NPASS Natural Product

Natural Product: NPC475519

Natural Product ID:	NPC475519
Common Name:	Crotinsularin
IUPAC Name:	(1'R,2'R,3R,4'aR,6'R,8'aR)-5-(furan-3-yl)-1',6',8'a-trimethylspiro[2H-furan-3,5'-3,4,4a,6,7,8-hexahydro-2H-naphthalene]-1',2'-diol
Synonyms:	Crotinsularin
Molecular Formula:	C20H28O4
Standard InCHIKey:	ZHETXDMTDBQVIV-JPXWGHGXSA-N
Standard InCHI:	InChI=1S/C20H28O4/c1-13-6-8-18(2)16(4-5-17(21)19(18,3)22)20(13)10-15(24-12-20)14-7-9-23-11-14/h7,9-11,13,16-17,21-22H,4-6,8,12H2,1-3H3/t13-,16+,17-,18-,19+,20-/m1/s1
Canonical SMILES:	C[C@@H]1CC[C@@]2([C@@H]([C@@]31COC(=C3)c1ccoc1)CC[C@H]([C@]2(C)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
NPO21790	Croton insularis	Species	Euphorbiaceae	Eukaryota				PMID[15104505]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	148000	nM	DrugMatrix in vitro pharmacology data
NPT137	Cell Line	L1210	Mus musculus	IC50	=	128000	nM	17536859

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 NPC475519 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	199
0.1-0.2	927
0.2-0.3	2064
0.3-0.4	3737
0.4-0.5	7289
0.5-0.6	6851
0.6-0.7	8357
0.7-0.8	1316
0.8-0.85	145
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8811	High Similarity	NPC476946
0.8731	High Similarity	NPC290193
0.8593	High Similarity	NPC300098
0.8562	High Similarity	NPC5676
0.8497	Intermediate Similarity	NPC475967
0.8483	Intermediate Similarity	NPC52412
0.8467	Intermediate Similarity	NPC147340
0.8467	Intermediate Similarity	NPC271460
0.8462	Intermediate Similarity	NPC86800
0.8456	Intermediate Similarity	NPC195325
0.8431	Intermediate Similarity	NPC299038
0.84	Intermediate Similarity	NPC294803
0.84	Intermediate Similarity	NPC6815
0.8387	Intermediate Similarity	NPC188649
0.8387	Intermediate Similarity	NPC18986
0.838	Intermediate Similarity	NPC476947
0.8345	Intermediate Similarity	NPC67003
0.8344	Intermediate Similarity	NPC121995
0.8333	Intermediate Similarity	NPC211625
0.8333	Intermediate Similarity	NPC288602
0.8333	Intermediate Similarity	NPC472654
0.8333	Intermediate Similarity	NPC125182
0.8333	Intermediate Similarity	NPC283209
0.8333	Intermediate Similarity	NPC88841
0.8333	Intermediate Similarity	NPC69647
0.8323	Intermediate Similarity	NPC287559
0.8312	Intermediate Similarity	NPC472777
0.8312	Intermediate Similarity	NPC472778
0.8312	Intermediate Similarity	NPC472776
0.8312	Intermediate Similarity	NPC194499
0.8301	Intermediate Similarity	NPC44675
0.8301	Intermediate Similarity	NPC214541
0.8299	Intermediate Similarity	NPC243577
0.8289	Intermediate Similarity	NPC75906
0.8289	Intermediate Similarity	NPC268905
0.8276	Intermediate Similarity	NPC474722
0.8269	Intermediate Similarity	NPC200782
0.8267	Intermediate Similarity	NPC471007
0.8258	Intermediate Similarity	NPC474611
0.825	Intermediate Similarity	NPC294512
0.8243	Intermediate Similarity	NPC251865
0.8239	Intermediate Similarity	NPC218838
0.8239	Intermediate Similarity	NPC296558
0.8235	Intermediate Similarity	NPC57998
0.8235	Intermediate Similarity	NPC114880
0.8224	Intermediate Similarity	NPC18135
0.8219	Intermediate Similarity	NPC156077
0.8217	Intermediate Similarity	NPC472773
0.8217	Intermediate Similarity	NPC285567
0.8212	Intermediate Similarity	NPC470998
0.82	Intermediate Similarity	NPC255414
0.82	Intermediate Similarity	NPC221809
0.8194	Intermediate Similarity	NPC261597
0.8194	Intermediate Similarity	NPC304692
0.8194	Intermediate Similarity	NPC88007
0.8194	Intermediate Similarity	NPC46896
0.8182	Intermediate Similarity	NPC264943
0.8176	Intermediate Similarity	NPC472651
0.8176	Intermediate Similarity	NPC64568
0.817	Intermediate Similarity	NPC121615
0.817	Intermediate Similarity	NPC469503
0.817	Intermediate Similarity	NPC294511
0.8165	Intermediate Similarity	NPC276551
0.8158	Intermediate Similarity	NPC228842
0.8153	Intermediate Similarity	NPC68848
0.8153	Intermediate Similarity	NPC472771
0.8143	Intermediate Similarity	NPC279877
0.8141	Intermediate Similarity	NPC475226
0.8133	Intermediate Similarity	NPC97904
0.8129	Intermediate Similarity	NPC104736
0.8125	Intermediate Similarity	NPC271235
0.8125	Intermediate Similarity	NPC472652
0.8121	Intermediate Similarity	NPC476944
0.8117	Intermediate Similarity	NPC282445
0.8117	Intermediate Similarity	NPC178932
0.8117	Intermediate Similarity	NPC98206
0.8117	Intermediate Similarity	NPC237259
0.8117	Intermediate Similarity	NPC302054
0.8117	Intermediate Similarity	NPC34421
0.8117	Intermediate Similarity	NPC253201
0.8113	Intermediate Similarity	NPC470875
0.8113	Intermediate Similarity	NPC472141
0.8108	Intermediate Similarity	NPC263337
0.8108	Intermediate Similarity	NPC121158
0.8101	Intermediate Similarity	NPC292389
0.8101	Intermediate Similarity	NPC477405
0.8101	Intermediate Similarity	NPC469338
0.8101	Intermediate Similarity	NPC472139
0.8099	Intermediate Similarity	NPC61788
0.8098	Intermediate Similarity	NPC56953
0.8098	Intermediate Similarity	NPC176413
0.8095	Intermediate Similarity	NPC90296
0.8089	Intermediate Similarity	NPC335761
0.8089	Intermediate Similarity	NPC470789
0.8089	Intermediate Similarity	NPC472653
0.8079	Intermediate Similarity	NPC250228
0.8077	Intermediate Similarity	NPC195954
0.8077	Intermediate Similarity	NPC45101
0.8077	Intermediate Similarity	NPC36655
0.8077	Intermediate Similarity	NPC472772
0.8077	Intermediate Similarity	NPC187149
0.8075	Intermediate Similarity	NPC82602
0.8071	Intermediate Similarity	NPC290955
0.8065	Intermediate Similarity	NPC35000
0.8065	Intermediate Similarity	NPC92979
0.8065	Intermediate Similarity	NPC469336
0.8065	Intermediate Similarity	NPC75310
0.8063	Intermediate Similarity	NPC472774
0.8063	Intermediate Similarity	NPC472775
0.8054	Intermediate Similarity	NPC223415
0.8052	Intermediate Similarity	NPC476939
0.8052	Intermediate Similarity	NPC472672
0.8052	Intermediate Similarity	NPC476940
0.8052	Intermediate Similarity	NPC476201
0.805	Intermediate Similarity	NPC271657
0.805	Intermediate Similarity	NPC470940
0.805	Intermediate Similarity	NPC56358
0.805	Intermediate Similarity	NPC470182
0.805	Intermediate Similarity	NPC276735
0.805	Intermediate Similarity	NPC469849
0.8041	Intermediate Similarity	NPC205765
0.8039	Intermediate Similarity	NPC470997
0.8039	Intermediate Similarity	NPC212257
0.8039	Intermediate Similarity	NPC196846
0.8038	Intermediate Similarity	NPC82851
0.8038	Intermediate Similarity	NPC18347
0.8038	Intermediate Similarity	NPC117986
0.8038	Intermediate Similarity	NPC5079
0.8038	Intermediate Similarity	NPC329938
0.8038	Intermediate Similarity	NPC149896
0.8038	Intermediate Similarity	NPC69028
0.8038	Intermediate Similarity	NPC79571
0.8027	Intermediate Similarity	NPC90953
0.8026	Intermediate Similarity	NPC19747
0.8025	Intermediate Similarity	NPC475641
0.8025	Intermediate Similarity	NPC307383
0.8025	Intermediate Similarity	NPC140952
0.8025	Intermediate Similarity	NPC116639
0.8025	Intermediate Similarity	NPC475237
0.8014	Intermediate Similarity	NPC26532
0.8014	Intermediate Similarity	NPC473268
0.8013	Intermediate Similarity	NPC346
0.8013	Intermediate Similarity	NPC41880
0.8013	Intermediate Similarity	NPC62799
0.8012	Intermediate Similarity	NPC471397
0.8	Intermediate Similarity	NPC30222
0.8	Intermediate Similarity	NPC97574
0.8	Intermediate Similarity	NPC93172
0.8	Intermediate Similarity	NPC158525
0.7987	Intermediate Similarity	NPC20578
0.7987	Intermediate Similarity	NPC39986
0.7987	Intermediate Similarity	NPC234660
0.7987	Intermediate Similarity	NPC302369
0.7987	Intermediate Similarity	NPC62103
0.7987	Intermediate Similarity	NPC51568
0.7987	Intermediate Similarity	NPC134254
0.7975	Intermediate Similarity	NPC477402
0.7975	Intermediate Similarity	NPC8389
0.7963	Intermediate Similarity	NPC470995
0.7962	Intermediate Similarity	NPC7059
0.7962	Intermediate Similarity	NPC249021
0.7962	Intermediate Similarity	NPC81405
0.7961	Intermediate Similarity	NPC302987
0.795	Intermediate Similarity	NPC310572
0.795	Intermediate Similarity	NPC270312
0.795	Intermediate Similarity	NPC476850
0.795	Intermediate Similarity	NPC173516
0.795	Intermediate Similarity	NPC476861
0.795	Intermediate Similarity	NPC472282
0.7949	Intermediate Similarity	NPC476262
0.7949	Intermediate Similarity	NPC296807
0.7949	Intermediate Similarity	NPC155939
0.7949	Intermediate Similarity	NPC141538
0.7947	Intermediate Similarity	NPC41182
0.7943	Intermediate Similarity	NPC246392
0.7937	Intermediate Similarity	NPC261184
0.7937	Intermediate Similarity	NPC476857
0.7937	Intermediate Similarity	NPC476856
0.7937	Intermediate Similarity	NPC476858
0.7937	Intermediate Similarity	NPC123088
0.7935	Intermediate Similarity	NPC470996
0.7935	Intermediate Similarity	NPC246164
0.7935	Intermediate Similarity	NPC475777
0.7935	Intermediate Similarity	NPC33938
0.7933	Intermediate Similarity	NPC267632
0.7925	Intermediate Similarity	NPC470792
0.7925	Intermediate Similarity	NPC207978
0.7925	Intermediate Similarity	NPC211777
0.7925	Intermediate Similarity	NPC263432
0.7922	Intermediate Similarity	NPC477404
0.7922	Intermediate Similarity	NPC156189
0.7922	Intermediate Similarity	NPC196864
0.7922	Intermediate Similarity	NPC476122
0.7919	Intermediate Similarity	NPC20500
0.7911	Intermediate Similarity	NPC472823
0.7911	Intermediate Similarity	NPC472671
0.7911	Intermediate Similarity	NPC84349
0.7908	Intermediate Similarity	NPC476941
0.7908	Intermediate Similarity	NPC476942
0.7901	Intermediate Similarity	NPC472766

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475519 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	221
0.1-0.2	820
0.2-0.3	1974
0.3-0.4	2747
0.4-0.5	1966
0.5-0.6	1064
0.6-0.7	356
0.7-0.8	11
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8301	Intermediate Similarity	NPD5760	Phase 2
0.8301	Intermediate Similarity	NPD5761	Phase 2
0.7751	Intermediate Similarity	NPD8434	Phase 2
0.729	Intermediate Similarity	NPD4628	Phase 3
0.7251	Intermediate Similarity	NPD6765	Approved
0.7251	Intermediate Similarity	NPD6559	Discontinued
0.7251	Intermediate Similarity	NPD6764	Approved
0.7212	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6784	Approved
0.7086	Intermediate Similarity	NPD6785	Approved
0.7073	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD5494	Approved
0.6994	Remote Similarity	NPD6599	Discontinued
0.6988	Remote Similarity	NPD3882	Suspended
0.6957	Remote Similarity	NPD6273	Approved
0.6943	Remote Similarity	NPD2424	Discontinued
0.6919	Remote Similarity	NPD3818	Discontinued
0.6914	Remote Similarity	NPD920	Approved
0.6909	Remote Similarity	NPD1934	Approved
0.689	Remote Similarity	NPD4380	Phase 2
0.6883	Remote Similarity	NPD5735	Approved
0.6879	Remote Similarity	NPD1471	Phase 3
0.6867	Remote Similarity	NPD7819	Suspended
0.6867	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD2799	Discontinued
0.6824	Remote Similarity	NPD8127	Discontinued
0.6824	Remote Similarity	NPD1247	Approved
0.6815	Remote Similarity	NPD2796	Approved
0.6815	Remote Similarity	NPD1551	Phase 2
0.6792	Remote Similarity	NPD2800	Approved
0.679	Remote Similarity	NPD642	Clinical (unspecified phase)
0.679	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.679	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.679	Remote Similarity	NPD2532	Approved
0.679	Remote Similarity	NPD2534	Approved
0.679	Remote Similarity	NPD2533	Approved
0.6786	Remote Similarity	NPD4967	Phase 2
0.6786	Remote Similarity	NPD4965	Approved
0.6786	Remote Similarity	NPD4966	Approved
0.6782	Remote Similarity	NPD5844	Phase 1
0.6772	Remote Similarity	NPD5763	Approved
0.6772	Remote Similarity	NPD2346	Discontinued
0.6772	Remote Similarity	NPD5762	Approved
0.6772	Remote Similarity	NPD2344	Approved
0.6766	Remote Similarity	NPD2801	Approved
0.675	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD7075	Discontinued
0.6746	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD3749	Approved
0.673	Remote Similarity	NPD1549	Phase 2
0.6728	Remote Similarity	NPD6799	Approved
0.6727	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD3226	Approved
0.6726	Remote Similarity	NPD5402	Approved
0.6726	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD8404	Phase 2
0.671	Remote Similarity	NPD4140	Approved
0.6709	Remote Similarity	NPD2935	Discontinued
0.6707	Remote Similarity	NPD37	Approved
0.6707	Remote Similarity	NPD6801	Discontinued
0.6706	Remote Similarity	NPD919	Approved
0.6706	Remote Similarity	NPD6234	Discontinued
0.6705	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD6166	Phase 2
0.6705	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD8312	Approved
0.6685	Remote Similarity	NPD8313	Approved
0.6667	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6002	Phase 3
0.6667	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6005	Phase 3
0.6667	Remote Similarity	NPD6004	Phase 3
0.6647	Remote Similarity	NPD3926	Phase 2
0.6646	Remote Similarity	NPD7033	Discontinued
0.6628	Remote Similarity	NPD6959	Discontinued
0.6627	Remote Similarity	NPD3817	Phase 2
0.6626	Remote Similarity	NPD1511	Approved
0.6611	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD5403	Approved
0.6605	Remote Similarity	NPD2309	Approved
0.6604	Remote Similarity	NPD6100	Approved
0.6604	Remote Similarity	NPD6099	Approved
0.659	Remote Similarity	NPD6232	Discontinued
0.6588	Remote Similarity	NPD7768	Phase 2
0.6585	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD5401	Approved
0.6584	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD2313	Discontinued
0.6571	Remote Similarity	NPD7473	Discontinued
0.6561	Remote Similarity	NPD6355	Discontinued
0.6561	Remote Similarity	NPD447	Suspended
0.6558	Remote Similarity	NPD6832	Phase 2
0.6554	Remote Similarity	NPD7074	Phase 3
0.6548	Remote Similarity	NPD7411	Suspended
0.6545	Remote Similarity	NPD1512	Approved
0.6545	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD4110	Phase 3
0.6543	Remote Similarity	NPD3750	Approved
0.6541	Remote Similarity	NPD1510	Phase 2
0.6536	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD3751	Discontinued
0.6534	Remote Similarity	NPD7228	Approved
0.6532	Remote Similarity	NPD7199	Phase 2
0.6522	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD1607	Approved
0.6519	Remote Similarity	NPD6353	Approved
0.6516	Remote Similarity	NPD7095	Approved
0.6516	Remote Similarity	NPD3027	Phase 3
0.6513	Remote Similarity	NPD6696	Suspended
0.6513	Remote Similarity	NPD8651	Approved
0.6507	Remote Similarity	NPD7157	Approved
0.6497	Remote Similarity	NPD7054	Approved
0.6497	Remote Similarity	NPD1240	Approved
0.6497	Remote Similarity	NPD7047	Phase 3
0.6497	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD1613	Approved
0.6497	Remote Similarity	NPD4060	Phase 1
0.6497	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD2861	Phase 2
0.6494	Remote Similarity	NPD3787	Discontinued
0.6481	Remote Similarity	NPD1243	Approved
0.6478	Remote Similarity	NPD7097	Phase 1
0.6474	Remote Similarity	NPD3764	Approved
0.6474	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6461	Remote Similarity	NPD7472	Approved
0.6456	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD5124	Phase 1
0.6456	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD4908	Phase 1
0.6447	Remote Similarity	NPD5327	Phase 3
0.6442	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD7003	Approved
0.6441	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD4308	Phase 3
0.6438	Remote Similarity	NPD3748	Approved
0.6433	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD2798	Approved
0.6425	Remote Similarity	NPD6797	Phase 2
0.6424	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD6653	Approved
0.641	Remote Similarity	NPD4625	Phase 3
0.64	Remote Similarity	NPD4665	Approved
0.64	Remote Similarity	NPD1778	Approved
0.64	Remote Similarity	NPD4111	Phase 1
0.6393	Remote Similarity	NPD8150	Discontinued
0.6392	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD3620	Phase 2
0.6391	Remote Similarity	NPD7028	Phase 2
0.6389	Remote Similarity	NPD7240	Approved
0.6389	Remote Similarity	NPD7251	Discontinued
0.6386	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD3972	Approved
0.6382	Remote Similarity	NPD1608	Approved
0.6382	Remote Similarity	NPD9717	Approved
0.638	Remote Similarity	NPD6674	Discontinued
0.6369	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5058	Phase 3
0.6364	Remote Similarity	NPD2797	Approved
0.6364	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1203	Approved
0.6364	Remote Similarity	NPD7236	Approved
0.6354	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD7808	Phase 3
0.6348	Remote Similarity	NPD7799	Discontinued
0.634	Remote Similarity	NPD4749	Approved
0.6335	Remote Similarity	NPD5588	Approved
0.6333	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD5585	Approved
0.6331	Remote Similarity	NPD2649	Approved
0.6331	Remote Similarity	NPD7458	Discontinued
0.6331	Remote Similarity	NPD2651	Approved
0.6328	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD5647	Approved
0.6316	Remote Similarity	NPD6844	Discontinued
0.6316	Remote Similarity	NPD1091	Approved
0.6316	Remote Similarity	NPD1610	Phase 2
0.6307	Remote Similarity	NPD7229	Phase 3
0.6307	Remote Similarity	NPD5710	Approved
0.6307	Remote Similarity	NPD5711	Approved
0.6303	Remote Similarity	NPD2677	Approved
0.6302	Remote Similarity	NPD3057	Approved
0.6299	Remote Similarity	NPD1876	Approved
0.6298	Remote Similarity	NPD7685	Pre-registration
0.6291	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD4307	Phase 2

Structure

NPC475519 OpenBabel07101718312D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4432 2.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 3.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 3.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 6 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 6 0 0 0 16 20 1 0 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 19 1 1 0 0 0 19 3 1 6 0 0 0 19 22 1 0 0 0 0 20 10 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21578051
ChEMBL	CHEMBL507194
ZINC

Physicochemical Properties

Molecular Weight:	332.20
ALogP:	-0.9015
MLogP:	3.22
XLogP:	3.426
# Rotatable Bonds:	6
Polar Surface Area:	62.83
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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