NPASS Natural Product

Natural Product: NPC469375

Natural Product ID:	NPC469375
Common Name:	n.a.
IUPAC Name:
Synonyms:	30-Epicambogin
Molecular Formula:	C38H50O6
Standard InCHIKey:	KXTNVBQRLRYVCO-CWQBQQQGSA-N
Standard InCHI:	InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37+,38-/m1/s1
Canonical SMILES:	CC(=CC[C@@]12C(=O)C(=C3[C@@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)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
NPO25472	Garcinia cowa	Species	Clusiaceae	Eukaryota	Twigs			PMID[20058933]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	5100	nM	16562826

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 NPC469375 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	262
0.1-0.2	1231
0.2-0.3	1809
0.3-0.4	4486
0.4-0.5	7705
0.5-0.6	5074
0.6-0.7	6850
0.7-0.8	3361
0.8-0.85	61
0.85-0.9	6
0.9-0.95	18
0.95-1	26

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC144247
1.0	High Similarity	NPC294679
1.0	High Similarity	NPC8493
1.0	High Similarity	NPC145301
0.9635	High Similarity	NPC294330
0.9577	High Similarity	NPC46549
0.9577	High Similarity	NPC264229
0.9562	High Similarity	NPC477849
0.9562	High Similarity	NPC42384
0.9562	High Similarity	NPC23667
0.9562	High Similarity	NPC46242
0.9562	High Similarity	NPC165191
0.9562	High Similarity	NPC149773
0.9562	High Similarity	NPC157284
0.9562	High Similarity	NPC297797
0.9562	High Similarity	NPC51531
0.9562	High Similarity	NPC28592
0.9562	High Similarity	NPC289358
0.9562	High Similarity	NPC114333
0.9562	High Similarity	NPC5014
0.9562	High Similarity	NPC50615
0.9562	High Similarity	NPC473779
0.9562	High Similarity	NPC245760
0.9562	High Similarity	NPC469857
0.9562	High Similarity	NPC473479
0.9562	High Similarity	NPC91887
0.9441	High Similarity	NPC132810
0.9424	High Similarity	NPC473527
0.9416	High Similarity	NPC7464
0.9384	High Similarity	NPC305710
0.9301	High Similarity	NPC471970
0.9301	High Similarity	NPC273798
0.9296	High Similarity	NPC469854
0.9296	High Similarity	NPC469856
0.9291	High Similarity	NPC469855
0.9291	High Similarity	NPC30846
0.9291	High Similarity	NPC471971
0.9291	High Similarity	NPC471972
0.9281	High Similarity	NPC469680
0.9281	High Similarity	NPC469681
0.9281	High Similarity	NPC471974
0.911	High Similarity	NPC237441
0.9071	High Similarity	NPC118366
0.9	High Similarity	NPC471968
0.8905	High Similarity	NPC25736
0.8667	High Similarity	NPC48949
0.8542	High Similarity	NPC277559
0.8521	High Similarity	NPC474715
0.8521	High Similarity	NPC4170
0.8521	High Similarity	NPC138472
0.8493	Intermediate Similarity	NPC470035
0.8456	Intermediate Similarity	NPC470038
0.8414	Intermediate Similarity	NPC49911
0.8414	Intermediate Similarity	NPC471152
0.8403	Intermediate Similarity	NPC43353
0.8392	Intermediate Similarity	NPC111845
0.8378	Intermediate Similarity	NPC184935
0.8375	Intermediate Similarity	NPC478059
0.8375	Intermediate Similarity	NPC478060
0.8375	Intermediate Similarity	NPC470377
0.8375	Intermediate Similarity	NPC471975
0.8375	Intermediate Similarity	NPC470374
0.8356	Intermediate Similarity	NPC230811
0.8322	Intermediate Similarity	NPC199936
0.831	Intermediate Similarity	NPC117609
0.8298	Intermediate Similarity	NPC234175
0.8276	Intermediate Similarity	NPC153088
0.8264	Intermediate Similarity	NPC294226
0.8255	Intermediate Similarity	NPC141817
0.8255	Intermediate Similarity	NPC176030
0.8255	Intermediate Similarity	NPC192597
0.8255	Intermediate Similarity	NPC229218
0.8255	Intermediate Similarity	NPC169214
0.8224	Intermediate Similarity	NPC10842
0.8224	Intermediate Similarity	NPC52692
0.8212	Intermediate Similarity	NPC258856
0.82	Intermediate Similarity	NPC209085
0.82	Intermediate Similarity	NPC224884
0.8182	Intermediate Similarity	NPC470037
0.8171	Intermediate Similarity	NPC471969
0.8163	Intermediate Similarity	NPC264022
0.8151	Intermediate Similarity	NPC258502
0.8133	Intermediate Similarity	NPC469447
0.8133	Intermediate Similarity	NPC477873
0.8129	Intermediate Similarity	NPC144283
0.8121	Intermediate Similarity	NPC476534
0.8121	Intermediate Similarity	NPC471853
0.8112	Intermediate Similarity	NPC470747
0.8108	Intermediate Similarity	NPC416
0.8108	Intermediate Similarity	NPC61398
0.8099	Intermediate Similarity	NPC72667
0.8095	Intermediate Similarity	NPC474311
0.8092	Intermediate Similarity	NPC75295
0.8067	Intermediate Similarity	NPC472904
0.8067	Intermediate Similarity	NPC472410
0.8063	Intermediate Similarity	NPC472906
0.8056	Intermediate Similarity	NPC108129
0.8054	Intermediate Similarity	NPC472903
0.8028	Intermediate Similarity	NPC254492
0.8028	Intermediate Similarity	NPC15837
0.8027	Intermediate Similarity	NPC80035
0.8027	Intermediate Similarity	NPC72918
0.8026	Intermediate Similarity	NPC196941
0.8026	Intermediate Similarity	NPC53520
0.8026	Intermediate Similarity	NPC309169
0.8014	Intermediate Similarity	NPC53896
0.8014	Intermediate Similarity	NPC327410
0.8013	Intermediate Similarity	NPC248068
0.8013	Intermediate Similarity	NPC291078
0.8	Intermediate Similarity	NPC474310
0.8	Intermediate Similarity	NPC139171
0.7987	Intermediate Similarity	NPC476821
0.7987	Intermediate Similarity	NPC13715
0.7986	Intermediate Similarity	NPC171460
0.7974	Intermediate Similarity	NPC160777
0.7974	Intermediate Similarity	NPC73416
0.7973	Intermediate Similarity	NPC470733
0.7973	Intermediate Similarity	NPC193358
0.7972	Intermediate Similarity	NPC78364
0.7972	Intermediate Similarity	NPC69424
0.7972	Intermediate Similarity	NPC324209
0.7972	Intermediate Similarity	NPC176130
0.7972	Intermediate Similarity	NPC316553
0.7972	Intermediate Similarity	NPC84672
0.7961	Intermediate Similarity	NPC239608
0.7961	Intermediate Similarity	NPC46161
0.7959	Intermediate Similarity	NPC202225
0.7959	Intermediate Similarity	NPC50924
0.7956	Intermediate Similarity	NPC150919
0.7956	Intermediate Similarity	NPC268930
0.795	Intermediate Similarity	NPC234644
0.7947	Intermediate Similarity	NPC84273
0.7939	Intermediate Similarity	NPC472803
0.7937	Intermediate Similarity	NPC197856
0.7922	Intermediate Similarity	NPC143685
0.7919	Intermediate Similarity	NPC475957
0.7919	Intermediate Similarity	NPC147418
0.7919	Intermediate Similarity	NPC290030
0.7917	Intermediate Similarity	NPC96024
0.7908	Intermediate Similarity	NPC79627
0.7901	Intermediate Similarity	NPC206605
0.7898	Intermediate Similarity	NPC221249
0.7898	Intermediate Similarity	NPC35
0.7898	Intermediate Similarity	NPC124842
0.7895	Intermediate Similarity	NPC11314
0.7891	Intermediate Similarity	NPC477139
0.7891	Intermediate Similarity	NPC171968
0.7888	Intermediate Similarity	NPC185617
0.7888	Intermediate Similarity	NPC476280
0.7888	Intermediate Similarity	NPC188433
0.7887	Intermediate Similarity	NPC199273
0.7887	Intermediate Similarity	NPC15127
0.7881	Intermediate Similarity	NPC203063
0.7881	Intermediate Similarity	NPC290664
0.7877	Intermediate Similarity	NPC18798
0.7877	Intermediate Similarity	NPC244699
0.7875	Intermediate Similarity	NPC304008
0.7875	Intermediate Similarity	NPC187745
0.7875	Intermediate Similarity	NPC161960
0.7872	Intermediate Similarity	NPC91478
0.7867	Intermediate Similarity	NPC87723
0.7867	Intermediate Similarity	NPC475757
0.7867	Intermediate Similarity	NPC474640
0.7866	Intermediate Similarity	NPC476056
0.7866	Intermediate Similarity	NPC263212
0.7862	Intermediate Similarity	NPC303910
0.7862	Intermediate Similarity	NPC472807
0.7862	Intermediate Similarity	NPC117899
0.7862	Intermediate Similarity	NPC276238
0.7857	Intermediate Similarity	NPC66894
0.7857	Intermediate Similarity	NPC236520
0.7857	Intermediate Similarity	NPC225351
0.7857	Intermediate Similarity	NPC294361
0.7857	Intermediate Similarity	NPC8102
0.7853	Intermediate Similarity	NPC100420
0.7853	Intermediate Similarity	NPC12461
0.7852	Intermediate Similarity	NPC65005
0.7852	Intermediate Similarity	NPC264112
0.7852	Intermediate Similarity	NPC194764
0.7848	Intermediate Similarity	NPC164912
0.7847	Intermediate Similarity	NPC471530
0.7843	Intermediate Similarity	NPC25491
0.784	Intermediate Similarity	NPC57715
0.784	Intermediate Similarity	NPC472275
0.784	Intermediate Similarity	NPC266365
0.7834	Intermediate Similarity	NPC295977
0.7834	Intermediate Similarity	NPC58310
0.7834	Intermediate Similarity	NPC475311
0.7834	Intermediate Similarity	NPC473579
0.7834	Intermediate Similarity	NPC118033
0.7834	Intermediate Similarity	NPC473680
0.7834	Intermediate Similarity	NPC475454
0.7832	Intermediate Similarity	NPC328997
0.7832	Intermediate Similarity	NPC294050
0.7829	Intermediate Similarity	NPC91546
0.7826	Intermediate Similarity	NPC46736
0.7826	Intermediate Similarity	NPC235448
0.7826	Intermediate Similarity	NPC185258
0.7826	Intermediate Similarity	NPC172770
0.7821	Intermediate Similarity	NPC94781

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469375 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	296
0.1-0.2	946
0.2-0.3	1288
0.3-0.4	2595
0.4-0.5	2252
0.5-0.6	1218
0.6-0.7	495
0.7-0.8	70
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
0.8311	Intermediate Similarity	NPD8166	Discontinued
0.7703	Intermediate Similarity	NPD943	Approved
0.766	Intermediate Similarity	NPD2932	Approved
0.7535	Intermediate Similarity	NPD3019	Approved
0.7516	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3300	Phase 2
0.7469	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD1470	Approved
0.7386	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD1201	Approved
0.7301	Intermediate Similarity	NPD1934	Approved
0.726	Intermediate Similarity	NPD3972	Approved
0.7257	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD2801	Approved
0.7254	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD9494	Approved
0.7246	Intermediate Similarity	NPD3022	Approved
0.7246	Intermediate Similarity	NPD3021	Approved
0.7235	Intermediate Similarity	NPD7473	Discontinued
0.7233	Intermediate Similarity	NPD1511	Approved
0.7232	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7458	Discontinued
0.7222	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2344	Approved
0.7179	Intermediate Similarity	NPD2346	Discontinued
0.7178	Intermediate Similarity	NPD7028	Phase 2
0.7171	Intermediate Similarity	NPD6663	Approved
0.7169	Intermediate Similarity	NPD3882	Suspended
0.7161	Intermediate Similarity	NPD2799	Discontinued
0.7152	Intermediate Similarity	NPD7819	Suspended
0.7152	Intermediate Similarity	NPD4628	Phase 3
0.7143	Intermediate Similarity	NPD1512	Approved
0.7133	Intermediate Similarity	NPD5736	Approved
0.7125	Intermediate Similarity	NPD7390	Discontinued
0.7123	Intermediate Similarity	NPD3026	Approved
0.7123	Intermediate Similarity	NPD3023	Approved
0.7119	Intermediate Similarity	NPD8434	Phase 2
0.7119	Intermediate Similarity	NPD8150	Discontinued
0.7117	Intermediate Similarity	NPD3226	Approved
0.7115	Intermediate Similarity	NPD5406	Approved
0.7115	Intermediate Similarity	NPD5405	Approved
0.7115	Intermediate Similarity	NPD6100	Approved
0.7115	Intermediate Similarity	NPD6099	Approved
0.7115	Intermediate Similarity	NPD5404	Approved
0.7115	Intermediate Similarity	NPD5408	Approved
0.7105	Intermediate Similarity	NPD3764	Approved
0.7103	Intermediate Similarity	NPD3025	Approved
0.7103	Intermediate Similarity	NPD3024	Approved
0.7078	Intermediate Similarity	NPD230	Phase 1
0.7076	Intermediate Similarity	NPD6166	Phase 2
0.7076	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD4380	Phase 2
0.707	Intermediate Similarity	NPD1471	Phase 3
0.7066	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6232	Discontinued
0.7045	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7003	Approved
0.7044	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5494	Approved
0.7037	Intermediate Similarity	NPD6273	Approved
0.7029	Intermediate Similarity	NPD7685	Pre-registration
0.7027	Intermediate Similarity	NPD9269	Phase 2
0.7011	Intermediate Similarity	NPD7074	Phase 3
0.7006	Intermediate Similarity	NPD2935	Discontinued
0.7	Intermediate Similarity	NPD6190	Approved
0.7	Intermediate Similarity	NPD2309	Approved
0.6981	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7054	Approved
0.6954	Remote Similarity	NPD2798	Approved
0.6948	Remote Similarity	NPD8032	Phase 2
0.6946	Remote Similarity	NPD1465	Phase 2
0.6939	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD7411	Suspended
0.6923	Remote Similarity	NPD7075	Discontinued
0.6914	Remote Similarity	NPD7472	Approved
0.6901	Remote Similarity	NPD8127	Discontinued
0.6901	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD3818	Discontinued
0.6879	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD2800	Approved
0.6871	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD5844	Phase 1
0.6852	Remote Similarity	NPD7236	Approved
0.6845	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD7251	Discontinued
0.6835	Remote Similarity	NPD1510	Phase 2
0.6832	Remote Similarity	NPD3750	Approved
0.6824	Remote Similarity	NPD3749	Approved
0.6821	Remote Similarity	NPD1876	Approved
0.6818	Remote Similarity	NPD7095	Approved
0.6815	Remote Similarity	NPD6651	Approved
0.6815	Remote Similarity	NPD1607	Approved
0.6813	Remote Similarity	NPD1549	Phase 2
0.6813	Remote Similarity	NPD970	Clinical (unspecified phase)
0.681	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD6959	Discontinued
0.6798	Remote Similarity	NPD7808	Phase 3
0.6795	Remote Similarity	NPD1240	Approved
0.6795	Remote Similarity	NPD3620	Phase 2
0.6795	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6797	Phase 2
0.6776	Remote Similarity	NPD1164	Approved
0.6774	Remote Similarity	NPD2313	Discontinued
0.6774	Remote Similarity	NPD3268	Approved
0.6766	Remote Similarity	NPD6599	Discontinued
0.676	Remote Similarity	NPD8313	Approved
0.676	Remote Similarity	NPD8312	Approved
0.6759	Remote Similarity	NPD5951	Approved
0.6757	Remote Similarity	NPD9268	Approved
0.6755	Remote Similarity	NPD1755	Approved
0.6752	Remote Similarity	NPD447	Suspended
0.675	Remote Similarity	NPD7266	Discontinued
0.675	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.675	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD7610	Discontinued
0.6735	Remote Similarity	NPD5536	Phase 2
0.6733	Remote Similarity	NPD3092	Approved
0.6728	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD4110	Phase 3
0.6725	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD4059	Approved
0.6711	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1283	Approved
0.6707	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD3455	Phase 2
0.6706	Remote Similarity	NPD5977	Approved
0.6706	Remote Similarity	NPD5978	Approved
0.6706	Remote Similarity	NPD3817	Phase 2
0.6704	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD3091	Approved
0.6689	Remote Similarity	NPD9545	Approved
0.6689	Remote Similarity	NPD4878	Approved
0.6686	Remote Similarity	NPD7577	Discontinued
0.6667	Remote Similarity	NPD2532	Approved
0.6667	Remote Similarity	NPD2533	Approved
0.6667	Remote Similarity	NPD2534	Approved
0.6667	Remote Similarity	NPD3094	Phase 2
0.6667	Remote Similarity	NPD7768	Phase 2
0.6667	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD5027	Approved
0.6648	Remote Similarity	NPD5029	Approved
0.6648	Remote Similarity	NPD5031	Approved
0.6647	Remote Similarity	NPD5761	Phase 2
0.6647	Remote Similarity	NPD7239	Suspended
0.6647	Remote Similarity	NPD5760	Phase 2
0.6644	Remote Similarity	NPD1651	Approved
0.6627	Remote Similarity	NPD6873	Phase 2
0.6624	Remote Similarity	NPD7961	Discontinued
0.662	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD36	Approved
0.6611	Remote Similarity	NPD5028	Approved
0.6611	Remote Similarity	NPD4954	Approved
0.6611	Remote Similarity	NPD4955	Approved
0.6611	Remote Similarity	NPD5032	Approved
0.6611	Remote Similarity	NPD5026	Approved
0.6611	Remote Similarity	NPD5034	Approved
0.661	Remote Similarity	NPD7228	Approved
0.6608	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6594	Remote Similarity	NPD3020	Approved
0.659	Remote Similarity	NPD6234	Discontinued
0.6587	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD2354	Approved
0.6585	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD2796	Approved
0.6582	Remote Similarity	NPD826	Approved
0.6582	Remote Similarity	NPD825	Approved
0.6579	Remote Similarity	NPD1608	Approved
0.6575	Remote Similarity	NPD5035	Approved
0.6566	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD5030	Phase 2
0.6534	Remote Similarity	NPD3926	Phase 2
0.6531	Remote Similarity	NPD2629	Approved
0.6522	Remote Similarity	NPD3748	Approved
0.6522	Remote Similarity	NPD4308	Phase 3
0.6517	Remote Similarity	NPD3751	Discontinued
0.6516	Remote Similarity	NPD257	Approved
0.6516	Remote Similarity	NPD258	Approved
0.6513	Remote Similarity	NPD1281	Approved
0.6513	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD2296	Approved
0.6508	Remote Similarity	NPD7700	Phase 2
0.6508	Remote Similarity	NPD7699	Phase 2
0.6506	Remote Similarity	NPD6799	Approved
0.6491	Remote Similarity	NPD6844	Discontinued
0.6491	Remote Similarity	NPD6801	Discontinued
0.649	Remote Similarity	NPD3095	Discontinued
0.6486	Remote Similarity	NPD6836	Approved

Structure

NPC469375 OpenBabel07101718182D 44 47 0 0 1 0 0 0 0 0999 V2000 -5.6318 1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 4.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 -3.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -4.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 -1.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 2.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 3.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -3.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 0.2971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3935 1.2758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6699 0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 0.2971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1677 -1.2029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5359 0.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 1.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -2.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -2.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -1.2029 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 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 1 0 0 0 0 6 24 1 0 0 0 0 7 35 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 25 31 1 0 0 0 0 26 14 1 6 0 0 0 26 35 1 0 0 0 0 27 15 1 1 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 41 2 0 0 0 0 32 38 1 0 0 0 0 32 42 2 0 0 0 0 33 37 1 0 0 0 0 33 44 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 43 2 0 0 0 0 35 38 1 0 0 0 0 36 44 1 0 0 0 0 37 20 1 6 0 0 0 38 18 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46881240
ChEMBL	CHEMBL1077027
ZINC

Physicochemical Properties

Molecular Weight:	602.36
ALogP:	3.8728
MLogP:	4.98
XLogP:	8.882
# Rotatable Bonds:	20
Polar Surface Area:	100.9
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	44

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