)[C@@H](OC(=O)C)CC(=O)O[C@]([C@@H]1CC(=O)OC)(C)COC(=O)C
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
NPO4584	Cipadessa cinerascens	Species	Meliaceae	Eukaryota	Leaves	Longlin County of Guangxi Province, China	2012-JUL	PMID[25970729]

Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio CC50/EC50	>	6.5		PubChem BioAssay data set
NPT25	Cell Line	MT4	Homo sapiens	CC50	>	40000	nM	24893224
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	6100	nM	23829517

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 NPC472779 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	245
0.1-0.2	938
0.2-0.3	2248
0.3-0.4	4079
0.4-0.5	7349
0.5-0.6	7910
0.6-0.7	7057
0.7-0.8	824
0.8-0.85	195
0.85-0.9	41
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9193	High Similarity	NPC471632
0.9125	High Similarity	NPC472659
0.9045	High Similarity	NPC470789
0.8797	High Similarity	NPC45101
0.8712	High Similarity	NPC472766
0.8712	High Similarity	NPC472652
0.8712	High Similarity	NPC472765
0.8704	High Similarity	NPC149945
0.8688	High Similarity	NPC477402
0.8679	High Similarity	NPC261597
0.8679	High Similarity	NPC36655
0.8679	High Similarity	NPC173544
0.8671	High Similarity	NPC44675
0.8671	High Similarity	NPC214541
0.865	High Similarity	NPC472651
0.865	High Similarity	NPC472764
0.8642	High Similarity	NPC259943
0.8634	High Similarity	NPC329938
0.8634	High Similarity	NPC472767
0.8627	High Similarity	NPC137295
0.8616	High Similarity	NPC469485
0.8614	High Similarity	NPC94763
0.8589	High Similarity	NPC470875
0.8563	High Similarity	NPC469633
0.8562	High Similarity	NPC472778
0.8562	High Similarity	NPC472776
0.8562	High Similarity	NPC472777
0.8545	High Similarity	NPC472650
0.8544	High Similarity	NPC44577
0.8537	High Similarity	NPC476224
0.8537	High Similarity	NPC472774
0.8537	High Similarity	NPC472775
0.8537	High Similarity	NPC100333
0.8528	High Similarity	NPC470940
0.8528	High Similarity	NPC469849
0.8528	High Similarity	NPC276551
0.8519	High Similarity	NPC69028
0.8512	High Similarity	NPC478177
0.8509	High Similarity	NPC477403
0.8509	High Similarity	NPC475226
0.8509	High Similarity	NPC475967
0.8503	High Similarity	NPC471437
0.8503	High Similarity	NPC469576
0.8503	High Similarity	NPC236004
0.8494	Intermediate Similarity	NPC160818
0.8494	Intermediate Similarity	NPC285227
0.8494	Intermediate Similarity	NPC169299
0.8485	Intermediate Similarity	NPC472673
0.8476	Intermediate Similarity	NPC478178
0.8471	Intermediate Similarity	NPC470791
0.8471	Intermediate Similarity	NPC470790
0.8471	Intermediate Similarity	NPC472654
0.8466	Intermediate Similarity	NPC292389
0.8466	Intermediate Similarity	NPC477405
0.8466	Intermediate Similarity	NPC663
0.8466	Intermediate Similarity	NPC472669
0.8466	Intermediate Similarity	NPC198047
0.8466	Intermediate Similarity	NPC469338
0.8466	Intermediate Similarity	NPC472773
0.8466	Intermediate Similarity	NPC224394
0.8457	Intermediate Similarity	NPC472653
0.8447	Intermediate Similarity	NPC470118
0.8447	Intermediate Similarity	NPC187149
0.8447	Intermediate Similarity	NPC475066
0.8442	Intermediate Similarity	NPC80635
0.8434	Intermediate Similarity	NPC82602
0.8424	Intermediate Similarity	NPC478179
0.8424	Intermediate Similarity	NPC472282
0.8424	Intermediate Similarity	NPC476853
0.8418	Intermediate Similarity	NPC156189
0.8415	Intermediate Similarity	NPC261184
0.8405	Intermediate Similarity	NPC472771
0.8405	Intermediate Similarity	NPC6326
0.8405	Intermediate Similarity	NPC211777
0.8405	Intermediate Similarity	NPC5079
0.8405	Intermediate Similarity	NPC82851
0.8405	Intermediate Similarity	NPC470792
0.8405	Intermediate Similarity	NPC200782
0.8395	Intermediate Similarity	NPC472671
0.8385	Intermediate Similarity	NPC204663
0.8383	Intermediate Similarity	NPC159232
0.8373	Intermediate Similarity	NPC471397
0.8373	Intermediate Similarity	NPC327922
0.8373	Intermediate Similarity	NPC271235
0.8372	Intermediate Similarity	NPC242068
0.8372	Intermediate Similarity	NPC247563
0.8364	Intermediate Similarity	NPC307781
0.8364	Intermediate Similarity	NPC214600
0.8364	Intermediate Similarity	NPC472670
0.8354	Intermediate Similarity	NPC69647
0.8354	Intermediate Similarity	NPC302369
0.8354	Intermediate Similarity	NPC165218
0.8354	Intermediate Similarity	NPC234660
0.8354	Intermediate Similarity	NPC51568
0.8354	Intermediate Similarity	NPC39986
0.8354	Intermediate Similarity	NPC125182
0.8354	Intermediate Similarity	NPC134254
0.8344	Intermediate Similarity	NPC335761
0.8344	Intermediate Similarity	NPC250228
0.8333	Intermediate Similarity	NPC197137
0.8333	Intermediate Similarity	NPC472772
0.8333	Intermediate Similarity	NPC249021
0.8333	Intermediate Similarity	NPC195131
0.8323	Intermediate Similarity	NPC470995
0.8323	Intermediate Similarity	NPC264943
0.8313	Intermediate Similarity	NPC469503
0.8313	Intermediate Similarity	NPC173516
0.8313	Intermediate Similarity	NPC476850
0.8313	Intermediate Similarity	NPC33938
0.8313	Intermediate Similarity	NPC476861
0.8304	Intermediate Similarity	NPC470938
0.8303	Intermediate Similarity	NPC146991
0.8303	Intermediate Similarity	NPC476858
0.8303	Intermediate Similarity	NPC476856
0.8303	Intermediate Similarity	NPC470182
0.8303	Intermediate Similarity	NPC476857
0.8303	Intermediate Similarity	NPC271657
0.8303	Intermediate Similarity	NPC123088
0.8293	Intermediate Similarity	NPC263432
0.8293	Intermediate Similarity	NPC472668
0.8293	Intermediate Similarity	NPC193798
0.8293	Intermediate Similarity	NPC149896
0.8291	Intermediate Similarity	NPC7388
0.8289	Intermediate Similarity	NPC186626
0.8282	Intermediate Similarity	NPC307383
0.8282	Intermediate Similarity	NPC262872
0.8282	Intermediate Similarity	NPC474932
0.8272	Intermediate Similarity	NPC126723
0.8267	Intermediate Similarity	NPC474425
0.8267	Intermediate Similarity	NPC474407
0.8267	Intermediate Similarity	NPC474426
0.8266	Intermediate Similarity	NPC105395
0.8263	Intermediate Similarity	NPC160651
0.8261	Intermediate Similarity	NPC282445
0.8261	Intermediate Similarity	NPC253201
0.8261	Intermediate Similarity	NPC302054
0.8261	Intermediate Similarity	NPC57998
0.8253	Intermediate Similarity	NPC472141
0.8253	Intermediate Similarity	NPC23387
0.825	Intermediate Similarity	NPC18135
0.8247	Intermediate Similarity	NPC90296
0.8239	Intermediate Similarity	NPC329180
0.8239	Intermediate Similarity	NPC195325
0.8232	Intermediate Similarity	NPC25255
0.8232	Intermediate Similarity	NPC191828
0.8228	Intermediate Similarity	NPC255414
0.8228	Intermediate Similarity	NPC470941
0.8221	Intermediate Similarity	NPC470119
0.8221	Intermediate Similarity	NPC299038
0.8221	Intermediate Similarity	NPC472283
0.8221	Intermediate Similarity	NPC286722
0.8221	Intermediate Similarity	NPC167142
0.8221	Intermediate Similarity	NPC214495
0.821	Intermediate Similarity	NPC92979
0.821	Intermediate Similarity	NPC281258
0.821	Intermediate Similarity	NPC296807
0.821	Intermediate Similarity	NPC469336
0.821	Intermediate Similarity	NPC141538
0.821	Intermediate Similarity	NPC155939
0.821	Intermediate Similarity	NPC35000
0.8205	Intermediate Similarity	NPC223415
0.82	Intermediate Similarity	NPC45358
0.82	Intermediate Similarity	NPC97740
0.8199	Intermediate Similarity	NPC268905
0.8199	Intermediate Similarity	NPC476939
0.8199	Intermediate Similarity	NPC147168
0.8199	Intermediate Similarity	NPC472672
0.8199	Intermediate Similarity	NPC476940
0.8199	Intermediate Similarity	NPC29695
0.8199	Intermediate Similarity	NPC182427
0.8193	Intermediate Similarity	NPC476860
0.8187	Intermediate Similarity	NPC470997
0.8182	Intermediate Similarity	NPC197596
0.8182	Intermediate Similarity	NPC207978
0.8182	Intermediate Similarity	NPC471166
0.8182	Intermediate Similarity	NPC471167
0.8182	Intermediate Similarity	NPC117986
0.8182	Intermediate Similarity	NPC18347
0.8182	Intermediate Similarity	NPC90953
0.8182	Intermediate Similarity	NPC96443
0.8182	Intermediate Similarity	NPC290400
0.8182	Intermediate Similarity	NPC5741
0.8171	Intermediate Similarity	NPC116639
0.8171	Intermediate Similarity	NPC237155
0.8171	Intermediate Similarity	NPC473473
0.8171	Intermediate Similarity	NPC475295
0.8165	Intermediate Similarity	NPC346
0.816	Intermediate Similarity	NPC209364
0.8153	Intermediate Similarity	NPC251865
0.8153	Intermediate Similarity	NPC86935
0.8153	Intermediate Similarity	NPC476944
0.8148	Intermediate Similarity	NPC178932
0.8148	Intermediate Similarity	NPC30222
0.8144	Intermediate Similarity	NPC475779
0.8144	Intermediate Similarity	NPC93172
0.8144	Intermediate Similarity	NPC97574
0.8141	Intermediate Similarity	NPC121158
0.8133	Intermediate Similarity	NPC288602
0.8133	Intermediate Similarity	NPC472139
0.8133	Intermediate Similarity	NPC469846

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472779 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	243
0.1-0.2	924
0.2-0.3	2281
0.3-0.4	2630
0.4-0.5	1922
0.5-0.6	891
0.6-0.7	256
0.7-0.8	11
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
0.8323	Intermediate Similarity	NPD5760	Phase 2
0.8323	Intermediate Similarity	NPD5761	Phase 2
0.8208	Intermediate Similarity	NPD8434	Phase 2
0.7692	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD6764	Approved
0.7614	Intermediate Similarity	NPD6765	Approved
0.7444	Intermediate Similarity	NPD6784	Approved
0.7444	Intermediate Similarity	NPD6785	Approved
0.7362	Intermediate Similarity	NPD4628	Phase 3
0.7136	Intermediate Similarity	NPD8404	Phase 2
0.7095	Intermediate Similarity	NPD7799	Discontinued
0.7065	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7685	Pre-registration
0.7029	Intermediate Similarity	NPD7075	Discontinued
0.6977	Remote Similarity	NPD6599	Discontinued
0.6954	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.694	Remote Similarity	NPD6559	Discontinued
0.6897	Remote Similarity	NPD6801	Discontinued
0.6878	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6005	Phase 3
0.6867	Remote Similarity	NPD6004	Phase 3
0.6867	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6002	Phase 3
0.6865	Remote Similarity	NPD8313	Approved
0.6865	Remote Similarity	NPD8312	Approved
0.6857	Remote Similarity	NPD7819	Suspended
0.6855	Remote Similarity	NPD5647	Approved
0.6842	Remote Similarity	NPD6273	Approved
0.6829	Remote Similarity	NPD6653	Approved
0.6824	Remote Similarity	NPD6799	Approved
0.6818	Remote Similarity	NPD5402	Approved
0.6816	Remote Similarity	NPD8127	Discontinued
0.6813	Remote Similarity	NPD3818	Discontinued
0.6793	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.678	Remote Similarity	NPD3882	Suspended
0.6776	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD6355	Discontinued
0.6765	Remote Similarity	NPD7236	Approved
0.6742	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.674	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD3817	Phase 2
0.6722	Remote Similarity	NPD7199	Phase 2
0.672	Remote Similarity	NPD7808	Phase 3
0.6707	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD920	Approved
0.6705	Remote Similarity	NPD5403	Approved
0.6704	Remote Similarity	NPD919	Approved
0.6686	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2534	Approved
0.6686	Remote Similarity	NPD2532	Approved
0.6686	Remote Similarity	NPD2533	Approved
0.6685	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8150	Discontinued
0.6667	Remote Similarity	NPD5763	Approved
0.6667	Remote Similarity	NPD5762	Approved
0.6667	Remote Similarity	NPD7239	Suspended
0.6667	Remote Similarity	NPD7251	Discontinued
0.6649	Remote Similarity	NPD8407	Phase 2
0.6648	Remote Similarity	NPD3749	Approved
0.6647	Remote Similarity	NPD7033	Discontinued
0.6647	Remote Similarity	NPD2799	Discontinued
0.6631	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD6797	Phase 2
0.6612	Remote Similarity	NPD6166	Phase 2
0.6612	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD4380	Phase 2
0.659	Remote Similarity	NPD642	Clinical (unspecified phase)
0.659	Remote Similarity	NPD5401	Approved
0.6578	Remote Similarity	NPD8368	Discontinued
0.6559	Remote Similarity	NPD7472	Approved
0.6559	Remote Similarity	NPD7074	Phase 3
0.655	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD3751	Discontinued
0.6538	Remote Similarity	NPD1247	Approved
0.6536	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD3226	Approved
0.6532	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD1934	Approved
0.6512	Remote Similarity	NPD6190	Approved
0.6505	Remote Similarity	NPD5844	Phase 1
0.6505	Remote Similarity	NPD7054	Approved
0.6503	Remote Similarity	NPD7315	Approved
0.65	Remote Similarity	NPD4965	Approved
0.65	Remote Similarity	NPD4967	Phase 2
0.65	Remote Similarity	NPD4966	Approved
0.6494	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD2800	Approved
0.6486	Remote Similarity	NPD7473	Discontinued
0.6484	Remote Similarity	NPD5494	Approved
0.6481	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.648	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.648	Remote Similarity	NPD8455	Phase 2
0.6474	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2344	Approved
0.6471	Remote Similarity	NPD1471	Phase 3
0.6467	Remote Similarity	NPD3926	Phase 2
0.6467	Remote Similarity	NPD447	Suspended
0.6461	Remote Similarity	NPD7411	Suspended
0.645	Remote Similarity	NPD7435	Discontinued
0.6441	Remote Similarity	NPD7458	Discontinued
0.6429	Remote Similarity	NPD6234	Discontinued
0.6425	Remote Similarity	NPD37	Approved
0.6425	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD7095	Approved
0.6413	Remote Similarity	NPD6232	Discontinued
0.6412	Remote Similarity	NPD1551	Phase 2
0.6409	Remote Similarity	NPD7768	Phase 2
0.6398	Remote Similarity	NPD1608	Approved
0.6389	Remote Similarity	NPD7972	Discontinued
0.6389	Remote Similarity	NPD2801	Approved
0.6386	Remote Similarity	NPD3764	Approved
0.638	Remote Similarity	NPD6362	Approved
0.6377	Remote Similarity	NPD7930	Approved
0.6369	Remote Similarity	NPD230	Phase 1
0.6368	Remote Similarity	NPD7497	Discontinued
0.6364	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7228	Approved
0.6364	Remote Similarity	NPD6832	Phase 2
0.6359	Remote Similarity	NPD7296	Approved
0.6358	Remote Similarity	NPD4110	Phase 3
0.6358	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD3750	Approved
0.6358	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD7907	Approved
0.6347	Remote Similarity	NPD6233	Phase 2
0.6344	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD7874	Approved
0.6341	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.634	Remote Similarity	NPD8361	Approved
0.634	Remote Similarity	NPD8360	Approved
0.6337	Remote Similarity	NPD1549	Phase 2
0.6329	Remote Similarity	NPD9092	Discovery
0.6328	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD3787	Discontinued
0.6322	Remote Similarity	NPD3887	Approved
0.6322	Remote Similarity	NPD2354	Approved
0.6322	Remote Similarity	NPD2309	Approved
0.6319	Remote Similarity	NPD7058	Phase 2
0.6319	Remote Similarity	NPD7057	Phase 3
0.6316	Remote Similarity	NPD2935	Discontinued
0.6316	Remote Similarity	NPD2796	Approved
0.6313	Remote Similarity	NPD7028	Phase 2
0.631	Remote Similarity	NPD4140	Approved
0.6303	Remote Similarity	NPD9494	Approved
0.6301	Remote Similarity	NPD1243	Approved
0.63	Remote Similarity	NPD6780	Approved
0.63	Remote Similarity	NPD6781	Approved
0.63	Remote Similarity	NPD6779	Approved
0.63	Remote Similarity	NPD6782	Approved
0.63	Remote Similarity	NPD6776	Approved
0.63	Remote Similarity	NPD6778	Approved
0.63	Remote Similarity	NPD6777	Approved
0.6298	Remote Similarity	NPD1465	Phase 2
0.6296	Remote Similarity	NPD9717	Approved
0.6289	Remote Similarity	NPD9545	Approved
0.6287	Remote Similarity	NPD7696	Phase 3
0.6287	Remote Similarity	NPD7697	Approved
0.6287	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6287	Remote Similarity	NPD6798	Discontinued
0.6287	Remote Similarity	NPD7698	Approved
0.6279	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD2346	Discontinued
0.6272	Remote Similarity	NPD5735	Approved
0.6271	Remote Similarity	NPD1512	Approved
0.6257	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD8319	Approved
0.6256	Remote Similarity	NPD8435	Approved
0.6256	Remote Similarity	NPD8320	Phase 1
0.6256	Remote Similarity	NPD7871	Phase 2
0.6256	Remote Similarity	NPD4111	Phase 1
0.6256	Remote Similarity	NPD4665	Approved
0.6256	Remote Similarity	NPD7870	Phase 2
0.625	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8032	Phase 2
0.6244	Remote Similarity	NPD7701	Phase 2
0.6243	Remote Similarity	NPD4534	Discontinued
0.6243	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD5958	Discontinued
0.6238	Remote Similarity	NPD3533	Approved
0.6238	Remote Similarity	NPD3057	Approved
0.6238	Remote Similarity	NPD2972	Approved
0.6232	Remote Similarity	NPD7783	Phase 2
0.6232	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD7801	Approved
0.6231	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.623	Remote Similarity	NPD7240	Approved
0.6225	Remote Similarity	NPD7999	Approved
0.6221	Remote Similarity	NPD6100	Approved
0.6221	Remote Similarity	NPD6099	Approved
0.6215	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6213	Remote Similarity	NPD4060	Phase 1

Structure

NPC472779 OpenBabel07101718182D 55 58 0 0 1 0 0 0 0 0999 V2000 6.0730 3.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 5.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -2.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 4.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7361 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 2.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2765 1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5825 4.4327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6688 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2694 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -0.0123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5824 -1.2502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0682 1.3395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1365 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 2.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 0.5011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9627 3.5613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2689 1.2662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2137 1.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3981 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.9270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5939 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9249 0.9270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5636 3.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -1.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 -2.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 3.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4533 2.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -2.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 3.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1830 1.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 1.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 2.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 1.9247 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 10 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 50 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 29 1 0 0 0 0 15 28 1 0 0 0 0 15 30 1 0 0 0 0 16 23 2 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 48 1 0 0 0 0 18 37 1 0 0 0 0 18 51 1 0 0 0 0 19 40 2 0 0 0 0 19 52 1 0 0 0 0 20 33 1 0 0 0 0 21 41 2 0 0 0 0 21 51 1 0 0 0 0 22 42 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 24 31 2 0 0 0 0 25 38 1 6 0 0 0 26 31 1 0 0 0 0 26 43 1 1 0 0 0 27 37 1 6 0 0 0 27 39 1 0 0 0 0 28 39 1 1 0 0 0 28 53 1 0 0 0 0 29 44 2 0 0 0 0 29 49 1 0 0 0 0 30 45 2 0 0 0 0 30 55 1 0 0 0 0 31 38 1 0 0 0 0 32 24 1 1 0 0 0 32 34 1 0 0 0 0 32 39 1 0 0 0 0 33 36 1 0 0 0 0 33 46 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 1 0 0 0 35 38 1 6 0 0 0 35 54 1 0 0 0 0 36 47 2 0 0 0 0 36 54 1 0 0 0 0 37 5 1 1 0 0 0 37 55 1 0 0 0 0 38 6 1 6 0 0 0 39 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3582108
ZINC

Physicochemical Properties

Molecular Weight:	778.34
ALogP:	-1.254
MLogP:	3.99
XLogP:	1.521
# Rotatable Bonds:	30
Polar Surface Area:	220.63
# H-Bond Aceptor:	15
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	55

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