NPASS Natural Product

Natural Product: NPC471970

Natural Product ID:	NPC471970
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C39H54O8
Standard InCHIKey:	CUGYULTVVPEDBO-VZXWCEDBSA-N
Standard InCHI:	InChI=1S/C39H54O8/c1-22(2)12-13-26(24(5)6)20-38-21-27(19-30(42)37(9,10)47-11)36(7,8)39(35(38)46,17-16-23(3)4)34(45)31(33(38)44)32(43)25-14-15-28(40)29(41)18-25/h12,14-16,18,26-27,30,40-42,44H,5,13,17,19-21H2,1-4,6-11H3/t26?,27-,30+,38-,39+/m1/s1
Canonical SMILES:	COC([C@H](C[C@@H]1C[C@]2(CC(C(=C)C)CC=C(C)C)C(=C(C(=O)[C@](C1(C)C)(C2=O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)O)O)(C)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
NPO32711	garcinia esculenta	Species	Clusiaceae	Eukaryota	Twigs			PMID[24960143]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	10000	nM	10.1016/j.cropro.2012.04.001
NPT2	Others	Unspecified		IC50	>	10000	nM	18061460
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	10000	nM	18163588
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	24900	nM	DrugMatrix in vitro pharmacology data
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	22037378

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 NPC471970 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	248
0.1-0.2	1034
0.2-0.3	1823
0.3-0.4	3843
0.4-0.5	7161
0.5-0.6	6321
0.6-0.7	6700
0.7-0.8	3630
0.8-0.85	84
0.85-0.9	3
0.9-0.95	35
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9856	High Similarity	NPC469854
0.9856	High Similarity	NPC469856
0.9712	High Similarity	NPC30846
0.9712	High Similarity	NPC469855
0.9712	High Similarity	NPC471971
0.9712	High Similarity	NPC471972
0.958	High Similarity	NPC132810
0.9496	High Similarity	NPC294330
0.9441	High Similarity	NPC273798
0.9424	High Similarity	NPC91887
0.9424	High Similarity	NPC5014
0.9424	High Similarity	NPC157284
0.9424	High Similarity	NPC149773
0.9424	High Similarity	NPC114333
0.9424	High Similarity	NPC297797
0.9424	High Similarity	NPC245760
0.9424	High Similarity	NPC42384
0.9424	High Similarity	NPC289358
0.9424	High Similarity	NPC51531
0.9424	High Similarity	NPC28592
0.9424	High Similarity	NPC473479
0.9424	High Similarity	NPC473779
0.9424	High Similarity	NPC23667
0.9424	High Similarity	NPC477849
0.9424	High Similarity	NPC165191
0.9424	High Similarity	NPC50615
0.9424	High Similarity	NPC469857
0.9424	High Similarity	NPC46242
0.931	High Similarity	NPC46549
0.931	High Similarity	NPC264229
0.9301	High Similarity	NPC8493
0.9301	High Similarity	NPC469375
0.9301	High Similarity	NPC145301
0.9301	High Similarity	NPC144247
0.9301	High Similarity	NPC294679
0.9291	High Similarity	NPC473527
0.9281	High Similarity	NPC7464
0.9116	High Similarity	NPC237441
0.9014	High Similarity	NPC469680
0.9014	High Similarity	NPC471974
0.9014	High Similarity	NPC469681
0.9	High Similarity	NPC305710
0.8777	High Similarity	NPC25736
0.8553	High Similarity	NPC48949
0.8552	High Similarity	NPC118366
0.8403	Intermediate Similarity	NPC138472
0.8403	Intermediate Similarity	NPC474715
0.8403	Intermediate Similarity	NPC4170
0.8397	Intermediate Similarity	NPC471968
0.8389	Intermediate Similarity	NPC248068
0.8378	Intermediate Similarity	NPC471853
0.8378	Intermediate Similarity	NPC470035
0.8344	Intermediate Similarity	NPC470038
0.8333	Intermediate Similarity	NPC199936
0.8299	Intermediate Similarity	NPC475957
0.8299	Intermediate Similarity	NPC471152
0.8299	Intermediate Similarity	NPC277559
0.8276	Intermediate Similarity	NPC111845
0.8267	Intermediate Similarity	NPC192597
0.8267	Intermediate Similarity	NPC169214
0.8267	Intermediate Similarity	NPC184935
0.8267	Intermediate Similarity	NPC229218
0.8267	Intermediate Similarity	NPC141817
0.8267	Intermediate Similarity	NPC176030
0.8255	Intermediate Similarity	NPC476534
0.8243	Intermediate Similarity	NPC230811
0.8235	Intermediate Similarity	NPC52692
0.8224	Intermediate Similarity	NPC258856
0.8219	Intermediate Similarity	NPC202225
0.8212	Intermediate Similarity	NPC224884
0.8212	Intermediate Similarity	NPC239608
0.8212	Intermediate Similarity	NPC46161
0.8212	Intermediate Similarity	NPC209085
0.8194	Intermediate Similarity	NPC117609
0.8194	Intermediate Similarity	NPC470037
0.8182	Intermediate Similarity	NPC471969
0.8182	Intermediate Similarity	NPC234175
0.8176	Intermediate Similarity	NPC49911
0.8171	Intermediate Similarity	NPC472803
0.817	Intermediate Similarity	NPC143685
0.8163	Intermediate Similarity	NPC153088
0.8163	Intermediate Similarity	NPC43353
0.8158	Intermediate Similarity	NPC53520
0.8158	Intermediate Similarity	NPC79627
0.8151	Intermediate Similarity	NPC294226
0.8146	Intermediate Similarity	NPC477873
0.8146	Intermediate Similarity	NPC469447
0.8143	Intermediate Similarity	NPC86900
0.8129	Intermediate Similarity	NPC474310
0.8112	Intermediate Similarity	NPC316553
0.811	Intermediate Similarity	NPC476017
0.8105	Intermediate Similarity	NPC75295
0.8101	Intermediate Similarity	NPC472807
0.8092	Intermediate Similarity	NPC25491
0.8086	Intermediate Similarity	NPC100420
0.8079	Intermediate Similarity	NPC472904
0.8079	Intermediate Similarity	NPC472410
0.8077	Intermediate Similarity	NPC475311
0.8077	Intermediate Similarity	NPC473680
0.8077	Intermediate Similarity	NPC475454
0.8077	Intermediate Similarity	NPC473579
0.8075	Intermediate Similarity	NPC266365
0.8061	Intermediate Similarity	NPC475058
0.8054	Intermediate Similarity	NPC264022
0.8052	Intermediate Similarity	NPC470330
0.8042	Intermediate Similarity	NPC71610
0.8041	Intermediate Similarity	NPC258502
0.8039	Intermediate Similarity	NPC309169
0.8039	Intermediate Similarity	NPC196941
0.8038	Intermediate Similarity	NPC62051
0.8027	Intermediate Similarity	NPC477139
0.8027	Intermediate Similarity	NPC327410
0.8027	Intermediate Similarity	NPC78307
0.8025	Intermediate Similarity	NPC144283
0.8014	Intermediate Similarity	NPC471851
0.8014	Intermediate Similarity	NPC139171
0.8013	Intermediate Similarity	NPC327962
0.8013	Intermediate Similarity	NPC280753
0.8013	Intermediate Similarity	NPC78987
0.8013	Intermediate Similarity	NPC27518
0.8013	Intermediate Similarity	NPC304110
0.8013	Intermediate Similarity	NPC82336
0.8013	Intermediate Similarity	NPC44378
0.8	Intermediate Similarity	NPC61398
0.8	Intermediate Similarity	NPC476821
0.8	Intermediate Similarity	NPC262819
0.8	Intermediate Similarity	NPC10842
0.8	Intermediate Similarity	NPC416
0.8	Intermediate Similarity	NPC98305
0.7987	Intermediate Similarity	NPC160777
0.7987	Intermediate Similarity	NPC474311
0.7987	Intermediate Similarity	NPC314257
0.7987	Intermediate Similarity	NPC73416
0.7986	Intermediate Similarity	NPC72667
0.7975	Intermediate Similarity	NPC164912
0.7973	Intermediate Similarity	NPC204582
0.7972	Intermediate Similarity	NPC328997
0.7972	Intermediate Similarity	NPC294050
0.7963	Intermediate Similarity	NPC477627
0.7962	Intermediate Similarity	NPC118033
0.7961	Intermediate Similarity	NPC84273
0.7959	Intermediate Similarity	NPC50763
0.795	Intermediate Similarity	NPC314795
0.7949	Intermediate Similarity	NPC474903
0.7949	Intermediate Similarity	NPC94781
0.7947	Intermediate Similarity	NPC472903
0.7947	Intermediate Similarity	NPC474784
0.7945	Intermediate Similarity	NPC108129
0.7939	Intermediate Similarity	NPC478059
0.7939	Intermediate Similarity	NPC471975
0.7939	Intermediate Similarity	NPC478060
0.7939	Intermediate Similarity	NPC470377
0.7939	Intermediate Similarity	NPC470374
0.7935	Intermediate Similarity	NPC136878
0.7935	Intermediate Similarity	NPC285122
0.7929	Intermediate Similarity	NPC34634
0.7929	Intermediate Similarity	NPC265454
0.7929	Intermediate Similarity	NPC469418
0.7925	Intermediate Similarity	NPC472211
0.7922	Intermediate Similarity	NPC29932
0.7919	Intermediate Similarity	NPC72918
0.7917	Intermediate Similarity	NPC254492
0.7917	Intermediate Similarity	NPC15837
0.7911	Intermediate Similarity	NPC227485
0.7911	Intermediate Similarity	NPC473773
0.7911	Intermediate Similarity	NPC118427
0.7911	Intermediate Similarity	NPC221249
0.7911	Intermediate Similarity	NPC124842
0.7911	Intermediate Similarity	NPC475579
0.7908	Intermediate Similarity	NPC477209
0.7908	Intermediate Similarity	NPC291078
0.7908	Intermediate Similarity	NPC11314
0.7905	Intermediate Similarity	NPC18982
0.7905	Intermediate Similarity	NPC475457
0.7905	Intermediate Similarity	NPC475346
0.7905	Intermediate Similarity	NPC471749
0.7905	Intermediate Similarity	NPC475627
0.7898	Intermediate Similarity	NPC472939
0.7898	Intermediate Similarity	NPC478219
0.7892	Intermediate Similarity	NPC202428
0.7892	Intermediate Similarity	NPC266545
0.7891	Intermediate Similarity	NPC291001
0.7881	Intermediate Similarity	NPC182249
0.7881	Intermediate Similarity	NPC206207
0.7879	Intermediate Similarity	NPC263212
0.7879	Intermediate Similarity	NPC469419
0.7879	Intermediate Similarity	NPC200726
0.7877	Intermediate Similarity	NPC171460
0.7877	Intermediate Similarity	NPC474546
0.7871	Intermediate Similarity	NPC66894
0.7871	Intermediate Similarity	NPC225351
0.7871	Intermediate Similarity	NPC8102
0.7871	Intermediate Similarity	NPC170055
0.7867	Intermediate Similarity	NPC470733
0.7867	Intermediate Similarity	NPC315275
0.7862	Intermediate Similarity	NPC84672
0.7862	Intermediate Similarity	NPC78364
0.7862	Intermediate Similarity	NPC470340
0.7862	Intermediate Similarity	NPC180944
0.7862	Intermediate Similarity	NPC69424

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471970 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	268
0.1-0.2	864
0.2-0.3	1416
0.3-0.4	2615
0.4-0.5	2179
0.5-0.6	1280
0.6-0.7	479
0.7-0.8	59
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.82	Intermediate Similarity	NPD8166	Discontinued
0.7643	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD943	Approved
0.7552	Intermediate Similarity	NPD2932	Approved
0.7452	Intermediate Similarity	NPD6190	Approved
0.7431	Intermediate Similarity	NPD3019	Approved
0.7429	Intermediate Similarity	NPD8434	Phase 2
0.7389	Intermediate Similarity	NPD4628	Phase 3
0.7383	Intermediate Similarity	NPD9494	Approved
0.7378	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1470	Approved
0.7353	Intermediate Similarity	NPD7473	Discontinued
0.7345	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD8150	Discontinued
0.7317	Intermediate Similarity	NPD1934	Approved
0.7303	Intermediate Similarity	NPD6663	Approved
0.7296	Intermediate Similarity	NPD3300	Phase 2
0.729	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD5736	Approved
0.7239	Intermediate Similarity	NPD7458	Discontinued
0.723	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD1201	Approved
0.7209	Intermediate Similarity	NPD3818	Discontinued
0.7195	Intermediate Similarity	NPD4380	Phase 2
0.7193	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD6166	Phase 2
0.7193	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD3882	Suspended
0.7179	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6232	Discontinued
0.7169	Intermediate Similarity	NPD2801	Approved
0.7162	Intermediate Similarity	NPD3972	Approved
0.7153	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7685	Pre-registration
0.7143	Intermediate Similarity	NPD3022	Approved
0.7143	Intermediate Similarity	NPD3620	Phase 2
0.7143	Intermediate Similarity	NPD3021	Approved
0.7143	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7074	Phase 3
0.7123	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD8127	Discontinued
0.7097	Intermediate Similarity	NPD230	Phase 1
0.7095	Intermediate Similarity	NPD3092	Approved
0.7091	Intermediate Similarity	NPD7028	Phase 2
0.7083	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD7054	Approved
0.7066	Intermediate Similarity	NPD7819	Suspended
0.7055	Intermediate Similarity	NPD6273	Approved
0.7055	Intermediate Similarity	NPD3091	Approved
0.7041	Intermediate Similarity	NPD7075	Discontinued
0.7037	Intermediate Similarity	NPD7390	Discontinued
0.7029	Intermediate Similarity	NPD7472	Approved
0.7027	Intermediate Similarity	NPD3023	Approved
0.7027	Intermediate Similarity	NPD3026	Approved
0.702	Intermediate Similarity	NPD3094	Phase 2
0.7007	Intermediate Similarity	NPD3025	Approved
0.7007	Intermediate Similarity	NPD3024	Approved
0.6981	Remote Similarity	NPD7266	Discontinued
0.6978	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD7236	Approved
0.6972	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD5494	Approved
0.6949	Remote Similarity	NPD7251	Discontinued
0.6933	Remote Similarity	NPD1511	Approved
0.6933	Remote Similarity	NPD9269	Phase 2
0.6928	Remote Similarity	NPD3455	Phase 2
0.6928	Remote Similarity	NPD3226	Approved
0.6918	Remote Similarity	NPD5406	Approved
0.6918	Remote Similarity	NPD5408	Approved
0.6918	Remote Similarity	NPD5405	Approved
0.6918	Remote Similarity	NPD2935	Discontinued
0.6918	Remote Similarity	NPD5404	Approved
0.6914	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.691	Remote Similarity	NPD5034	Approved
0.691	Remote Similarity	NPD7808	Phase 3
0.691	Remote Similarity	NPD5028	Approved
0.691	Remote Similarity	NPD5026	Approved
0.691	Remote Similarity	NPD4955	Approved
0.691	Remote Similarity	NPD4954	Approved
0.691	Remote Similarity	NPD36	Approved
0.6903	Remote Similarity	NPD3764	Approved
0.6897	Remote Similarity	NPD2629	Approved
0.6894	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD6797	Phase 2
0.6893	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD2344	Approved
0.6875	Remote Similarity	NPD5844	Phase 1
0.6872	Remote Similarity	NPD8313	Approved
0.6872	Remote Similarity	NPD5035	Approved
0.6872	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD8312	Approved
0.6867	Remote Similarity	NPD7239	Suspended
0.6864	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD2799	Discontinued
0.6855	Remote Similarity	NPD1510	Phase 2
0.6854	Remote Similarity	NPD5030	Phase 2
0.6854	Remote Similarity	NPD8368	Discontinued
0.6852	Remote Similarity	NPD7003	Approved
0.6852	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD4110	Phase 3
0.6848	Remote Similarity	NPD1512	Approved
0.6846	Remote Similarity	NPD3095	Discontinued
0.6846	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6651	Approved
0.6824	Remote Similarity	NPD3817	Phase 2
0.6816	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD37	Approved
0.6805	Remote Similarity	NPD6801	Discontinued
0.6802	Remote Similarity	NPD6234	Discontinued
0.6786	Remote Similarity	NPD6599	Discontinued
0.678	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.677	Remote Similarity	NPD2346	Discontinued
0.677	Remote Similarity	NPD1471	Phase 3
0.6765	Remote Similarity	NPD5761	Phase 2
0.6765	Remote Similarity	NPD5760	Phase 2
0.6758	Remote Similarity	NPD5037	Approved
0.6758	Remote Similarity	NPD5038	Approved
0.6757	Remote Similarity	NPD5536	Phase 2
0.6753	Remote Similarity	NPD2798	Approved
0.6746	Remote Similarity	NPD7411	Suspended
0.674	Remote Similarity	NPD8407	Phase 2
0.6732	Remote Similarity	NPD1876	Approved
0.6731	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.673	Remote Similarity	NPD1607	Approved
0.6728	Remote Similarity	NPD1549	Phase 2
0.6727	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD6959	Discontinued
0.6723	Remote Similarity	NPD7228	Approved
0.6723	Remote Similarity	NPD7799	Discontinued
0.672	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD9545	Approved
0.6709	Remote Similarity	NPD1240	Approved
0.6708	Remote Similarity	NPD6100	Approved
0.6708	Remote Similarity	NPD6099	Approved
0.6707	Remote Similarity	NPD2309	Approved
0.6707	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD5036	Approved
0.6702	Remote Similarity	NPD7700	Phase 2
0.6702	Remote Similarity	NPD7699	Phase 2
0.6688	Remote Similarity	NPD1164	Approved
0.6687	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD4965	Approved
0.6686	Remote Similarity	NPD4966	Approved
0.6686	Remote Similarity	NPD4967	Phase 2
0.6685	Remote Similarity	NPD8360	Approved
0.6685	Remote Similarity	NPD8361	Approved
0.6667	Remote Similarity	NPD8319	Approved
0.6667	Remote Similarity	NPD9268	Approved
0.6667	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1465	Phase 2
0.6667	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6559	Discontinued
0.6667	Remote Similarity	NPD8320	Phase 1
0.6667	Remote Similarity	NPD5951	Approved
0.6647	Remote Similarity	NPD6873	Phase 2
0.6646	Remote Similarity	NPD8032	Phase 2
0.6646	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD6535	Approved
0.6631	Remote Similarity	NPD6534	Approved
0.6628	Remote Similarity	NPD5978	Approved
0.6628	Remote Similarity	NPD5977	Approved
0.6627	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD7095	Approved
0.6624	Remote Similarity	NPD3027	Phase 3
0.6623	Remote Similarity	NPD1283	Approved
0.6623	Remote Similarity	NPD4059	Approved
0.6605	Remote Similarity	NPD2796	Approved
0.6605	Remote Similarity	NPD2438	Suspended
0.6604	Remote Similarity	NPD825	Approved
0.6604	Remote Similarity	NPD826	Approved
0.6595	Remote Similarity	NPD8435	Approved
0.6587	Remote Similarity	NPD2533	Approved
0.6587	Remote Similarity	NPD2534	Approved
0.6587	Remote Similarity	NPD2532	Approved
0.6585	Remote Similarity	NPD2800	Approved
0.6575	Remote Similarity	NPD5031	Approved
0.6575	Remote Similarity	NPD6765	Approved
0.6575	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD5029	Approved
0.6575	Remote Similarity	NPD6764	Approved
0.6575	Remote Similarity	NPD5027	Approved
0.6562	Remote Similarity	NPD6355	Discontinued
0.6562	Remote Similarity	NPD5735	Approved
0.6562	Remote Similarity	NPD447	Suspended
0.6558	Remote Similarity	NPD1755	Approved
0.6556	Remote Similarity	NPD4956	Approved
0.6556	Remote Similarity	NPD1651	Approved
0.6554	Remote Similarity	NPD3926	Phase 2
0.6549	Remote Similarity	NPD1237	Approved
0.6545	Remote Similarity	NPD6782	Approved
0.6545	Remote Similarity	NPD6780	Approved
0.6545	Remote Similarity	NPD6777	Approved

Structure

NPC471970 OpenBabel07101719252D 47 49 0 0 1 0 0 0 0 0999 V2000 1.6689 5.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 2.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 4.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 -3.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -3.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 3.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 2.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 4.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 3.1084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6968 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7390 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -1.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3455 0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 -0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.4694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5874 1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 2.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -2.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 -1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 -1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 2 0 0 0 0 6 24 1 0 0 0 0 7 36 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 37 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 25 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 38 1 0 0 0 0 24 26 1 0 0 0 0 25 32 1 0 0 0 0 27 19 1 6 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 37 1 0 0 0 0 30 42 1 6 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 43 2 0 0 0 0 33 38 1 0 0 0 0 33 44 1 0 0 0 0 34 39 1 0 0 0 0 34 45 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 46 2 0 0 0 0 36 39 1 0 0 0 0 37 47 1 0 0 0 0 38 20 1 6 0 0 0 39 17 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3314597
ZINC

Physicochemical Properties

Molecular Weight:	650.38
ALogP:	3.139
MLogP:	4.87
XLogP:	7.81
# Rotatable Bonds:	27
Polar Surface Area:	141.36
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	47

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