NPASS Natural Product

Natural Product: NPC472673

Natural Product ID:	NPC472673
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H48O9
Standard InCHIKey:	AOZKPYNHVKLJJH-MLACOVEVSA-N
Standard InCHI:	InChI=1S/C34H48O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23-13-26(38-8)42-22-12-21(20-10-11-39-15-20)18(3)27(22)34(23,7)30(28)36/h9-11,15,18,21-30,36H,12-14,16H2,1-8H3/b17-9+/t18?,21-,22+,23-,24-,25+,26?,27-,28-,29+,30-,32-,33+,34-/m1/s1
Canonical SMILES:	COC1O[C@H]2C[C@H](C([C@H]2[C@]2([C@H](C1)[C@@]1(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]1[C@H]([C@H]2O)OC3)C)OC(=O)C)C)C)c1cocc1
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
NPO9173	Munronia henryi	Species	Meliaceae	Eukaryota	Whole Plants	Wenshan, Yunnan Province, China	2012-NOV	PMID[25798528]

Biological Activity

Activity Type	# Activity
IC50	5
Others	4

Activity Type	# Activity
Cell Line	5
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	17958396
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	Inhibition	=	43.9	%	12502321
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	15161186
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	Inhibition	=	50	%	DrugMatrix in vivo data: Pathology
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	Inhibition	=	53.6	%	18973387
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	10000	nM	19700225
NPT786	Organism	Tobacco mosaic virus	Tobacco mosaic virus	Inhibition	=	31.5	%	27301680
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	10000	nM	23398362
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	18975929

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 NPC472673 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	267
0.1-0.2	1053
0.2-0.3	2288
0.3-0.4	3750
0.4-0.5	6874
0.5-0.6	7672
0.6-0.7	7561
0.7-0.8	1188
0.8-0.85	149
0.85-0.9	76
0.9-0.95	9
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9745	High Similarity	NPC472670
0.9745	High Similarity	NPC307781
0.9363	High Similarity	NPC475066
0.9304	High Similarity	NPC472671
0.9217	High Similarity	NPC11062
0.9119	High Similarity	NPC214495
0.9119	High Similarity	NPC470119
0.9108	High Similarity	NPC182427
0.9108	High Similarity	NPC29695
0.9068	High Similarity	NPC470792
0.9062	High Similarity	NPC475226
0.8935	High Similarity	NPC470938
0.8931	High Similarity	NPC253201
0.8931	High Similarity	NPC34421
0.8931	High Similarity	NPC98206
0.8931	High Similarity	NPC237259
0.8931	High Similarity	NPC302054
0.8889	High Similarity	NPC242068
0.8889	High Similarity	NPC105395
0.8889	High Similarity	NPC470789
0.8889	High Similarity	NPC247563
0.8868	High Similarity	NPC308205
0.8868	High Similarity	NPC472672
0.8868	High Similarity	NPC322546
0.8855	High Similarity	NPC118086
0.881	High Similarity	NPC471632
0.8797	High Similarity	NPC125182
0.8797	High Similarity	NPC69647
0.8795	High Similarity	NPC472765
0.8795	High Similarity	NPC472766
0.8788	High Similarity	NPC472141
0.8788	High Similarity	NPC93172
0.8788	High Similarity	NPC97574
0.878	High Similarity	NPC472669
0.8765	High Similarity	NPC197137
0.8758	High Similarity	NPC296807
0.8758	High Similarity	NPC155939
0.8758	High Similarity	NPC141538
0.8743	High Similarity	NPC82602
0.8743	High Similarity	NPC472659
0.8735	High Similarity	NPC472764
0.8735	High Similarity	NPC100333
0.8727	High Similarity	NPC259943
0.869	High Similarity	NPC285227
0.8671	High Similarity	NPC255414
0.8667	High Similarity	NPC472139
0.8667	High Similarity	NPC471168
0.865	High Similarity	NPC470118
0.8634	High Similarity	NPC268905
0.8616	High Similarity	NPC471007
0.8614	High Similarity	NPC27541
0.8614	High Similarity	NPC126984
0.8614	High Similarity	NPC62692
0.8606	High Similarity	NPC207978
0.8606	High Similarity	NPC471167
0.8606	High Similarity	NPC5741
0.8606	High Similarity	NPC472668
0.8606	High Similarity	NPC471166
0.8606	High Similarity	NPC472767
0.8606	High Similarity	NPC211777
0.8588	High Similarity	NPC94763
0.858	High Similarity	NPC160818
0.858	High Similarity	NPC159232
0.858	High Similarity	NPC475641
0.858	High Similarity	NPC169299
0.858	High Similarity	NPC475237
0.8571	High Similarity	NPC471000
0.8571	High Similarity	NPC472652
0.8563	High Similarity	NPC214600
0.8562	High Similarity	NPC472654
0.8562	High Similarity	NPC470790
0.8562	High Similarity	NPC470791
0.8554	High Similarity	NPC472773
0.8554	High Similarity	NPC198047
0.8544	High Similarity	NPC5676
0.8537	High Similarity	NPC472777
0.8537	High Similarity	NPC469847
0.8537	High Similarity	NPC472776
0.8537	High Similarity	NPC472778
0.8528	High Similarity	NPC92979
0.8521	High Similarity	NPC472650
0.8519	High Similarity	NPC33938
0.8519	High Similarity	NPC470996
0.8512	High Similarity	NPC310572
0.8512	High Similarity	NPC472651
0.8509	High Similarity	NPC196846
0.8509	High Similarity	NPC470997
0.8494	Intermediate Similarity	NPC472771
0.8485	Intermediate Similarity	NPC472779
0.8485	Intermediate Similarity	NPC475967
0.8485	Intermediate Similarity	NPC84349
0.8485	Intermediate Similarity	NPC307383
0.848	Intermediate Similarity	NPC471437
0.848	Intermediate Similarity	NPC236004
0.8462	Intermediate Similarity	NPC242334
0.8457	Intermediate Similarity	NPC116717
0.8447	Intermediate Similarity	NPC234494
0.8447	Intermediate Similarity	NPC195325
0.8447	Intermediate Similarity	NPC471001
0.8443	Intermediate Similarity	NPC165218
0.8438	Intermediate Similarity	NPC216755
0.8438	Intermediate Similarity	NPC471174
0.843	Intermediate Similarity	NPC469633
0.8424	Intermediate Similarity	NPC194499
0.8424	Intermediate Similarity	NPC88007
0.8424	Intermediate Similarity	NPC299038
0.8421	Intermediate Similarity	NPC469848
0.8405	Intermediate Similarity	NPC84063
0.8405	Intermediate Similarity	NPC476939
0.8405	Intermediate Similarity	NPC476940
0.8402	Intermediate Similarity	NPC472774
0.8402	Intermediate Similarity	NPC472775
0.8402	Intermediate Similarity	NPC476224
0.8395	Intermediate Similarity	NPC156189
0.8393	Intermediate Similarity	NPC61967
0.8393	Intermediate Similarity	NPC470182
0.8383	Intermediate Similarity	NPC200782
0.8382	Intermediate Similarity	NPC478177
0.8373	Intermediate Similarity	NPC262872
0.8372	Intermediate Similarity	NPC477824
0.8372	Intermediate Similarity	NPC469576
0.8365	Intermediate Similarity	NPC251865
0.8364	Intermediate Similarity	NPC471169
0.8364	Intermediate Similarity	NPC204663
0.8364	Intermediate Similarity	NPC175964
0.8354	Intermediate Similarity	NPC121158
0.8353	Intermediate Similarity	NPC271235
0.8353	Intermediate Similarity	NPC327922
0.8344	Intermediate Similarity	NPC18135
0.8343	Intermediate Similarity	NPC149945
0.8333	Intermediate Similarity	NPC285567
0.8333	Intermediate Similarity	NPC283209
0.8313	Intermediate Similarity	NPC472772
0.8313	Intermediate Similarity	NPC45101
0.8313	Intermediate Similarity	NPC167142
0.8313	Intermediate Similarity	NPC195131
0.8313	Intermediate Similarity	NPC195954
0.8304	Intermediate Similarity	NPC470995
0.8303	Intermediate Similarity	NPC471175
0.8293	Intermediate Similarity	NPC469503
0.8293	Intermediate Similarity	NPC121615
0.8293	Intermediate Similarity	NPC294511
0.8276	Intermediate Similarity	NPC470181
0.8274	Intermediate Similarity	NPC68848
0.8272	Intermediate Similarity	NPC7388
0.8261	Intermediate Similarity	NPC470999
0.8249	Intermediate Similarity	NPC186746
0.8235	Intermediate Similarity	NPC478178
0.8235	Intermediate Similarity	NPC470875
0.8232	Intermediate Similarity	NPC291150
0.8228	Intermediate Similarity	NPC67003
0.8221	Intermediate Similarity	NPC470998
0.8218	Intermediate Similarity	NPC262386
0.8214	Intermediate Similarity	NPC472653
0.8204	Intermediate Similarity	NPC261597
0.8204	Intermediate Similarity	NPC36655
0.8193	Intermediate Similarity	NPC35000
0.8193	Intermediate Similarity	NPC44675
0.8193	Intermediate Similarity	NPC214541
0.8193	Intermediate Similarity	NPC476262
0.8187	Intermediate Similarity	NPC478179
0.8182	Intermediate Similarity	NPC476201
0.8182	Intermediate Similarity	NPC471002
0.8182	Intermediate Similarity	NPC147168
0.8176	Intermediate Similarity	NPC276551
0.8176	Intermediate Similarity	NPC469849
0.8171	Intermediate Similarity	NPC5180
0.8166	Intermediate Similarity	NPC69028
0.8166	Intermediate Similarity	NPC82851
0.8166	Intermediate Similarity	NPC329938
0.8166	Intermediate Similarity	NPC6326
0.8166	Intermediate Similarity	NPC79571
0.8166	Intermediate Similarity	NPC188649
0.816	Intermediate Similarity	NPC476941
0.816	Intermediate Similarity	NPC476942
0.8155	Intermediate Similarity	NPC474932
0.814	Intermediate Similarity	NPC160651
0.814	Intermediate Similarity	NPC471397
0.8133	Intermediate Similarity	NPC282445
0.8133	Intermediate Similarity	NPC30222
0.8129	Intermediate Similarity	NPC121995
0.8129	Intermediate Similarity	NPC120012
0.8118	Intermediate Similarity	NPC288602
0.8118	Intermediate Similarity	NPC469338
0.8118	Intermediate Similarity	NPC419
0.8118	Intermediate Similarity	NPC469846
0.8118	Intermediate Similarity	NPC134254
0.8118	Intermediate Similarity	NPC88841
0.8118	Intermediate Similarity	NPC302369
0.8118	Intermediate Similarity	NPC39986
0.8118	Intermediate Similarity	NPC292389
0.8118	Intermediate Similarity	NPC477405
0.8107	Intermediate Similarity	NPC191828
0.8107	Intermediate Similarity	NPC8389
0.8098	Intermediate Similarity	NPC476938
0.8098	Intermediate Similarity	NPC302987
0.8098	Intermediate Similarity	NPC221809
0.8098	Intermediate Similarity	NPC476937
0.8095	Intermediate Similarity	NPC304692
0.8095	Intermediate Similarity	NPC187149

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472673 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	908
0.2-0.3	2163
0.3-0.4	2662
0.4-0.5	1977
0.5-0.6	875
0.6-0.7	272
0.7-0.8	25
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
0.8303	Intermediate Similarity	NPD5760	Phase 2
0.8303	Intermediate Similarity	NPD5761	Phase 2
0.779	Intermediate Similarity	NPD8434	Phase 2
0.7709	Intermediate Similarity	NPD6765	Approved
0.7709	Intermediate Similarity	NPD6764	Approved
0.7541	Intermediate Similarity	NPD6785	Approved
0.7541	Intermediate Similarity	NPD6784	Approved
0.7446	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD6559	Discontinued
0.7418	Intermediate Similarity	NPD7685	Pre-registration
0.7401	Intermediate Similarity	NPD7199	Phase 2
0.7389	Intermediate Similarity	NPD7799	Discontinued
0.7365	Intermediate Similarity	NPD4628	Phase 3
0.7303	Intermediate Similarity	NPD8127	Discontinued
0.7222	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD4967	Phase 2
0.7175	Intermediate Similarity	NPD4966	Approved
0.7175	Intermediate Similarity	NPD4965	Approved
0.7151	Intermediate Similarity	NPD6273	Approved
0.7104	Intermediate Similarity	NPD3818	Discontinued
0.7104	Intermediate Similarity	NPD7228	Approved
0.7095	Intermediate Similarity	NPD6234	Discontinued
0.7059	Intermediate Similarity	NPD8313	Approved
0.7059	Intermediate Similarity	NPD8312	Approved
0.7039	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD37	Approved
0.6982	Remote Similarity	NPD5762	Approved
0.6982	Remote Similarity	NPD5763	Approved
0.6979	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6976	Remote Similarity	NPD8404	Phase 2
0.6973	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD8455	Phase 2
0.6966	Remote Similarity	NPD7819	Suspended
0.6952	Remote Similarity	NPD7240	Approved
0.6935	Remote Similarity	NPD7074	Phase 3
0.6932	Remote Similarity	NPD7458	Discontinued
0.6893	Remote Similarity	NPD6599	Discontinued
0.6893	Remote Similarity	NPD7028	Phase 2
0.6884	Remote Similarity	NPD7497	Discontinued
0.6882	Remote Similarity	NPD6005	Phase 3
0.6882	Remote Similarity	NPD7054	Approved
0.6882	Remote Similarity	NPD6002	Phase 3
0.6882	Remote Similarity	NPD5844	Phase 1
0.6882	Remote Similarity	NPD6004	Phase 3
0.6882	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD7236	Approved
0.6872	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6851	Remote Similarity	NPD7075	Discontinued
0.6845	Remote Similarity	NPD7472	Approved
0.6839	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD7808	Phase 3
0.6818	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.68	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7239	Suspended
0.6772	Remote Similarity	NPD7251	Discontinued
0.6737	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD7507	Approved
0.6722	Remote Similarity	NPD6801	Discontinued
0.672	Remote Similarity	NPD6797	Phase 2
0.6707	Remote Similarity	NPD7319	Approved
0.6702	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD6355	Discontinued
0.6667	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8407	Phase 2
0.665	Remote Similarity	NPD7999	Approved
0.6648	Remote Similarity	NPD3817	Phase 2
0.6648	Remote Similarity	NPD6799	Approved
0.6647	Remote Similarity	NPD6653	Approved
0.6634	Remote Similarity	NPD7680	Approved
0.6632	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.663	Remote Similarity	NPD919	Approved
0.6629	Remote Similarity	NPD920	Approved
0.6627	Remote Similarity	NPD4140	Approved
0.6615	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD4380	Phase 2
0.6609	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD8368	Discontinued
0.6596	Remote Similarity	NPD7473	Discontinued
0.6595	Remote Similarity	NPD5494	Approved
0.6593	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD5735	Approved
0.6571	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD4110	Phase 3
0.657	Remote Similarity	NPD2799	Discontinued
0.6557	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD7930	Approved
0.6552	Remote Similarity	NPD7435	Discontinued
0.6538	Remote Similarity	NPD1934	Approved
0.6524	Remote Similarity	NPD6232	Discontinued
0.6522	Remote Similarity	NPD3882	Suspended
0.6517	Remote Similarity	NPD2533	Approved
0.6517	Remote Similarity	NPD2534	Approved
0.6517	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD2532	Approved
0.6509	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD7411	Suspended
0.6473	Remote Similarity	NPD8151	Discontinued
0.6471	Remote Similarity	NPD8032	Phase 2
0.6467	Remote Similarity	NPD5402	Approved
0.6465	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6464	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6464	Remote Similarity	NPD3226	Approved
0.6455	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6455	Remote Similarity	NPD6166	Phase 2
0.645	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD5403	Approved
0.6442	Remote Similarity	NPD7874	Approved
0.6442	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD1551	Phase 2
0.6436	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD7057	Phase 3
0.6432	Remote Similarity	NPD7058	Phase 2
0.6432	Remote Similarity	NPD7768	Phase 2
0.6425	Remote Similarity	NPD5401	Approved
0.6424	Remote Similarity	NPD1608	Approved
0.642	Remote Similarity	NPD6674	Discontinued
0.6413	Remote Similarity	NPD1465	Phase 2
0.6411	Remote Similarity	NPD7783	Phase 2
0.6411	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD1653	Approved
0.6407	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD6779	Approved
0.6404	Remote Similarity	NPD6781	Approved
0.6404	Remote Similarity	NPD6778	Approved
0.6404	Remote Similarity	NPD6776	Approved
0.6404	Remote Similarity	NPD6780	Approved
0.6404	Remote Similarity	NPD6782	Approved
0.6404	Remote Similarity	NPD6777	Approved
0.64	Remote Similarity	NPD7266	Discontinued
0.6398	Remote Similarity	NPD3749	Approved
0.639	Remote Similarity	NPD7696	Phase 3
0.639	Remote Similarity	NPD7697	Approved
0.639	Remote Similarity	NPD7698	Approved
0.6387	Remote Similarity	NPD3751	Discontinued
0.6387	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD3750	Approved
0.6383	Remote Similarity	NPD1247	Approved
0.6379	Remote Similarity	NPD7033	Discontinued
0.6374	Remote Similarity	NPD6663	Approved
0.6369	Remote Similarity	NPD5647	Approved
0.6368	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD8319	Approved
0.6359	Remote Similarity	NPD7870	Phase 2
0.6359	Remote Similarity	NPD7871	Phase 2
0.6359	Remote Similarity	NPD8320	Phase 1
0.6349	Remote Similarity	NPD7229	Phase 3
0.6349	Remote Similarity	NPD3787	Discontinued
0.6349	Remote Similarity	NPD7315	Approved
0.6346	Remote Similarity	NPD7701	Phase 2
0.6345	Remote Similarity	NPD8150	Discontinued
0.6343	Remote Similarity	NPD6100	Approved
0.6343	Remote Similarity	NPD6099	Approved
0.6343	Remote Similarity	NPD2796	Approved
0.6337	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD7801	Approved
0.6328	Remote Similarity	NPD1243	Approved
0.6327	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD2801	Approved
0.6322	Remote Similarity	NPD7097	Phase 1
0.6316	Remote Similarity	NPD3926	Phase 2
0.631	Remote Similarity	NPD6362	Approved
0.6307	Remote Similarity	NPD2346	Discontinued
0.6307	Remote Similarity	NPD1471	Phase 3
0.6298	Remote Similarity	NPD7583	Approved
0.6298	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD6959	Discontinued
0.6294	Remote Similarity	NPD6832	Phase 2
0.6292	Remote Similarity	NPD7003	Approved
0.6292	Remote Similarity	NPD8166	Discontinued
0.6286	Remote Similarity	NPD3748	Approved
0.6281	Remote Similarity	NPD8435	Approved
0.6281	Remote Similarity	NPD8361	Approved
0.6281	Remote Similarity	NPD8360	Approved
0.628	Remote Similarity	NPD7503	Approved
0.6271	Remote Similarity	NPD1549	Phase 2
0.6268	Remote Similarity	NPD7585	Approved
0.6264	Remote Similarity	NPD6353	Approved
0.6263	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD6823	Phase 2
0.6258	Remote Similarity	NPD7516	Approved
0.6257	Remote Similarity	NPD6190	Approved
0.625	Remote Similarity	NPD7736	Approved
0.625	Remote Similarity	NPD2438	Suspended
0.625	Remote Similarity	NPD2935	Discontinued
0.6242	Remote Similarity	NPD17	Approved
0.6236	Remote Similarity	NPD2800	Approved
0.6235	Remote Similarity	NPD5736	Approved
0.6225	Remote Similarity	NPD7700	Phase 2
0.6225	Remote Similarity	NPD7699	Phase 2
0.6221	Remote Similarity	NPD6798	Discontinued

Structure

NPC472673 OpenBabel07101718322D 43 48 0 0 1 0 0 0 0 0999 V2000 2.2349 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 2.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 2.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.4130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9296 2.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 0.0571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1471 -0.8599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6069 -0.5144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0822 0.6178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2349 -0.8499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0535 -1.7869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7806 -0.1538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6604 1.2725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3875 0.6178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0238 0.7952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3875 -2.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 1.1070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3875 -0.3607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7769 2.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -1.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 -2.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 2.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -1.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -1.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 8 38 1 0 0 0 0 9 17 2 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 13 26 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 20 2 0 0 0 0 15 39 1 0 0 0 0 16 32 1 0 0 0 0 16 40 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 35 2 0 0 0 0 19 41 1 0 0 0 0 21 20 1 1 0 0 0 22 12 1 1 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 23 33 1 1 0 0 0 23 34 1 0 0 0 0 24 32 1 6 0 0 0 24 41 1 0 0 0 0 25 33 1 6 0 0 0 25 43 1 0 0 0 0 26 38 1 0 0 0 0 26 42 1 0 0 0 0 27 34 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 6 0 0 0 29 32 1 1 0 0 0 29 33 1 0 0 0 0 30 34 1 6 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 31 43 1 0 0 0 0 32 5 1 1 0 0 0 33 6 1 1 0 0 0 34 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3581418
ZINC

Physicochemical Properties

Molecular Weight:	600.33
ALogP:	0.398
MLogP:	4.21
XLogP:	4.545
# Rotatable Bonds:	16
Polar Surface Area:	113.66
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	43

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