NPASS Natural Product

Natural Product: NPC89324

Natural Product ID:	NPC89324
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C35H44O8
Standard InCHIKey:	RIVHKUMNQRHVLQ-WPPRULKUSA-N
Standard InCHI:	InChI=1S/C35H44O8/c1-20-27-18-26-19-29(40-22(3)36)21(2)31(34(26,6)7)32(41-23(4)37)33(42-24(5)38)35(27,8)17-16-28(20)43-30(39)15-14-25-12-10-9-11-13-25/h9-15,26-29,32-33H,1,16-19H2,2-8H3/b15-14+/t26-,27-,28+,29+,32-,33+,35-/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)C[C@H]2[C@@]1(C)CC[C@@H](C2=C)OC(=O)/C=C/c1ccccc1
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
NPO30249	Taxus malrei	Species	Taxaceae	Eukaryota				TCM_Taiwan*
NPO31343	Taxus chinensis	Species	Taxaceae	Eukaryota				TCM_Taiwan*

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
NPT137	Cell Line	L1210	Mus musculus	IC50	=	9.5	ug/ml	10.1016/S0960-894X(97)00029-2

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 NPC89324 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	189
0.1-0.2	920
0.2-0.3	1404
0.3-0.4	3413
0.4-0.5	5886
0.5-0.6	13368
0.6-0.7	5094
0.7-0.8	534
0.8-0.85	42
0.85-0.9	28
0.9-0.95	7
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9735	High Similarity	NPC300827
0.9735	High Similarity	NPC473439
0.9649	High Similarity	NPC473749
0.9565	High Similarity	NPC12016
0.9483	High Similarity	NPC472373
0.9402	High Similarity	NPC471758
0.9322	High Similarity	NPC45821
0.9167	High Similarity	NPC195224
0.9153	High Similarity	NPC469742
0.9091	High Similarity	NPC93632
0.9035	High Similarity	NPC476476
0.8943	High Similarity	NPC472418
0.8934	High Similarity	NPC225103
0.8926	High Similarity	NPC473423
0.8862	High Similarity	NPC472388
0.8862	High Similarity	NPC473443
0.8824	High Similarity	NPC70973
0.8793	High Similarity	NPC470820
0.879	High Similarity	NPC472361
0.876	High Similarity	NPC473083
0.8739	High Similarity	NPC37641
0.8739	High Similarity	NPC311175
0.8729	High Similarity	NPC470814
0.872	High Similarity	NPC472394
0.872	High Similarity	NPC209851
0.872	High Similarity	NPC80599
0.8718	High Similarity	NPC84129
0.8689	High Similarity	NPC473110
0.8689	High Similarity	NPC473111
0.8667	High Similarity	NPC475328
0.8651	High Similarity	NPC472437
0.8607	High Similarity	NPC114927
0.8594	High Similarity	NPC472372
0.8594	High Similarity	NPC472374
0.8571	High Similarity	NPC475493
0.8571	High Similarity	NPC471880
0.8548	High Similarity	NPC230331
0.8537	High Similarity	NPC476970
0.8537	High Similarity	NPC473082
0.8487	Intermediate Similarity	NPC473860
0.8468	Intermediate Similarity	NPC476971
0.8468	Intermediate Similarity	NPC476972
0.8462	Intermediate Similarity	NPC473869
0.8455	Intermediate Similarity	NPC284022
0.8387	Intermediate Similarity	NPC475933
0.8387	Intermediate Similarity	NPC470158
0.8385	Intermediate Similarity	NPC184109
0.8374	Intermediate Similarity	NPC470815
0.8346	Intermediate Similarity	NPC476977
0.8321	Intermediate Similarity	NPC472395
0.8321	Intermediate Similarity	NPC472371
0.8281	Intermediate Similarity	NPC476976
0.8271	Intermediate Similarity	NPC34012
0.8254	Intermediate Similarity	NPC58061
0.8211	Intermediate Similarity	NPC473889
0.8175	Intermediate Similarity	NPC171007
0.8175	Intermediate Similarity	NPC190849
0.8154	Intermediate Similarity	NPC471911
0.8154	Intermediate Similarity	NPC4242
0.8145	Intermediate Similarity	NPC473871
0.8145	Intermediate Similarity	NPC473870
0.812	Intermediate Similarity	NPC475400
0.8099	Intermediate Similarity	NPC152812
0.8095	Intermediate Similarity	NPC470818
0.8092	Intermediate Similarity	NPC66761
0.8092	Intermediate Similarity	NPC473399
0.8092	Intermediate Similarity	NPC17877
0.8092	Intermediate Similarity	NPC291638
0.8092	Intermediate Similarity	NPC473216
0.8092	Intermediate Similarity	NPC472577
0.8092	Intermediate Similarity	NPC195647
0.803	Intermediate Similarity	NPC472545
0.803	Intermediate Similarity	NPC472551
0.8029	Intermediate Similarity	NPC474935
0.8015	Intermediate Similarity	NPC80895
0.8015	Intermediate Similarity	NPC38696
0.8015	Intermediate Similarity	NPC474608
0.8015	Intermediate Similarity	NPC471912
0.8	Intermediate Similarity	NPC472546
0.8	Intermediate Similarity	NPC473755
0.8	Intermediate Similarity	NPC475513
0.7985	Intermediate Similarity	NPC211137
0.7985	Intermediate Similarity	NPC473112
0.7985	Intermediate Similarity	NPC473081
0.7985	Intermediate Similarity	NPC472547
0.7985	Intermediate Similarity	NPC43241
0.7985	Intermediate Similarity	NPC473613
0.7985	Intermediate Similarity	NPC473109
0.7985	Intermediate Similarity	NPC184747
0.7985	Intermediate Similarity	NPC200592
0.7985	Intermediate Similarity	NPC473085
0.7985	Intermediate Similarity	NPC183270
0.7985	Intermediate Similarity	NPC477904
0.7985	Intermediate Similarity	NPC48017
0.7985	Intermediate Similarity	NPC473758
0.7985	Intermediate Similarity	NPC476094
0.7985	Intermediate Similarity	NPC4341
0.7985	Intermediate Similarity	NPC147880
0.7985	Intermediate Similarity	NPC473060
0.7984	Intermediate Similarity	NPC147561
0.797	Intermediate Similarity	NPC39549
0.7956	Intermediate Similarity	NPC277053
0.7956	Intermediate Similarity	NPC301946
0.7937	Intermediate Similarity	NPC307139
0.7926	Intermediate Similarity	NPC224491
0.7926	Intermediate Similarity	NPC16912
0.7926	Intermediate Similarity	NPC475128
0.791	Intermediate Similarity	NPC210591
0.791	Intermediate Similarity	NPC475652
0.791	Intermediate Similarity	NPC214550
0.7868	Intermediate Similarity	NPC63737
0.7852	Intermediate Similarity	NPC473440
0.7852	Intermediate Similarity	NPC90614
0.7852	Intermediate Similarity	NPC97667
0.7852	Intermediate Similarity	NPC171207
0.7846	Intermediate Similarity	NPC475138
0.7842	Intermediate Similarity	NPC217918
0.7836	Intermediate Similarity	NPC475373
0.7836	Intermediate Similarity	NPC283375
0.7836	Intermediate Similarity	NPC183122
0.7826	Intermediate Similarity	NPC473541
0.782	Intermediate Similarity	NPC477893
0.7812	Intermediate Similarity	NPC470816
0.781	Intermediate Similarity	NPC475429
0.781	Intermediate Similarity	NPC473673
0.781	Intermediate Similarity	NPC147217
0.781	Intermediate Similarity	NPC191082
0.781	Intermediate Similarity	NPC177340
0.781	Intermediate Similarity	NPC270498
0.781	Intermediate Similarity	NPC246480
0.781	Intermediate Similarity	NPC139067
0.7803	Intermediate Similarity	NPC15850
0.7795	Intermediate Similarity	NPC12881
0.7795	Intermediate Similarity	NPC140118
0.7794	Intermediate Similarity	NPC97947
0.7794	Intermediate Similarity	NPC118080
0.7794	Intermediate Similarity	NPC41481
0.7794	Intermediate Similarity	NPC291599
0.7794	Intermediate Similarity	NPC27377
0.7794	Intermediate Similarity	NPC87448
0.7794	Intermediate Similarity	NPC472576
0.7754	Intermediate Similarity	NPC260194
0.7754	Intermediate Similarity	NPC11685
0.7754	Intermediate Similarity	NPC111466
0.7754	Intermediate Similarity	NPC472569
0.7754	Intermediate Similarity	NPC70716
0.7754	Intermediate Similarity	NPC188865
0.7754	Intermediate Similarity	NPC25768
0.7754	Intermediate Similarity	NPC125106
0.7754	Intermediate Similarity	NPC95810
0.7754	Intermediate Similarity	NPC204644
0.7754	Intermediate Similarity	NPC57628
0.7754	Intermediate Similarity	NPC476974
0.7754	Intermediate Similarity	NPC472570
0.7754	Intermediate Similarity	NPC472573
0.7754	Intermediate Similarity	NPC51314
0.7754	Intermediate Similarity	NPC470231
0.7754	Intermediate Similarity	NPC67777
0.7754	Intermediate Similarity	NPC95265
0.7754	Intermediate Similarity	NPC163719
0.7752	Intermediate Similarity	NPC5486
0.7752	Intermediate Similarity	NPC473220
0.7752	Intermediate Similarity	NPC470753
0.7744	Intermediate Similarity	NPC48929
0.7737	Intermediate Similarity	NPC475135
0.7734	Intermediate Similarity	NPC10154
0.7734	Intermediate Similarity	NPC265413
0.773	Intermediate Similarity	NPC91730
0.7721	Intermediate Similarity	NPC275592
0.7721	Intermediate Similarity	NPC100913
0.7717	Intermediate Similarity	NPC182333
0.7717	Intermediate Similarity	NPC273336
0.7714	Intermediate Similarity	NPC320734
0.771	Intermediate Similarity	NPC86257
0.7698	Intermediate Similarity	NPC472556
0.7698	Intermediate Similarity	NPC70403
0.7698	Intermediate Similarity	NPC470159
0.7698	Intermediate Similarity	NPC472572
0.7698	Intermediate Similarity	NPC472575
0.7698	Intermediate Similarity	NPC184817
0.7698	Intermediate Similarity	NPC470157
0.7698	Intermediate Similarity	NPC471104
0.7698	Intermediate Similarity	NPC174982
0.7698	Intermediate Similarity	NPC158663
0.7698	Intermediate Similarity	NPC177940
0.7698	Intermediate Similarity	NPC472571
0.7698	Intermediate Similarity	NPC29704
0.7698	Intermediate Similarity	NPC40085
0.7698	Intermediate Similarity	NPC472568
0.7698	Intermediate Similarity	NPC469349
0.7698	Intermediate Similarity	NPC96903
0.7698	Intermediate Similarity	NPC171525
0.7698	Intermediate Similarity	NPC476973
0.7698	Intermediate Similarity	NPC200471
0.7698	Intermediate Similarity	NPC473088
0.7698	Intermediate Similarity	NPC264270
0.7687	Intermediate Similarity	NPC477896
0.7681	Intermediate Similarity	NPC191387
0.7681	Intermediate Similarity	NPC131966
0.7681	Intermediate Similarity	NPC163087

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC89324 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	197
0.1-0.2	783
0.2-0.3	1200
0.3-0.4	2880
0.4-0.5	2354
0.5-0.6	1458
0.6-0.7	280
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7398	Intermediate Similarity	NPD6858	Approved
0.7398	Intermediate Similarity	NPD7094	Approved
0.736	Intermediate Similarity	NPD4198	Discontinued
0.7188	Intermediate Similarity	NPD7741	Discontinued
0.7133	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD8166	Discontinued
0.7059	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD2629	Approved
0.6975	Remote Similarity	NPD7798	Approved
0.6966	Remote Similarity	NPD7236	Approved
0.6962	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD5126	Approved
0.6947	Remote Similarity	NPD5125	Phase 3
0.6942	Remote Similarity	NPD6647	Phase 2
0.6906	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD5926	Approved
0.6885	Remote Similarity	NPD5909	Discontinued
0.688	Remote Similarity	NPD2067	Discontinued
0.687	Remote Similarity	NPD5691	Approved
0.6846	Remote Similarity	NPD7239	Suspended
0.6832	Remote Similarity	NPD8368	Discontinued
0.6825	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6010	Discontinued
0.6795	Remote Similarity	NPD8127	Discontinued
0.6792	Remote Similarity	NPD7799	Discontinued
0.6791	Remote Similarity	NPD6637	Approved
0.6788	Remote Similarity	NPD5736	Approved
0.678	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6049	Phase 2
0.6754	Remote Similarity	NPD1282	Approved
0.6736	Remote Similarity	NPD5763	Approved
0.6736	Remote Similarity	NPD5762	Approved
0.6736	Remote Similarity	NPD7266	Discontinued
0.6714	Remote Similarity	NPD7961	Discontinued
0.6712	Remote Similarity	NPD4628	Phase 3
0.6711	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD8407	Phase 2
0.6691	Remote Similarity	NPD8651	Approved
0.6691	Remote Similarity	NPD7008	Discontinued
0.6667	Remote Similarity	NPD4140	Approved
0.6667	Remote Similarity	NPD2182	Approved
0.6667	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.664	Remote Similarity	NPD6685	Approved
0.6627	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD8434	Phase 2
0.6618	Remote Similarity	NPD5327	Phase 3
0.6615	Remote Similarity	NPD5951	Approved
0.6599	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD8032	Phase 2
0.6596	Remote Similarity	NPD6663	Approved
0.6593	Remote Similarity	NPD6287	Discontinued
0.6587	Remote Similarity	NPD1358	Approved
0.6583	Remote Similarity	NPD1989	Approved
0.6579	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD4626	Approved
0.6562	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.656	Remote Similarity	NPD5048	Discontinued
0.6557	Remote Similarity	NPD2066	Phase 3
0.6555	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD2438	Suspended
0.6549	Remote Similarity	NPD4060	Phase 1
0.6548	Remote Similarity	NPD8360	Approved
0.6548	Remote Similarity	NPD8435	Approved
0.6548	Remote Similarity	NPD8361	Approved
0.6538	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD5705	Approved
0.6508	Remote Similarity	NPD3134	Approved
0.6508	Remote Similarity	NPD5704	Approved
0.6508	Remote Similarity	NPD5706	Approved
0.65	Remote Similarity	NPD7055	Discontinued
0.6475	Remote Similarity	NPD7638	Approved
0.6475	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD7095	Approved
0.6444	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD3673	Approved
0.6441	Remote Similarity	NPD3672	Approved
0.6439	Remote Similarity	NPD7157	Approved
0.6433	Remote Similarity	NPD7057	Phase 3
0.6433	Remote Similarity	NPD7058	Phase 2
0.6423	Remote Similarity	NPD6648	Approved
0.6423	Remote Similarity	NPD1238	Approved
0.6423	Remote Similarity	NPD7640	Approved
0.6423	Remote Similarity	NPD7639	Approved
0.6414	Remote Similarity	NPD7097	Phase 1
0.641	Remote Similarity	NPD7819	Suspended
0.6404	Remote Similarity	NPD3971	Phase 1
0.64	Remote Similarity	NPD1929	Approved
0.64	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5765	Approved
0.64	Remote Similarity	NPD1930	Approved
0.6395	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD3495	Discontinued
0.6389	Remote Similarity	NPD6355	Discontinued
0.6389	Remote Similarity	NPD5735	Approved
0.6385	Remote Similarity	NPD6912	Phase 3
0.6382	Remote Similarity	NPD6273	Approved
0.637	Remote Similarity	NPD7503	Approved
0.637	Remote Similarity	NPD7305	Phase 1
0.637	Remote Similarity	NPD5585	Approved
0.6364	Remote Similarity	NPD7458	Discontinued
0.6357	Remote Similarity	NPD5239	Approved
0.6357	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD5235	Approved
0.6357	Remote Similarity	NPD5236	Approved
0.6357	Remote Similarity	NPD5240	Approved
0.6357	Remote Similarity	NPD5237	Approved
0.635	Remote Similarity	NPD3092	Approved
0.6349	Remote Similarity	NPD164	Approved
0.6343	Remote Similarity	NPD7610	Discontinued
0.6336	Remote Similarity	NPD5535	Approved
0.6324	Remote Similarity	NPD3095	Discontinued
0.6322	Remote Similarity	NPD8485	Approved
0.6319	Remote Similarity	NPD2979	Phase 3
0.6316	Remote Similarity	NPD3317	Approved
0.6316	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD7084	Phase 3
0.6296	Remote Similarity	NPD3091	Approved
0.6294	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD3764	Approved
0.6288	Remote Similarity	NPD5283	Phase 1
0.6286	Remote Similarity	NPD3094	Phase 2
0.6277	Remote Similarity	NPD3496	Discontinued
0.6276	Remote Similarity	NPD5124	Phase 1
0.6276	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.627	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.627	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD4230	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD4110	Phase 3
0.6267	Remote Similarity	NPD7003	Approved
0.6267	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.626	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD3748	Approved
0.6258	Remote Similarity	NPD4481	Phase 3
0.625	Remote Similarity	NPD3025	Approved
0.625	Remote Similarity	NPD3024	Approved
0.625	Remote Similarity	NPD7713	Phase 3
0.6242	Remote Similarity	NPD37	Approved
0.6241	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD1611	Approved
0.6232	Remote Similarity	NPD1281	Approved
0.6226	Remote Similarity	NPD4966	Approved
0.6226	Remote Similarity	NPD4965	Approved
0.6226	Remote Similarity	NPD4967	Phase 2
0.6225	Remote Similarity	NPD6190	Approved
0.6222	Remote Similarity	NPD6065	Approved
0.622	Remote Similarity	NPD3048	Approved
0.622	Remote Similarity	NPD3047	Approved
0.622	Remote Similarity	NPD3046	Approved
0.6218	Remote Similarity	NPD6599	Discontinued
0.6215	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD5667	Approved
0.6212	Remote Similarity	NPD7843	Approved
0.621	Remote Similarity	NPD4225	Approved
0.6209	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6204	Remote Similarity	NPD1778	Approved
0.6204	Remote Similarity	NPD17	Approved
0.6204	Remote Similarity	NPD2932	Approved
0.6203	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.62	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD1088	Approved
0.6198	Remote Similarity	NPD7631	Approved
0.6188	Remote Similarity	NPD7075	Discontinued
0.6186	Remote Similarity	NPD1087	Approved
0.6183	Remote Similarity	NPD2201	Approved
0.6181	Remote Similarity	NPD6798	Discontinued
0.6176	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD7838	Discovery
0.6164	Remote Similarity	NPD3657	Discovery
0.6164	Remote Similarity	NPD4340	Discontinued
0.6159	Remote Similarity	NPD3023	Approved
0.6159	Remote Similarity	NPD7815	Approved
0.6159	Remote Similarity	NPD7813	Approved
0.6159	Remote Similarity	NPD3026	Approved
0.6154	Remote Similarity	NPD6832	Phase 2
0.6154	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD6234	Discontinued
0.6149	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6148	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD4359	Approved
0.614	Remote Similarity	NPD8150	Discontinued
0.6138	Remote Similarity	NPD7715	Approved
0.6138	Remote Similarity	NPD7714	Approved
0.6136	Remote Similarity	NPD969	Suspended
0.6131	Remote Similarity	NPD8033	Approved
0.6124	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD6353	Approved
0.6119	Remote Similarity	NPD4766	Approved
0.6116	Remote Similarity	NPD7609	Phase 3
0.6115	Remote Similarity	NPD4806	Approved
0.6115	Remote Similarity	NPD3705	Approved
0.6115	Remote Similarity	NPD4807	Approved
0.6111	Remote Similarity	NPD2555	Approved
0.6111	Remote Similarity	NPD2552	Approved
0.6111	Remote Similarity	NPD2553	Approved
0.6111	Remote Similarity	NPD2549	Approved
0.6111	Remote Similarity	NPD5454	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD2550	Approved
0.6111	Remote Similarity	NPD2558	Approved

Structure

CID89324 OpenBabel06191715422D 43 46 0 0 1 0 0 0 0 0999 V2000 0.8122 2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8898 -1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 1.6011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6244 0.9379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9288 0.3847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2489 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -0.6632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6632 -0.6632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2642 0.9379 0.0000 C 0 0 0 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 3.5260 -2.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -2.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -3.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -1.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -1.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 1.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 35 1 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 31 2 0 0 0 0 22 36 2 0 0 0 0 22 40 1 0 0 0 0 23 37 2 0 0 0 0 23 41 1 0 0 0 0 24 38 2 0 0 0 0 24 42 1 0 0 0 0 26 18 1 6 0 0 0 26 34 1 0 0 0 0 27 35 1 6 0 0 0 28 43 1 1 0 0 0 29 40 1 6 0 0 0 30 39 2 0 0 0 0 30 43 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 41 1 6 0 0 0 33 35 1 1 0 0 0 33 42 1 0 0 0 0 35 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44351931
ChEMBL	CHEMBL341155
ZINC

Physicochemical Properties

Molecular Weight:	592.30
ALogP:	1.8971
MLogP:	4.43
XLogP:	7.75
# Rotatable Bonds:	17
Polar Surface Area:	105.2
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	43

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