NPASS Natural Product

Natural Product: NPC471860

Natural Product ID:	NPC471860
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C48H56O10
Standard InCHIKey:	OXQUFTPZDFTSTE-HCCIKSSTSA-N
Standard InCHI:	InChI=1S/C48H56O10/c1-42-19-16-30-22-35(29-9-13-32(54-5)14-10-29)55-26-43(30,2)37(42)23-38(50)45(4)36(42)18-20-46-25-47(45,46)21-17-34(46)33-24-48(58-40(33)52)41(53)44(3,27-56-48)57-39(51)15-8-28-6-11-31(49)12-7-28/h6-7,9-14,16,18,20,33-37,41,49,53H,8,15,17,19,21-27H2,1-5H3/t33-,34-,35-,36+,37+,41+,42+,43-,44-,45-,46+,47+,48+/m0/s1
Canonical SMILES:	COc1ccc(cc1)[C@H]1OC[C@]2(C(=CC[C@]3([C@H]2CC(=O)[C@@]2([C@@H]3C=C[C@@]34[C@]2(CC[C@H]4[C@@H]2C[C@]4(OC2=O)OC[C@]([C@H]4O)(C)OC(=O)CCc2ccc(cc2)O)C3)C)C)C1)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
NPO9878	Dichapetalum gelonioides	Species	Dichapetalaceae	Eukaryota				PMID[24597894]

Biological Activity

Activity Type	# Activity
EC50	1
IC50	5

Activity Type	# Activity
Cell Line	5
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2779	Organism	Spodoptera exigua	Spodoptera exigua	EC50	=	28.9	microg/cm2	23046382
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	23046382
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	20041704
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	20028029
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	17988094
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	17988094

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 NPC471860 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	271
0.1-0.2	1013
0.2-0.3	2020
0.3-0.4	3246
0.4-0.5	6405
0.5-0.6	7157
0.6-0.7	7201
0.7-0.8	3507
0.8-0.85	59
0.85-0.9	6
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9748	High Similarity	NPC471859
0.956	High Similarity	NPC471861
0.9497	High Similarity	NPC471850
0.9434	High Similarity	NPC471858
0.8876	High Similarity	NPC475244
0.8868	High Similarity	NPC261659
0.8742	High Similarity	NPC253591
0.8706	High Similarity	NPC475197
0.8706	High Similarity	NPC473467
0.8596	High Similarity	NPC195972
0.8471	Intermediate Similarity	NPC471856
0.843	Intermediate Similarity	NPC148185
0.8408	Intermediate Similarity	NPC471862
0.8343	Intermediate Similarity	NPC326278
0.8221	Intermediate Similarity	NPC475561
0.8221	Intermediate Similarity	NPC475417
0.8218	Intermediate Similarity	NPC254071
0.8218	Intermediate Similarity	NPC271755
0.8218	Intermediate Similarity	NPC477617
0.8218	Intermediate Similarity	NPC222665
0.8218	Intermediate Similarity	NPC149502
0.8212	Intermediate Similarity	NPC96194
0.8212	Intermediate Similarity	NPC299855
0.8208	Intermediate Similarity	NPC266545
0.8208	Intermediate Similarity	NPC202428
0.8198	Intermediate Similarity	NPC469458
0.8198	Intermediate Similarity	NPC469419
0.8198	Intermediate Similarity	NPC469396
0.8198	Intermediate Similarity	NPC88176
0.8198	Intermediate Similarity	NPC149002
0.8192	Intermediate Similarity	NPC93685
0.8192	Intermediate Similarity	NPC108191
0.8187	Intermediate Similarity	NPC475299
0.8187	Intermediate Similarity	NPC327694
0.8182	Intermediate Similarity	NPC475613
0.8167	Intermediate Similarity	NPC189704
0.8161	Intermediate Similarity	NPC179240
0.815	Intermediate Similarity	NPC185498
0.815	Intermediate Similarity	NPC177362
0.8146	Intermediate Similarity	NPC188217
0.814	Intermediate Similarity	NPC318472
0.8122	Intermediate Similarity	NPC476067
0.8122	Intermediate Similarity	NPC475121
0.8121	Intermediate Similarity	NPC35097
0.8118	Intermediate Similarity	NPC269668
0.8113	Intermediate Similarity	NPC79921
0.811	Intermediate Similarity	NPC95990
0.8092	Intermediate Similarity	NPC306475
0.8092	Intermediate Similarity	NPC469459
0.8092	Intermediate Similarity	NPC200726
0.8086	Intermediate Similarity	NPC96447
0.8081	Intermediate Similarity	NPC14294
0.8081	Intermediate Similarity	NPC116759
0.8081	Intermediate Similarity	NPC100420
0.8072	Intermediate Similarity	NPC475379
0.8072	Intermediate Similarity	NPC119252
0.807	Intermediate Similarity	NPC100465
0.807	Intermediate Similarity	NPC152424
0.8049	Intermediate Similarity	NPC470330
0.8046	Intermediate Similarity	NPC286809
0.8023	Intermediate Similarity	NPC469438
0.8012	Intermediate Similarity	NPC240592
0.8012	Intermediate Similarity	NPC91634
0.8012	Intermediate Similarity	NPC117346
0.8012	Intermediate Similarity	NPC268718
0.8012	Intermediate Similarity	NPC150943
0.8	Intermediate Similarity	NPC120728
0.8	Intermediate Similarity	NPC21956
0.8	Intermediate Similarity	NPC186746
0.7988	Intermediate Similarity	NPC38699
0.7987	Intermediate Similarity	NPC243893
0.7987	Intermediate Similarity	NPC262324
0.7978	Intermediate Similarity	NPC71385
0.7978	Intermediate Similarity	NPC230670
0.7978	Intermediate Similarity	NPC469397
0.7977	Intermediate Similarity	NPC120012
0.7977	Intermediate Similarity	NPC161151
0.7976	Intermediate Similarity	NPC299706
0.7976	Intermediate Similarity	NPC61604
0.7976	Intermediate Similarity	NPC245615
0.7976	Intermediate Similarity	NPC115466
0.7976	Intermediate Similarity	NPC257847
0.7975	Intermediate Similarity	NPC296659
0.7975	Intermediate Similarity	NPC202391
0.7966	Intermediate Similarity	NPC124828
0.7965	Intermediate Similarity	NPC288149
0.7965	Intermediate Similarity	NPC115624
0.7965	Intermediate Similarity	NPC477627
0.7964	Intermediate Similarity	NPC77310
0.7952	Intermediate Similarity	NPC96599
0.7941	Intermediate Similarity	NPC478055
0.7941	Intermediate Similarity	NPC10945
0.7941	Intermediate Similarity	NPC163635
0.7941	Intermediate Similarity	NPC32373
0.7941	Intermediate Similarity	NPC237946
0.7935	Intermediate Similarity	NPC112708
0.7933	Intermediate Similarity	NPC260300
0.7931	Intermediate Similarity	NPC222531
0.7929	Intermediate Similarity	NPC160882
0.791	Intermediate Similarity	NPC135334
0.791	Intermediate Similarity	NPC32723
0.791	Intermediate Similarity	NPC469777
0.791	Intermediate Similarity	NPC469776
0.791	Intermediate Similarity	NPC469772
0.791	Intermediate Similarity	NPC469773
0.791	Intermediate Similarity	NPC295941
0.791	Intermediate Similarity	NPC469775
0.791	Intermediate Similarity	NPC469778
0.791	Intermediate Similarity	NPC100925
0.791	Intermediate Similarity	NPC469774
0.7907	Intermediate Similarity	NPC96593
0.7907	Intermediate Similarity	NPC310399
0.7907	Intermediate Similarity	NPC130489
0.7907	Intermediate Similarity	NPC73422
0.7907	Intermediate Similarity	NPC208676
0.7904	Intermediate Similarity	NPC87630
0.7904	Intermediate Similarity	NPC158635
0.7904	Intermediate Similarity	NPC35160
0.7904	Intermediate Similarity	NPC179128
0.7904	Intermediate Similarity	NPC162569
0.7904	Intermediate Similarity	NPC116292
0.7904	Intermediate Similarity	NPC229882
0.7904	Intermediate Similarity	NPC267469
0.7901	Intermediate Similarity	NPC473776
0.7901	Intermediate Similarity	NPC478001
0.7901	Intermediate Similarity	NPC473205
0.7895	Intermediate Similarity	NPC19947
0.7895	Intermediate Similarity	NPC207584
0.7892	Intermediate Similarity	NPC473711
0.7889	Intermediate Similarity	NPC254588
0.7882	Intermediate Similarity	NPC186316
0.7879	Intermediate Similarity	NPC208293
0.7879	Intermediate Similarity	NPC3982
0.7879	Intermediate Similarity	NPC473147
0.7879	Intermediate Similarity	NPC320734
0.7877	Intermediate Similarity	NPC11062
0.7877	Intermediate Similarity	NPC23593
0.7874	Intermediate Similarity	NPC109990
0.7874	Intermediate Similarity	NPC25889
0.7865	Intermediate Similarity	NPC105137
0.7865	Intermediate Similarity	NPC316539
0.7861	Intermediate Similarity	NPC186228
0.7861	Intermediate Similarity	NPC117943
0.7861	Intermediate Similarity	NPC293568
0.7857	Intermediate Similarity	NPC289021
0.7857	Intermediate Similarity	NPC472657
0.7857	Intermediate Similarity	NPC158546
0.7857	Intermediate Similarity	NPC472658
0.7853	Intermediate Similarity	NPC472803
0.7849	Intermediate Similarity	NPC179914
0.7849	Intermediate Similarity	NPC209473
0.7849	Intermediate Similarity	NPC329743
0.7844	Intermediate Similarity	NPC161955
0.7844	Intermediate Similarity	NPC279442
0.784	Intermediate Similarity	NPC164743
0.7836	Intermediate Similarity	NPC475378
0.7833	Intermediate Similarity	NPC478000
0.7833	Intermediate Similarity	NPC469418
0.7833	Intermediate Similarity	NPC80360
0.7831	Intermediate Similarity	NPC472938
0.7831	Intermediate Similarity	NPC472937
0.7831	Intermediate Similarity	NPC472936
0.7829	Intermediate Similarity	NPC310572
0.7824	Intermediate Similarity	NPC103197
0.7824	Intermediate Similarity	NPC30009
0.7821	Intermediate Similarity	NPC107739
0.7821	Intermediate Similarity	NPC469354
0.7816	Intermediate Similarity	NPC145847
0.7805	Intermediate Similarity	NPC475213
0.7805	Intermediate Similarity	NPC152796
0.7803	Intermediate Similarity	NPC471003
0.7803	Intermediate Similarity	NPC119910
0.7798	Intermediate Similarity	NPC327962
0.7798	Intermediate Similarity	NPC472939
0.7797	Intermediate Similarity	NPC475237
0.7797	Intermediate Similarity	NPC475641
0.7791	Intermediate Similarity	NPC163527
0.7791	Intermediate Similarity	NPC226759
0.7791	Intermediate Similarity	NPC181168
0.7791	Intermediate Similarity	NPC115281
0.7791	Intermediate Similarity	NPC84349
0.779	Intermediate Similarity	NPC195114
0.779	Intermediate Similarity	NPC236089
0.7784	Intermediate Similarity	NPC469394
0.7778	Intermediate Similarity	NPC324262
0.7778	Intermediate Similarity	NPC312630
0.7778	Intermediate Similarity	NPC62800
0.7778	Intermediate Similarity	NPC263955
0.7778	Intermediate Similarity	NPC324220
0.7765	Intermediate Similarity	NPC471863
0.7765	Intermediate Similarity	NPC205392
0.7765	Intermediate Similarity	NPC471871
0.7765	Intermediate Similarity	NPC178574
0.7765	Intermediate Similarity	NPC105942
0.7765	Intermediate Similarity	NPC245948
0.7765	Intermediate Similarity	NPC44730
0.7765	Intermediate Similarity	NPC65591
0.776	Intermediate Similarity	NPC106700
0.776	Intermediate Similarity	NPC167045
0.776	Intermediate Similarity	NPC114120

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471860 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	279
0.1-0.2	772
0.2-0.3	1565
0.3-0.4	2560
0.4-0.5	2225
0.5-0.6	1234
0.6-0.7	446
0.7-0.8	78
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
0.8192	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.815	Intermediate Similarity	NPD7228	Approved
0.7953	Intermediate Similarity	NPD6234	Discontinued
0.7941	Intermediate Similarity	NPD4965	Approved
0.7941	Intermediate Similarity	NPD4967	Phase 2
0.7941	Intermediate Similarity	NPD4966	Approved
0.7865	Intermediate Similarity	NPD7685	Pre-registration
0.7765	Intermediate Similarity	NPD7240	Approved
0.7765	Intermediate Similarity	NPD37	Approved
0.7759	Intermediate Similarity	NPD7199	Phase 2
0.7719	Intermediate Similarity	NPD8455	Phase 2
0.7588	Intermediate Similarity	NPD7458	Discontinued
0.7581	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD8127	Discontinued
0.7544	Intermediate Similarity	NPD7028	Phase 2
0.753	Intermediate Similarity	NPD4628	Phase 3
0.7486	Intermediate Similarity	NPD8312	Approved
0.7486	Intermediate Similarity	NPD8313	Approved
0.7485	Intermediate Similarity	NPD7097	Phase 1
0.7473	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7461	Intermediate Similarity	NPD7680	Approved
0.7459	Intermediate Similarity	NPD8434	Phase 2
0.7403	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7799	Discontinued
0.7344	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD8166	Discontinued
0.7318	Intermediate Similarity	NPD3787	Discontinued
0.7288	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8150	Discontinued
0.7256	Intermediate Similarity	NPD6355	Discontinued
0.7253	Intermediate Similarity	NPD3751	Discontinued
0.7241	Intermediate Similarity	NPD4380	Phase 2
0.7239	Intermediate Similarity	NPD6663	Approved
0.7239	Intermediate Similarity	NPD8032	Phase 2
0.7209	Intermediate Similarity	NPD6273	Approved
0.7191	Intermediate Similarity	NPD7075	Discontinued
0.7175	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD7074	Phase 3
0.7166	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6005	Phase 3
0.7143	Intermediate Similarity	NPD6004	Phase 3
0.7143	Intermediate Similarity	NPD6002	Phase 3
0.7143	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7033	Discontinued
0.712	Intermediate Similarity	NPD7054	Approved
0.7119	Intermediate Similarity	NPD5761	Phase 2
0.7119	Intermediate Similarity	NPD5760	Phase 2
0.7107	Intermediate Similarity	NPD7435	Discontinued
0.7104	Intermediate Similarity	NPD7473	Discontinued
0.7099	Intermediate Similarity	NPD5736	Approved
0.7097	Intermediate Similarity	NPD6559	Discontinued
0.7091	Intermediate Similarity	NPD4140	Approved
0.7083	Intermediate Similarity	NPD6099	Approved
0.7083	Intermediate Similarity	NPD6100	Approved
0.7081	Intermediate Similarity	NPD7472	Approved
0.7076	Intermediate Similarity	NPD6190	Approved
0.7065	Intermediate Similarity	NPD3818	Discontinued
0.7059	Intermediate Similarity	NPD7808	Phase 3
0.7048	Intermediate Similarity	NPD5735	Approved
0.7043	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5763	Approved
0.7041	Intermediate Similarity	NPD7266	Discontinued
0.7041	Intermediate Similarity	NPD5762	Approved
0.7035	Intermediate Similarity	NPD7236	Approved
0.703	Intermediate Similarity	NPD6233	Phase 2
0.7027	Intermediate Similarity	NPD5844	Phase 1
0.7022	Intermediate Similarity	NPD7819	Suspended
0.7022	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7497	Discontinued
0.7018	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD7095	Approved
0.7006	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD6765	Approved
0.7005	Intermediate Similarity	NPD6764	Approved
0.7005	Intermediate Similarity	NPD7251	Discontinued
0.698	Remote Similarity	NPD7874	Approved
0.698	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.697	Remote Similarity	NPD3764	Approved
0.697	Remote Similarity	NPD6798	Discontinued
0.6968	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6166	Phase 2
0.6957	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6782	Approved
0.6954	Remote Similarity	NPD6780	Approved
0.6954	Remote Similarity	NPD6777	Approved
0.6954	Remote Similarity	NPD6781	Approved
0.6954	Remote Similarity	NPD6778	Approved
0.6954	Remote Similarity	NPD6779	Approved
0.6954	Remote Similarity	NPD6776	Approved
0.6952	Remote Similarity	NPD6797	Phase 2
0.695	Remote Similarity	NPD7999	Approved
0.6946	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD7783	Phase 2
0.694	Remote Similarity	NPD7229	Phase 3
0.694	Remote Similarity	NPD6232	Discontinued
0.6936	Remote Similarity	NPD5058	Phase 3
0.6935	Remote Similarity	NPD7697	Approved
0.6935	Remote Similarity	NPD7698	Approved
0.6935	Remote Similarity	NPD7696	Phase 3
0.6933	Remote Similarity	NPD5647	Approved
0.6932	Remote Similarity	NPD7239	Suspended
0.6931	Remote Similarity	NPD8151	Discontinued
0.6927	Remote Similarity	NPD7930	Approved
0.6919	Remote Similarity	NPD7003	Approved
0.6919	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD4110	Phase 3
0.691	Remote Similarity	NPD7411	Suspended
0.6906	Remote Similarity	NPD3749	Approved
0.6905	Remote Similarity	NPD6653	Approved
0.69	Remote Similarity	NPD8319	Approved
0.69	Remote Similarity	NPD8320	Phase 1
0.69	Remote Similarity	NPD7870	Phase 2
0.69	Remote Similarity	NPD7871	Phase 2
0.6886	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD3620	Phase 2
0.6886	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6959	Discontinued
0.6882	Remote Similarity	NPD2438	Suspended
0.6881	Remote Similarity	NPD7701	Phase 2
0.6872	Remote Similarity	NPD6801	Discontinued
0.6868	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7801	Approved
0.686	Remote Similarity	NPD6674	Discontinued
0.6859	Remote Similarity	NPD6785	Approved
0.6859	Remote Similarity	NPD6784	Approved
0.6854	Remote Similarity	NPD6599	Discontinued
0.6833	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6823	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD3750	Approved
0.6816	Remote Similarity	NPD4583	Approved
0.6816	Remote Similarity	NPD4582	Approved
0.6813	Remote Similarity	NPD2932	Approved
0.6813	Remote Similarity	NPD5125	Phase 3
0.6813	Remote Similarity	NPD5126	Approved
0.6813	Remote Similarity	NPD3019	Approved
0.681	Remote Similarity	NPD8651	Approved
0.6807	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD6353	Approved
0.68	Remote Similarity	NPD6823	Phase 2
0.6792	Remote Similarity	NPD7741	Discontinued
0.679	Remote Similarity	NPD1608	Approved
0.6788	Remote Similarity	NPD2861	Phase 2
0.6786	Remote Similarity	NPD4060	Phase 1
0.6778	Remote Similarity	NPD1934	Approved
0.6768	Remote Similarity	NPD3094	Phase 2
0.6768	Remote Similarity	NPD7700	Phase 2
0.6768	Remote Similarity	NPD7699	Phase 2
0.6766	Remote Similarity	NPD4002	Approved
0.6766	Remote Similarity	NPD4004	Approved
0.6766	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2533	Approved
0.6761	Remote Similarity	NPD2532	Approved
0.6761	Remote Similarity	NPD2534	Approved
0.6758	Remote Similarity	NPD7768	Phase 2
0.6757	Remote Similarity	NPD7315	Approved
0.6747	Remote Similarity	NPD4908	Phase 1
0.6739	Remote Similarity	NPD5494	Approved
0.6722	Remote Similarity	NPD6677	Suspended
0.6719	Remote Similarity	NPD8407	Phase 2
0.6707	Remote Similarity	NPD1283	Approved
0.6705	Remote Similarity	NPD4534	Discontinued
0.6705	Remote Similarity	NPD5958	Discontinued
0.6704	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6704	Remote Similarity	NPD3226	Approved
0.6701	Remote Similarity	NPD6534	Approved
0.6701	Remote Similarity	NPD6535	Approved
0.67	Remote Similarity	NPD4580	Approved
0.6699	Remote Similarity	NPD8404	Phase 2
0.6686	Remote Similarity	NPD2979	Phase 3
0.6667	Remote Similarity	NPD8361	Approved
0.6667	Remote Similarity	NPD2494	Approved
0.6667	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2493	Approved
0.6667	Remote Similarity	NPD7313	Approved
0.6667	Remote Similarity	NPD7311	Approved
0.6667	Remote Similarity	NPD7312	Approved
0.6667	Remote Similarity	NPD3268	Approved
0.6667	Remote Similarity	NPD7310	Approved
0.6667	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8360	Approved
0.6651	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD8368	Discontinued
0.6648	Remote Similarity	NPD1465	Phase 2
0.6647	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD5585	Approved
0.6646	Remote Similarity	NPD5327	Phase 3
0.6632	Remote Similarity	NPD7309	Approved
0.6627	Remote Similarity	NPD4062	Phase 3

Structure

NPC471860 OpenBabel07101719402D 58 67 0 0 1 0 0 0 0 0999 V2000 -2.8514 -1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5116 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7371 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0475 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9136 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5506 2.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9136 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7796 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 -2.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 -3.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 -2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0475 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4495 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1384 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7796 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3272 -2.2213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1815 -0.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8514 -2.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5834 -2.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7174 -3.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 0.1798 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 1.4863 -1.3383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7174 -1.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4495 -1.6994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3523 -0.8383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8514 -3.1994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1193 -3.1994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9854 -3.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1329 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -4.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 0.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -2.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6456 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1815 -1.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -0.7337 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 4 45 1 0 0 0 0 5 54 1 0 0 0 0 6 11 1 0 0 0 0 6 28 2 0 0 0 0 7 12 2 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 2 0 0 0 0 10 14 2 0 0 0 0 10 29 1 0 0 0 0 11 31 2 0 0 0 0 12 31 1 0 0 0 0 13 32 2 0 0 0 0 14 32 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 30 2 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 42 1 0 0 0 0 20 46 1 0 0 0 0 22 30 1 0 0 0 0 22 35 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 43 1 0 0 0 0 26 55 1 0 0 0 0 27 44 1 0 0 0 0 27 56 1 0 0 0 0 30 43 1 0 0 0 0 31 49 1 0 0 0 0 32 54 1 0 0 0 0 33 24 1 1 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 34 46 1 1 0 0 0 35 29 1 6 0 0 0 35 55 1 0 0 0 0 36 42 1 1 0 0 0 36 45 1 0 0 0 0 37 42 1 1 0 0 0 37 43 1 0 0 0 0 38 45 1 0 0 0 0 38 50 2 0 0 0 0 39 51 2 0 0 0 0 39 57 1 0 0 0 0 40 52 2 0 0 0 0 40 58 1 0 0 0 0 41 44 1 1 0 0 0 41 48 1 0 0 0 0 41 53 1 0 0 0 0 42 1 1 1 0 0 0 43 2 1 6 0 0 0 44 3 1 1 0 0 0 44 57 1 0 0 0 0 45 47 1 6 0 0 0 46 47 1 6 0 0 0 47 21 1 1 0 0 0 48 24 1 6 0 0 0 48 56 1 0 0 0 0 48 58 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	90676174
ChEMBL	CHEMBL3261938
ZINC

Physicochemical Properties

Molecular Weight:	792.39
ALogP:	0.4214
MLogP:	5.64
XLogP:	7.086
# Rotatable Bonds:	15
Polar Surface Area:	137.82
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	10
# Heavy Atoms:	58

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