NPASS Natural Product

Natural Product: NPC97740

Natural Product ID:	NPC97740
Common Name:	Irciformonin B
IUPAC Name:	(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one
Synonyms:	Irciformonin B
Molecular Formula:	C22H32O5
Standard InCHIKey:	RUOCTYFLHGRTMP-LKYGDWGJSA-N
Standard InCHI:	InChI=1S/C22H32O5/c1-16(5-4-6-18-10-12-26-15-18)13-19(23)14-17(2)7-8-20(24)22(3)11-9-21(25)27-22/h5,10,12,14-15,19-20,23-24H,4,6-9,11,13H2,1-3H3/b16-5+,17-14+/t19-,20+,22-/m0/s1
Canonical SMILES:	O=C1CC[C@@](O1)(C)[C@@H](CC/C(=C/[C@H](C/C(=C/CCc1cocc1)/C)O)/C)O
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
NPO30704	Ircinia	Genus	Irciniidae	Eukaryota				PMID[21902186]
NPO30735	Ircinia formosana	Species	Irciniidae	Eukaryota				PMID[21902186]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	=	7800	nM	21902186
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	=	40	nM	21902186
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1000	nM	21902186
NPT2	Others	Unspecified		IC50	=	6400	nM	21902186

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 NPC97740 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	179
0.1-0.2	758
0.2-0.3	2143
0.3-0.4	4999
0.4-0.5	8402
0.5-0.6	6122
0.6-0.7	7371
0.7-0.8	797
0.8-0.85	80
0.85-0.9	23
0.9-0.95	13
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9919	High Similarity	NPC17681
0.984	High Similarity	NPC45358
0.944	High Similarity	NPC471554
0.944	High Similarity	NPC471501
0.944	High Similarity	NPC473355
0.944	High Similarity	NPC137570
0.944	High Similarity	NPC471573
0.9134	High Similarity	NPC476016
0.9127	High Similarity	NPC471559
0.9062	High Similarity	NPC474438
0.9062	High Similarity	NPC474279
0.9055	High Similarity	NPC329922
0.9055	High Similarity	NPC474260
0.9055	High Similarity	NPC81912
0.9055	High Similarity	NPC329694
0.8984	High Similarity	NPC474830
0.8976	High Similarity	NPC75557
0.8976	High Similarity	NPC71274
0.8828	High Similarity	NPC474829
0.8819	High Similarity	NPC476351
0.8819	High Similarity	NPC475818
0.8788	High Similarity	NPC471544
0.8788	High Similarity	NPC471545
0.8788	High Similarity	NPC473344
0.874	High Similarity	NPC289911
0.874	High Similarity	NPC283284
0.874	High Similarity	NPC471549
0.874	High Similarity	NPC473379
0.8731	High Similarity	NPC14650
0.873	High Similarity	NPC474817
0.8667	High Similarity	NPC303217
0.8661	High Similarity	NPC474136
0.8657	High Similarity	NPC288209
0.864	High Similarity	NPC208906
0.864	High Similarity	NPC144745
0.8582	High Similarity	NPC474426
0.8582	High Similarity	NPC474425
0.8582	High Similarity	NPC474407
0.8478	Intermediate Similarity	NPC90953
0.8478	Intermediate Similarity	NPC107571
0.8467	Intermediate Similarity	NPC186626
0.8467	Intermediate Similarity	NPC473268
0.844	Intermediate Similarity	NPC218712
0.844	Intermediate Similarity	NPC307346
0.844	Intermediate Similarity	NPC137295
0.844	Intermediate Similarity	NPC261733
0.844	Intermediate Similarity	NPC267004
0.8387	Intermediate Similarity	NPC26157
0.8387	Intermediate Similarity	NPC1811
0.8359	Intermediate Similarity	NPC473969
0.8356	Intermediate Similarity	NPC474219
0.8356	Intermediate Similarity	NPC474378
0.831	Intermediate Similarity	NPC251865
0.8276	Intermediate Similarity	NPC69647
0.8276	Intermediate Similarity	NPC125182
0.8264	Intermediate Similarity	NPC250228
0.8243	Intermediate Similarity	NPC141538
0.8243	Intermediate Similarity	NPC296807
0.8243	Intermediate Similarity	NPC155939
0.8239	Intermediate Similarity	NPC254198
0.8239	Intermediate Similarity	NPC80635
0.8231	Intermediate Similarity	NPC268905
0.8207	Intermediate Similarity	NPC7388
0.8203	Intermediate Similarity	NPC131801
0.8201	Intermediate Similarity	NPC170604
0.8201	Intermediate Similarity	NPC215109
0.82	Intermediate Similarity	NPC472779
0.8194	Intermediate Similarity	NPC104924
0.8189	Intermediate Similarity	NPC28054
0.8182	Intermediate Similarity	NPC65735
0.8182	Intermediate Similarity	NPC243269
0.8182	Intermediate Similarity	NPC188377
0.8169	Intermediate Similarity	NPC121158
0.8168	Intermediate Similarity	NPC263870
0.8162	Intermediate Similarity	NPC89133
0.816	Intermediate Similarity	NPC105249
0.8151	Intermediate Similarity	NPC234494
0.8145	Intermediate Similarity	NPC177331
0.8138	Intermediate Similarity	NPC255414
0.8133	Intermediate Similarity	NPC36655
0.8133	Intermediate Similarity	NPC472776
0.8133	Intermediate Similarity	NPC472778
0.8133	Intermediate Similarity	NPC470118
0.8133	Intermediate Similarity	NPC197137
0.8133	Intermediate Similarity	NPC261597
0.8133	Intermediate Similarity	NPC472777
0.8121	Intermediate Similarity	NPC44675
0.8121	Intermediate Similarity	NPC214541
0.8108	Intermediate Similarity	NPC33938
0.8108	Intermediate Similarity	NPC44577
0.8095	Intermediate Similarity	NPC196846
0.8092	Intermediate Similarity	NPC79557
0.8092	Intermediate Similarity	NPC1848
0.8092	Intermediate Similarity	NPC470792
0.8088	Intermediate Similarity	NPC21460
0.8079	Intermediate Similarity	NPC475967
0.8069	Intermediate Similarity	NPC346
0.8067	Intermediate Similarity	NPC469485
0.8065	Intermediate Similarity	NPC473356
0.8065	Intermediate Similarity	NPC471521
0.8045	Intermediate Similarity	NPC118853
0.803	Intermediate Similarity	NPC477967
0.8028	Intermediate Similarity	NPC67003
0.8027	Intermediate Similarity	NPC195325
0.8027	Intermediate Similarity	NPC472654
0.8026	Intermediate Similarity	NPC477402
0.8014	Intermediate Similarity	NPC216755
0.8014	Intermediate Similarity	NPC471174
0.8013	Intermediate Similarity	NPC45101
0.8013	Intermediate Similarity	NPC173544
0.8013	Intermediate Similarity	NPC299038
0.8013	Intermediate Similarity	NPC187149
0.8	Intermediate Similarity	NPC187547
0.8	Intermediate Similarity	NPC95567
0.8	Intermediate Similarity	NPC319140
0.8	Intermediate Similarity	NPC5676
0.8	Intermediate Similarity	NPC92979
0.8	Intermediate Similarity	NPC21831
0.7987	Intermediate Similarity	NPC294511
0.7987	Intermediate Similarity	NPC75906
0.7987	Intermediate Similarity	NPC121615
0.7987	Intermediate Similarity	NPC470996
0.7986	Intermediate Similarity	NPC106247
0.7974	Intermediate Similarity	NPC200782
0.7973	Intermediate Similarity	NPC470997
0.7971	Intermediate Similarity	NPC471817
0.7961	Intermediate Similarity	NPC472671
0.7961	Intermediate Similarity	NPC84349
0.7961	Intermediate Similarity	NPC475226
0.7945	Intermediate Similarity	NPC475864
0.7941	Intermediate Similarity	NPC207294
0.7941	Intermediate Similarity	NPC112706
0.7939	Intermediate Similarity	NPC4898
0.7933	Intermediate Similarity	NPC34421
0.7933	Intermediate Similarity	NPC98206
0.7933	Intermediate Similarity	NPC237259
0.7933	Intermediate Similarity	NPC57998
0.7931	Intermediate Similarity	NPC476944
0.7929	Intermediate Similarity	NPC476947
0.7926	Intermediate Similarity	NPC138139
0.7926	Intermediate Similarity	NPC46536
0.7922	Intermediate Similarity	NPC283209
0.7919	Intermediate Similarity	NPC18135
0.7917	Intermediate Similarity	NPC184053
0.7908	Intermediate Similarity	NPC470789
0.7905	Intermediate Similarity	NPC471001
0.7905	Intermediate Similarity	NPC470998
0.7902	Intermediate Similarity	NPC90296
0.7902	Intermediate Similarity	NPC282973
0.7899	Intermediate Similarity	NPC298190
0.7895	Intermediate Similarity	NPC475066
0.7895	Intermediate Similarity	NPC470119
0.7895	Intermediate Similarity	NPC194499
0.7895	Intermediate Similarity	NPC214495
0.7885	Intermediate Similarity	NPC472651
0.7881	Intermediate Similarity	NPC264943
0.7877	Intermediate Similarity	NPC195920
0.7877	Intermediate Similarity	NPC34056
0.7871	Intermediate Similarity	NPC123088
0.7868	Intermediate Similarity	NPC83178
0.7862	Intermediate Similarity	NPC470741
0.7862	Intermediate Similarity	NPC476946
0.7862	Intermediate Similarity	NPC267632
0.7862	Intermediate Similarity	NPC223415
0.7862	Intermediate Similarity	NPC243577
0.7857	Intermediate Similarity	NPC263432
0.7857	Intermediate Similarity	NPC329938
0.7852	Intermediate Similarity	NPC228842
0.7852	Intermediate Similarity	NPC179354
0.7847	Intermediate Similarity	NPC205765
0.7843	Intermediate Similarity	NPC477403
0.7843	Intermediate Similarity	NPC262872
0.7838	Intermediate Similarity	NPC471007
0.7838	Intermediate Similarity	NPC471618
0.7838	Intermediate Similarity	NPC474220
0.7838	Intermediate Similarity	NPC474255
0.7834	Intermediate Similarity	NPC271235
0.7834	Intermediate Similarity	NPC472652
0.7821	Intermediate Similarity	NPC472141
0.7815	Intermediate Similarity	NPC253201
0.7815	Intermediate Similarity	NPC302054
0.7815	Intermediate Similarity	NPC282445
0.7808	Intermediate Similarity	NPC86935
0.7806	Intermediate Similarity	NPC198047
0.7806	Intermediate Similarity	NPC477405
0.7806	Intermediate Similarity	NPC285567
0.7806	Intermediate Similarity	NPC472773
0.7801	Intermediate Similarity	NPC159786
0.7801	Intermediate Similarity	NPC158525
0.7801	Intermediate Similarity	NPC92941
0.78	Intermediate Similarity	NPC116717
0.78	Intermediate Similarity	NPC291150
0.7794	Intermediate Similarity	NPC23086
0.7792	Intermediate Similarity	NPC335761
0.7786	Intermediate Similarity	NPC214097
0.7786	Intermediate Similarity	NPC218838
0.7785	Intermediate Similarity	NPC474270
0.7785	Intermediate Similarity	NPC475904
0.7785	Intermediate Similarity	NPC82602
0.7778	Intermediate Similarity	NPC7059

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97740 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	734
0.2-0.3	2064
0.3-0.4	2633
0.4-0.5	2170
0.5-0.6	1064
0.6-0.7	296
0.7-0.8	15
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
0.7793	Intermediate Similarity	NPD4628	Phase 3
0.7647	Intermediate Similarity	NPD5761	Phase 2
0.7647	Intermediate Similarity	NPD5760	Phase 2
0.7262	Intermediate Similarity	NPD8434	Phase 2
0.7259	Intermediate Similarity	NPD9092	Discovery
0.7248	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD5647	Approved
0.7095	Intermediate Similarity	NPD7033	Discontinued
0.7089	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD9545	Approved
0.7063	Intermediate Similarity	NPD7075	Discontinued
0.7059	Intermediate Similarity	NPD6799	Approved
0.7025	Intermediate Similarity	NPD6801	Discontinued
0.7007	Intermediate Similarity	NPD6355	Discontinued
0.6964	Remote Similarity	NPD6764	Approved
0.6964	Remote Similarity	NPD6765	Approved
0.695	Remote Similarity	NPD9717	Approved
0.6948	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD9494	Approved
0.6928	Remote Similarity	NPD3887	Approved
0.6928	Remote Similarity	NPD2354	Approved
0.6923	Remote Similarity	NPD920	Approved
0.6923	Remote Similarity	NPD5403	Approved
0.6918	Remote Similarity	NPD6798	Discontinued
0.6918	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD6599	Discontinued
0.6897	Remote Similarity	NPD6832	Phase 2
0.6894	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD6005	Phase 3
0.6887	Remote Similarity	NPD6002	Phase 3
0.6887	Remote Similarity	NPD6004	Phase 3
0.6887	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD2344	Approved
0.6864	Remote Similarity	NPD6559	Discontinued
0.6846	Remote Similarity	NPD6653	Approved
0.6831	Remote Similarity	NPD1608	Approved
0.6821	Remote Similarity	NPD1551	Phase 2
0.6807	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD3764	Approved
0.6802	Remote Similarity	NPD6784	Approved
0.6802	Remote Similarity	NPD6785	Approved
0.6795	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD5401	Approved
0.679	Remote Similarity	NPD3882	Suspended
0.6779	Remote Similarity	NPD447	Suspended
0.6774	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD6233	Phase 2
0.6757	Remote Similarity	NPD4062	Phase 3
0.6755	Remote Similarity	NPD4308	Phase 3
0.6755	Remote Similarity	NPD2799	Discontinued
0.675	Remote Similarity	NPD7411	Suspended
0.6748	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3749	Approved
0.6741	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD1549	Phase 2
0.6728	Remote Similarity	NPD5402	Approved
0.6726	Remote Similarity	NPD3818	Discontinued
0.671	Remote Similarity	NPD2309	Approved
0.6707	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD919	Approved
0.669	Remote Similarity	NPD1203	Approved
0.669	Remote Similarity	NPD2797	Approved
0.6689	Remote Similarity	NPD3268	Approved
0.6689	Remote Similarity	NPD2313	Discontinued
0.6688	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD4380	Phase 2
0.6667	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2353	Approved
0.6667	Remote Similarity	NPD230	Phase 1
0.6667	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7819	Suspended
0.6646	Remote Similarity	NPD6273	Approved
0.6645	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD7843	Approved
0.6625	Remote Similarity	NPD7458	Discontinued
0.662	Remote Similarity	NPD17	Approved
0.6605	Remote Similarity	NPD1934	Approved
0.6601	Remote Similarity	NPD2796	Approved
0.6594	Remote Similarity	NPD1241	Discontinued
0.6593	Remote Similarity	NPD2684	Approved
0.6588	Remote Similarity	NPD5844	Phase 1
0.6582	Remote Similarity	NPD2533	Approved
0.6582	Remote Similarity	NPD2534	Approved
0.6582	Remote Similarity	NPD2532	Approved
0.6581	Remote Similarity	NPD1243	Approved
0.6579	Remote Similarity	NPD7097	Phase 1
0.6575	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD6362	Approved
0.657	Remote Similarity	NPD7685	Pre-registration
0.6564	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD7440	Discontinued
0.6558	Remote Similarity	NPD5763	Approved
0.6558	Remote Similarity	NPD5762	Approved
0.6541	Remote Similarity	NPD5049	Phase 3
0.6538	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD3750	Approved
0.6531	Remote Similarity	NPD1019	Discontinued
0.6529	Remote Similarity	NPD2163	Approved
0.6529	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD3817	Phase 2
0.6522	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD3226	Approved
0.6519	Remote Similarity	NPD1358	Approved
0.6516	Remote Similarity	NPD2424	Discontinued
0.6514	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.651	Remote Similarity	NPD7095	Approved
0.6503	Remote Similarity	NPD1778	Approved
0.65	Remote Similarity	NPD7157	Approved
0.65	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD6190	Approved
0.6494	Remote Similarity	NPD2935	Discontinued
0.6494	Remote Similarity	NPD2240	Approved
0.6494	Remote Similarity	NPD2239	Approved
0.6491	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.649	Remote Similarity	NPD4307	Phase 2
0.649	Remote Similarity	NPD1240	Approved
0.6485	Remote Similarity	NPD7768	Phase 2
0.6483	Remote Similarity	NPD3972	Approved
0.6479	Remote Similarity	NPD1894	Discontinued
0.6478	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD4661	Approved
0.6478	Remote Similarity	NPD4662	Approved
0.6467	Remote Similarity	NPD411	Approved
0.6463	Remote Similarity	NPD2801	Approved
0.6458	Remote Similarity	NPD3496	Discontinued
0.6454	Remote Similarity	NPD9493	Approved
0.6453	Remote Similarity	NPD7074	Phase 3
0.6452	Remote Similarity	NPD2346	Discontinued
0.6452	Remote Similarity	NPD1471	Phase 3
0.6447	Remote Similarity	NPD1933	Approved
0.6442	Remote Similarity	NPD6385	Approved
0.6442	Remote Similarity	NPD6386	Approved
0.6433	Remote Similarity	NPD4110	Phase 3
0.6433	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD1247	Approved
0.6429	Remote Similarity	NPD7199	Phase 2
0.6429	Remote Similarity	NPD1510	Phase 2
0.6429	Remote Similarity	NPD8127	Discontinued
0.6424	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD2067	Discontinued
0.6412	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6412	Remote Similarity	NPD6166	Phase 2
0.641	Remote Similarity	NPD4534	Discontinued
0.641	Remote Similarity	NPD5958	Discontinued
0.641	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD1607	Approved
0.64	Remote Similarity	NPD8313	Approved
0.64	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.64	Remote Similarity	NPD8312	Approved
0.6397	Remote Similarity	NPD290	Approved
0.6397	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD7054	Approved
0.6395	Remote Similarity	NPD3225	Approved
0.6391	Remote Similarity	NPD6808	Phase 2
0.6386	Remote Similarity	NPD4966	Approved
0.6386	Remote Similarity	NPD4965	Approved
0.6386	Remote Similarity	NPD4967	Phase 2
0.6382	Remote Similarity	NPD3140	Approved
0.6382	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD3142	Approved
0.637	Remote Similarity	NPD1481	Phase 2
0.6369	Remote Similarity	NPD5494	Approved
0.6364	Remote Similarity	NPD8455	Phase 2
0.6364	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD7472	Approved
0.6352	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD3267	Approved
0.6351	Remote Similarity	NPD3266	Approved
0.635	Remote Similarity	NPD2182	Approved
0.6343	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD958	Approved
0.634	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.634	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.634	Remote Similarity	NPD5124	Phase 1
0.634	Remote Similarity	NPD4340	Discontinued
0.6335	Remote Similarity	NPD2186	Approved
0.6333	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD3134	Approved
0.6323	Remote Similarity	NPD3748	Approved
0.6319	Remote Similarity	NPD2651	Approved
0.6319	Remote Similarity	NPD2649	Approved
0.6316	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.631	Remote Similarity	NPD6234	Discontinued
0.6309	Remote Similarity	NPD2798	Approved
0.6303	Remote Similarity	NPD7577	Discontinued
0.6301	Remote Similarity	NPD1091	Approved
0.6301	Remote Similarity	NPD1535	Discovery
0.6301	Remote Similarity	NPD7286	Phase 2
0.6289	Remote Similarity	NPD8404	Phase 2
0.6286	Remote Similarity	NPD7251	Discontinued

Structure

CID97740 OpenBabel06191715432D 27 28 0 0 1 0 0 0 0 0999 V2000 -6.2186 3.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 3.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9507 2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0846 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8167 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0077 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3167 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6257 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 2.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8167 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 2.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1564 1.9877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8910 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 0.9877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4866 3.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 2.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3167 -0.5512 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 16 1 0 0 0 0 2 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 19 23 1 6 0 0 0 20 22 1 0 0 0 0 20 24 1 1 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 3 1 6 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54669792
ChEMBL	CHEMBL1823118
ZINC

Physicochemical Properties

Molecular Weight:	376.22
ALogP:	1.1616
MLogP:	3.33
XLogP:	2.828
# Rotatable Bonds:	15
Polar Surface Area:	79.9
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	27

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