NPASS Natural Product

Natural Product: NPC328997

Natural Product ID:	NPC328997
Common Name:	Ochrocarpinone C
IUPAC Name:
Synonyms:	Ochrocarpinone C
Molecular Formula:	C33H42O5
Standard InCHIKey:	PHBDYBJOGVFIQU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3
Canonical SMILES:	CC(=CCC1CC2(CC=C(C)C)C3=C(C(=O)C(C1(C)C)(C2=O)C(=O)c1ccccc1)CC(O3)C(O)(C)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
NPO369	Ochrocarpos punctatus	Species	Clusiaceae	Eukaryota	bark			PMID[12141854]

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
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	8.2	ug/ml	12141854

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 NPC328997 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	178
0.1-0.2	752
0.2-0.3	1433
0.3-0.4	3372
0.4-0.5	6900
0.5-0.6	11248
0.6-0.7	6322
0.7-0.8	647
0.8-0.85	22
0.85-0.9	9
0.9-0.95	3
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC294050
0.9833	High Similarity	NPC316553
0.9587	High Similarity	NPC146239
0.9339	High Similarity	NPC325740
0.9286	High Similarity	NPC144257
0.9076	High Similarity	NPC61651
0.8828	High Similarity	NPC471334
0.875	High Similarity	NPC260886
0.8729	High Similarity	NPC218855
0.8629	High Similarity	NPC476234
0.8607	High Similarity	NPC268930
0.8583	High Similarity	NPC234637
0.8583	High Similarity	NPC130591
0.8548	High Similarity	NPC105709
0.85	High Similarity	NPC471481
0.8489	Intermediate Similarity	NPC273798
0.8372	Intermediate Similarity	NPC81135
0.8369	Intermediate Similarity	NPC132810
0.8359	Intermediate Similarity	NPC478108
0.8359	Intermediate Similarity	NPC472694
0.8359	Intermediate Similarity	NPC472693
0.8281	Intermediate Similarity	NPC328107
0.8254	Intermediate Similarity	NPC476225
0.8182	Intermediate Similarity	NPC471832
0.8154	Intermediate Similarity	NPC236405
0.814	Intermediate Similarity	NPC472681
0.812	Intermediate Similarity	NPC472682
0.812	Intermediate Similarity	NPC472692
0.8095	Intermediate Similarity	NPC472698
0.8095	Intermediate Similarity	NPC472697
0.806	Intermediate Similarity	NPC209851
0.8045	Intermediate Similarity	NPC262819
0.8031	Intermediate Similarity	NPC202015
0.8016	Intermediate Similarity	NPC222968
0.8016	Intermediate Similarity	NPC80605
0.8016	Intermediate Similarity	NPC323440
0.8	Intermediate Similarity	NPC318067
0.7984	Intermediate Similarity	NPC294458
0.7984	Intermediate Similarity	NPC241851
0.7972	Intermediate Similarity	NPC471970
0.7969	Intermediate Similarity	NPC472679
0.7969	Intermediate Similarity	NPC472680
0.7934	Intermediate Similarity	NPC470007
0.7923	Intermediate Similarity	NPC65627
0.792	Intermediate Similarity	NPC217111
0.792	Intermediate Similarity	NPC215419
0.7903	Intermediate Similarity	NPC477476
0.7903	Intermediate Similarity	NPC477475
0.7895	Intermediate Similarity	NPC115797
0.7895	Intermediate Similarity	NPC478162
0.7895	Intermediate Similarity	NPC51448
0.7895	Intermediate Similarity	NPC478165
0.7886	Intermediate Similarity	NPC265513
0.7883	Intermediate Similarity	NPC23894
0.7862	Intermediate Similarity	NPC101043
0.7862	Intermediate Similarity	NPC264229
0.7862	Intermediate Similarity	NPC46549
0.7862	Intermediate Similarity	NPC306799
0.7842	Intermediate Similarity	NPC118366
0.7832	Intermediate Similarity	NPC469854
0.7832	Intermediate Similarity	NPC8493
0.7832	Intermediate Similarity	NPC469375
0.7832	Intermediate Similarity	NPC144247
0.7832	Intermediate Similarity	NPC294679
0.7832	Intermediate Similarity	NPC469856
0.7832	Intermediate Similarity	NPC145301
0.7829	Intermediate Similarity	NPC77000
0.7829	Intermediate Similarity	NPC474223
0.7829	Intermediate Similarity	NPC238861
0.7829	Intermediate Similarity	NPC475827
0.7826	Intermediate Similarity	NPC472545
0.7826	Intermediate Similarity	NPC472551
0.782	Intermediate Similarity	NPC470648
0.7817	Intermediate Similarity	NPC471972
0.7817	Intermediate Similarity	NPC471971
0.7817	Intermediate Similarity	NPC30846
0.7817	Intermediate Similarity	NPC469855
0.7812	Intermediate Similarity	NPC318173
0.781	Intermediate Similarity	NPC310662
0.7801	Intermediate Similarity	NPC63737
0.7786	Intermediate Similarity	NPC474159
0.7786	Intermediate Similarity	NPC474254
0.7778	Intermediate Similarity	NPC25736
0.7778	Intermediate Similarity	NPC473443
0.777	Intermediate Similarity	NPC7464
0.777	Intermediate Similarity	NPC39549
0.7769	Intermediate Similarity	NPC472981
0.7762	Intermediate Similarity	NPC127857
0.7761	Intermediate Similarity	NPC472678
0.776	Intermediate Similarity	NPC470253
0.776	Intermediate Similarity	NPC143768
0.774	Intermediate Similarity	NPC51602
0.7734	Intermediate Similarity	NPC471553
0.773	Intermediate Similarity	NPC294330
0.773	Intermediate Similarity	NPC224491
0.7727	Intermediate Similarity	NPC51079
0.7724	Intermediate Similarity	NPC475282
0.7717	Intermediate Similarity	NPC226093
0.7705	Intermediate Similarity	NPC193640
0.7705	Intermediate Similarity	NPC475905
0.7705	Intermediate Similarity	NPC25385
0.7704	Intermediate Similarity	NPC225103
0.7698	Intermediate Similarity	NPC326664
0.7692	Intermediate Similarity	NPC474222
0.7692	Intermediate Similarity	NPC471912
0.7692	Intermediate Similarity	NPC475804
0.7692	Intermediate Similarity	NPC80895
0.7687	Intermediate Similarity	NPC48992
0.7687	Intermediate Similarity	NPC472548
0.7681	Intermediate Similarity	NPC329913
0.7681	Intermediate Similarity	NPC203486
0.768	Intermediate Similarity	NPC292834
0.7676	Intermediate Similarity	NPC472546
0.7671	Intermediate Similarity	NPC112216
0.7671	Intermediate Similarity	NPC91730
0.7671	Intermediate Similarity	NPC7095
0.766	Intermediate Similarity	NPC473479
0.766	Intermediate Similarity	NPC473779
0.766	Intermediate Similarity	NPC50615
0.766	Intermediate Similarity	NPC157284
0.766	Intermediate Similarity	NPC477849
0.766	Intermediate Similarity	NPC46242
0.766	Intermediate Similarity	NPC297797
0.766	Intermediate Similarity	NPC51531
0.766	Intermediate Similarity	NPC472547
0.766	Intermediate Similarity	NPC245760
0.766	Intermediate Similarity	NPC28592
0.766	Intermediate Similarity	NPC469857
0.766	Intermediate Similarity	NPC5014
0.766	Intermediate Similarity	NPC23667
0.766	Intermediate Similarity	NPC149773
0.766	Intermediate Similarity	NPC42384
0.766	Intermediate Similarity	NPC289358
0.766	Intermediate Similarity	NPC165191
0.766	Intermediate Similarity	NPC91887
0.766	Intermediate Similarity	NPC114333
0.7647	Intermediate Similarity	NPC472388
0.7639	Intermediate Similarity	NPC301946
0.7639	Intermediate Similarity	NPC277053
0.7638	Intermediate Similarity	NPC470764
0.7634	Intermediate Similarity	NPC144547
0.763	Intermediate Similarity	NPC268607
0.7627	Intermediate Similarity	NPC472732
0.7627	Intermediate Similarity	NPC472731
0.7626	Intermediate Similarity	NPC212207
0.7626	Intermediate Similarity	NPC474659
0.7626	Intermediate Similarity	NPC477896
0.7619	Intermediate Similarity	NPC471103
0.7619	Intermediate Similarity	NPC197037
0.7615	Intermediate Similarity	NPC204784
0.7615	Intermediate Similarity	NPC476645
0.7612	Intermediate Similarity	NPC478107
0.7612	Intermediate Similarity	NPC470649
0.7603	Intermediate Similarity	NPC81698
0.7603	Intermediate Similarity	NPC250046
0.7603	Intermediate Similarity	NPC247976
0.7603	Intermediate Similarity	NPC60509
0.76	Intermediate Similarity	NPC305710
0.76	Intermediate Similarity	NPC137315
0.7597	Intermediate Similarity	NPC94425
0.7594	Intermediate Similarity	NPC85511
0.7594	Intermediate Similarity	NPC140118
0.7594	Intermediate Similarity	NPC12881
0.7584	Intermediate Similarity	NPC472549
0.7584	Intermediate Similarity	NPC21410
0.7584	Intermediate Similarity	NPC282239
0.7584	Intermediate Similarity	NPC473670
0.7583	Intermediate Similarity	NPC158623
0.7578	Intermediate Similarity	NPC471616
0.7568	Intermediate Similarity	NPC477905
0.7568	Intermediate Similarity	NPC237441
0.7561	Intermediate Similarity	NPC100767
0.7559	Intermediate Similarity	NPC477411
0.7557	Intermediate Similarity	NPC988
0.7557	Intermediate Similarity	NPC289432
0.7556	Intermediate Similarity	NPC171007
0.7556	Intermediate Similarity	NPC190849
0.7556	Intermediate Similarity	NPC473423
0.7556	Intermediate Similarity	NPC473220
0.7556	Intermediate Similarity	NPC470753
0.7554	Intermediate Similarity	NPC126516
0.7552	Intermediate Similarity	NPC473527
0.7551	Intermediate Similarity	NPC165260
0.7551	Intermediate Similarity	NPC161239
0.7551	Intermediate Similarity	NPC198455
0.7542	Intermediate Similarity	NPC472733
0.7542	Intermediate Similarity	NPC472734
0.7537	Intermediate Similarity	NPC295664
0.7537	Intermediate Similarity	NPC246166
0.7536	Intermediate Similarity	NPC472394
0.7536	Intermediate Similarity	NPC80599
0.7535	Intermediate Similarity	NPC473440
0.7534	Intermediate Similarity	NPC217918
0.7533	Intermediate Similarity	NPC106895
0.7533	Intermediate Similarity	NPC217091
0.7517	Intermediate Similarity	NPC265395
0.7517	Intermediate Similarity	NPC472022
0.7517	Intermediate Similarity	NPC473414
0.7517	Intermediate Similarity	NPC472005
0.7517	Intermediate Similarity	NPC158333

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC328997 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	187
0.1-0.2	730
0.2-0.3	1237
0.3-0.4	2689
0.4-0.5	2621
0.5-0.6	1363
0.6-0.7	312
0.7-0.8	21
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
0.8033	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD7961	Discontinued
0.748	Intermediate Similarity	NPD7094	Approved
0.748	Intermediate Similarity	NPD6858	Approved
0.7462	Intermediate Similarity	NPD7610	Discontinued
0.7405	Intermediate Similarity	NPD7009	Phase 2
0.7279	Intermediate Similarity	NPD7236	Approved
0.7266	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD3495	Discontinued
0.7177	Intermediate Similarity	NPD1929	Approved
0.7177	Intermediate Similarity	NPD1930	Approved
0.7177	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD2629	Approved
0.7073	Intermediate Similarity	NPD2066	Phase 3
0.7039	Intermediate Similarity	NPD7239	Suspended
0.7031	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7631	Approved
0.7	Intermediate Similarity	NPD7084	Phase 3
0.697	Remote Similarity	NPD5951	Approved
0.696	Remote Similarity	NPD1932	Approved
0.6942	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD3317	Approved
0.6917	Remote Similarity	NPD7609	Phase 3
0.6913	Remote Similarity	NPD8166	Discontinued
0.6913	Remote Similarity	NPD4628	Phase 3
0.6905	Remote Similarity	NPD8434	Phase 2
0.6905	Remote Similarity	NPD6647	Phase 2
0.6899	Remote Similarity	NPD2329	Discontinued
0.6894	Remote Similarity	NPD6010	Discontinued
0.6871	Remote Similarity	NPD7799	Discontinued
0.6861	Remote Similarity	NPD4879	Approved
0.6846	Remote Similarity	NPD2067	Discontinued
0.6842	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD8368	Discontinued
0.68	Remote Similarity	NPD7798	Approved
0.6794	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD8407	Phase 2
0.6783	Remote Similarity	NPD7008	Discontinued
0.6774	Remote Similarity	NPD7458	Discontinued
0.6763	Remote Similarity	NPD4878	Approved
0.6763	Remote Similarity	NPD3972	Approved
0.6719	Remote Similarity	NPD1237	Approved
0.6719	Remote Similarity	NPD5909	Discontinued
0.6713	Remote Similarity	NPD7055	Discontinued
0.6689	Remote Similarity	NPD7305	Phase 1
0.6667	Remote Similarity	NPD4198	Discontinued
0.6667	Remote Similarity	NPD2932	Approved
0.6625	Remote Similarity	NPD7057	Phase 3
0.6625	Remote Similarity	NPD7058	Phase 2
0.662	Remote Similarity	NPD1470	Approved
0.6613	Remote Similarity	NPD1693	Approved
0.6604	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.66	Remote Similarity	NPD2346	Discontinued
0.66	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD1317	Discontinued
0.6585	Remote Similarity	NPD1088	Approved
0.6583	Remote Similarity	NPD650	Approved
0.6581	Remote Similarity	NPD6273	Approved
0.6577	Remote Similarity	NPD2799	Discontinued
0.6575	Remote Similarity	NPD6663	Approved
0.6573	Remote Similarity	NPD2798	Approved
0.656	Remote Similarity	NPD1989	Approved
0.6547	Remote Similarity	NPD3019	Approved
0.6538	Remote Similarity	NPD5048	Discontinued
0.6532	Remote Similarity	NPD8361	Approved
0.6532	Remote Similarity	NPD8360	Approved
0.6532	Remote Similarity	NPD8435	Approved
0.6528	Remote Similarity	NPD5736	Approved
0.6522	Remote Similarity	NPD7741	Discontinued
0.6519	Remote Similarity	NPD2650	Approved
0.6519	Remote Similarity	NPD6599	Discontinued
0.6519	Remote Similarity	NPD2652	Approved
0.6519	Remote Similarity	NPD4380	Phase 2
0.6515	Remote Similarity	NPD2182	Approved
0.6512	Remote Similarity	NPD8150	Discontinued
0.6507	Remote Similarity	NPD2313	Discontinued
0.65	Remote Similarity	NPD5760	Phase 2
0.65	Remote Similarity	NPD5761	Phase 2
0.65	Remote Similarity	NPD7819	Suspended
0.6494	Remote Similarity	NPD3300	Phase 2
0.649	Remote Similarity	NPD2344	Approved
0.649	Remote Similarity	NPD1471	Phase 3
0.6489	Remote Similarity	NPD6685	Approved
0.6481	Remote Similarity	NPD7075	Discontinued
0.6475	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD7713	Phase 3
0.646	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD4807	Approved
0.6454	Remote Similarity	NPD1201	Approved
0.6454	Remote Similarity	NPD6287	Discontinued
0.6454	Remote Similarity	NPD4806	Approved
0.6452	Remote Similarity	NPD8165	Discontinued
0.6452	Remote Similarity	NPD1508	Approved
0.6434	Remote Similarity	NPD1876	Approved
0.6429	Remote Similarity	NPD5306	Approved
0.6429	Remote Similarity	NPD5305	Approved
0.6423	Remote Similarity	NPD1086	Approved
0.6423	Remote Similarity	NPD1089	Approved
0.6423	Remote Similarity	NPD1090	Approved
0.6416	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD3764	Approved
0.6395	Remote Similarity	NPD6766	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD3026	Approved
0.6383	Remote Similarity	NPD3023	Approved
0.6382	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD6355	Discontinued
0.6364	Remote Similarity	NPD7003	Approved
0.6358	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD3025	Approved
0.6357	Remote Similarity	NPD3024	Approved
0.6351	Remote Similarity	NPD7715	Approved
0.6351	Remote Similarity	NPD7714	Approved
0.6349	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD6085	Phase 2
0.6345	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD800	Approved
0.6338	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD6065	Approved
0.6323	Remote Similarity	NPD2309	Approved
0.6316	Remote Similarity	NPD6764	Approved
0.6316	Remote Similarity	NPD6765	Approved
0.6316	Remote Similarity	NPD2796	Approved
0.6313	Remote Similarity	NPD8485	Approved
0.6312	Remote Similarity	NPD2345	Approved
0.6312	Remote Similarity	NPD7028	Phase 2
0.6306	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD7115	Discovery
0.6303	Remote Similarity	NPD5494	Approved
0.6299	Remote Similarity	NPD1843	Approved
0.6299	Remote Similarity	NPD2800	Approved
0.6299	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.629	Remote Similarity	NPD3672	Approved
0.629	Remote Similarity	NPD3673	Approved
0.6271	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD4135	Approved
0.6268	Remote Similarity	NPD4106	Approved
0.6268	Remote Similarity	NPD4136	Approved
0.6265	Remote Similarity	NPD8127	Discontinued
0.6264	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.626	Remote Similarity	NPD5765	Approved
0.625	Remote Similarity	NPD5157	Phase 1
0.625	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.625	Remote Similarity	NPD1566	Phase 3
0.625	Remote Similarity	NPD1565	Approved
0.625	Remote Similarity	NPD3226	Approved
0.625	Remote Similarity	NPD5159	Phase 2
0.625	Remote Similarity	NPD1564	Approved
0.625	Remote Similarity	NPD1510	Phase 2
0.625	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8297	Approved
0.6243	Remote Similarity	NPD8312	Approved
0.6243	Remote Similarity	NPD8313	Approved
0.6242	Remote Similarity	NPD6799	Approved
0.6242	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD8032	Phase 2
0.624	Remote Similarity	NPD1239	Approved
0.624	Remote Similarity	NPD6079	Approved
0.6235	Remote Similarity	NPD6801	Discontinued
0.6235	Remote Similarity	NPD1934	Approved
0.6234	Remote Similarity	NPD1549	Phase 2
0.6233	Remote Similarity	NPD5647	Approved
0.6232	Remote Similarity	NPD4766	Approved
0.6225	Remote Similarity	NPD6651	Approved
0.6224	Remote Similarity	NPD2608	Approved
0.6224	Remote Similarity	NPD2612	Approved
0.6224	Remote Similarity	NPD2609	Approved
0.6224	Remote Similarity	NPD4217	Approved
0.6224	Remote Similarity	NPD4215	Approved
0.6224	Remote Similarity	NPD2610	Approved
0.6224	Remote Similarity	NPD3131	Approved
0.6224	Remote Similarity	NPD2611	Approved
0.6224	Remote Similarity	NPD3132	Approved
0.6224	Remote Similarity	NPD4216	Approved
0.6224	Remote Similarity	NPD4218	Approved
0.6222	Remote Similarity	NPD4234	Approved
0.6222	Remote Similarity	NPD4233	Approved
0.622	Remote Similarity	NPD3882	Suspended
0.6218	Remote Similarity	NPD942	Approved
0.6213	Remote Similarity	NPD7473	Discontinued
0.6212	Remote Similarity	NPD164	Approved
0.621	Remote Similarity	NPD5347	Phase 2
0.621	Remote Similarity	NPD5346	Phase 2
0.6209	Remote Similarity	NPD6099	Approved
0.6209	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD6100	Approved
0.6203	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.62	Remote Similarity	NPD943	Approved
0.6197	Remote Similarity	NPD5126	Approved
0.6197	Remote Similarity	NPD5125	Phase 3
0.619	Remote Similarity	NPD5204	Approved

Structure

CID328997 OpenBabel06191716202D 38 41 0 0 1 0 0 0 0 0999 V2000 1.0255 4.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 4.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -3.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -2.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -2.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 3.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 1.4318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8271 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -2.4646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6525 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 -3.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.0003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0155 -1.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 -1.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -4.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -1.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 31 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 22 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 32 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 31 1 0 0 0 0 25 38 1 0 0 0 0 26 33 1 0 0 0 0 26 34 2 0 0 0 0 27 33 1 0 0 0 0 27 35 2 0 0 0 0 28 32 1 0 0 0 0 28 38 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 36 2 0 0 0 0 30 33 1 0 0 0 0 31 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10256066
ChEMBL	CHEMBL488004
ZINC

Physicochemical Properties

Molecular Weight:	518.30
ALogP:	2.7114
MLogP:	4.54
XLogP:	7.998
# Rotatable Bonds:	16
Polar Surface Area:	80.67
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	38

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