NPASS Natural Product

Natural Product: NPC170604

Natural Product ID:	NPC170604
Common Name:	(5Z)-5-[(2S,6Z,8E)-2,6-Dimethyl-9-[(7S)-7-Methyl-5,6-Dihydro-4H-1-Benzofuran-7-Yl]Nona-6,8-Dienylidene]-4-Hydroxy-3-Methylfuran-2-One
IUPAC Name:	(5Z)-5-[(2S,6Z,8E)-2,6-dimethyl-9-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one
Synonyms:
Molecular Formula:	C25H32O4
Standard InCHIKey:	PRWPWIZPRXATNU-IXYXHDSFSA-N
Standard InCHI:	InChI=1S/C25H32O4/c1-17(8-5-9-18(2)16-21-22(26)19(3)24(27)29-21)10-6-13-25(4)14-7-11-20-12-15-28-23(20)25/h6,10,12-13,15-16,18,26H,5,7-9,11,14H2,1-4H3/b13-6+,17-10-,21-16-/t18-,25+/m0/s1
Canonical SMILES:	C/C(=C/C=C/[C@]1(C)CCCc2c1occ2)/CCC[C@@H](/C=C/1OC(=O)C(=C1O)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
NPO32608	ircinia sp.	Species	Irciniidae	Eukaryota		Okinawan		PMID[12608859]

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
NPT91	Cell Line	KB	Homo sapiens	IC50	>=	1	ug/ml	23398362

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 NPC170604 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	174
0.1-0.2	956
0.2-0.3	1824
0.3-0.4	4299
0.4-0.5	8348
0.5-0.6	4947
0.6-0.7	8327
0.7-0.8	1859
0.8-0.85	130
0.85-0.9	20
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC215109
0.907	High Similarity	NPC75557
0.907	High Similarity	NPC71274
0.9008	High Similarity	NPC474438
0.9008	High Similarity	NPC474279
0.8915	High Similarity	NPC476351
0.8881	High Similarity	NPC473982
0.8855	High Similarity	NPC329694
0.8855	High Similarity	NPC474260
0.8855	High Similarity	NPC329922
0.8855	High Similarity	NPC81912
0.8837	High Similarity	NPC289911
0.8837	High Similarity	NPC283284
0.8788	High Similarity	NPC476016
0.876	High Similarity	NPC474136
0.8705	High Similarity	NPC202260
0.8626	High Similarity	NPC475818
0.8623	High Similarity	NPC303217
0.8605	High Similarity	NPC473969
0.8571	High Similarity	NPC294511
0.8571	High Similarity	NPC121615
0.8562	High Similarity	NPC228842
0.8561	High Similarity	NPC118853
0.8561	High Similarity	NPC307401
0.8507	High Similarity	NPC474830
0.8483	Intermediate Similarity	NPC71821
0.845	Intermediate Similarity	NPC131801
0.8444	Intermediate Similarity	NPC329707
0.8444	Intermediate Similarity	NPC207294
0.8444	Intermediate Similarity	NPC112706
0.844	Intermediate Similarity	NPC107571
0.8433	Intermediate Similarity	NPC138139
0.8433	Intermediate Similarity	NPC46536
0.8425	Intermediate Similarity	NPC93666
0.8421	Intermediate Similarity	NPC243269
0.8421	Intermediate Similarity	NPC188377
0.8421	Intermediate Similarity	NPC65735
0.8406	Intermediate Similarity	NPC293253
0.8403	Intermediate Similarity	NPC218712
0.8403	Intermediate Similarity	NPC267004
0.8403	Intermediate Similarity	NPC307346
0.8403	Intermediate Similarity	NPC261733
0.8397	Intermediate Similarity	NPC474817
0.8394	Intermediate Similarity	NPC89133
0.8385	Intermediate Similarity	NPC21831
0.8385	Intermediate Similarity	NPC187547
0.8382	Intermediate Similarity	NPC59502
0.838	Intermediate Similarity	NPC473983
0.838	Intermediate Similarity	NPC148374
0.838	Intermediate Similarity	NPC201370
0.8358	Intermediate Similarity	NPC473885
0.8358	Intermediate Similarity	NPC471074
0.8358	Intermediate Similarity	NPC179354
0.8358	Intermediate Similarity	NPC474829
0.8346	Intermediate Similarity	NPC16922
0.8345	Intermediate Similarity	NPC56731
0.8344	Intermediate Similarity	NPC88007
0.8344	Intermediate Similarity	NPC7059
0.8344	Intermediate Similarity	NPC194499
0.8333	Intermediate Similarity	NPC97566
0.8311	Intermediate Similarity	NPC212257
0.8308	Intermediate Similarity	NPC144745
0.8308	Intermediate Similarity	NPC208906
0.8308	Intermediate Similarity	NPC217180
0.8308	Intermediate Similarity	NPC312525
0.8298	Intermediate Similarity	NPC278832
0.8298	Intermediate Similarity	NPC64157
0.8298	Intermediate Similarity	NPC473268
0.8289	Intermediate Similarity	NPC84349
0.8286	Intermediate Similarity	NPC159786
0.8248	Intermediate Similarity	NPC208389
0.8244	Intermediate Similarity	NPC243704
0.8243	Intermediate Similarity	NPC234494
0.8235	Intermediate Similarity	NPC8389
0.8235	Intermediate Similarity	NPC83178
0.8235	Intermediate Similarity	NPC290955
0.8224	Intermediate Similarity	NPC195954
0.8222	Intermediate Similarity	NPC471559
0.8201	Intermediate Similarity	NPC196979
0.8201	Intermediate Similarity	NPC15083
0.8201	Intermediate Similarity	NPC97740
0.8201	Intermediate Similarity	NPC470976
0.8201	Intermediate Similarity	NPC470977
0.8201	Intermediate Similarity	NPC471817
0.82	Intermediate Similarity	NPC33938
0.8182	Intermediate Similarity	NPC68848
0.8182	Intermediate Similarity	NPC79571
0.8182	Intermediate Similarity	NPC90953
0.8175	Intermediate Similarity	NPC279877
0.8175	Intermediate Similarity	NPC26532
0.8162	Intermediate Similarity	NPC23086
0.8162	Intermediate Similarity	NPC74612
0.8156	Intermediate Similarity	NPC14650
0.8156	Intermediate Similarity	NPC476947
0.8154	Intermediate Similarity	NPC205523
0.8143	Intermediate Similarity	NPC474425
0.8143	Intermediate Similarity	NPC218838
0.8143	Intermediate Similarity	NPC474407
0.8143	Intermediate Similarity	NPC474426
0.8143	Intermediate Similarity	NPC470740
0.8138	Intermediate Similarity	NPC263337
0.8134	Intermediate Similarity	NPC477967
0.8129	Intermediate Similarity	NPC88841
0.8129	Intermediate Similarity	NPC17681
0.8129	Intermediate Similarity	NPC136340
0.8129	Intermediate Similarity	NPC282230
0.8129	Intermediate Similarity	NPC285567
0.8129	Intermediate Similarity	NPC288602
0.8129	Intermediate Similarity	NPC283209
0.8129	Intermediate Similarity	NPC183348
0.8125	Intermediate Similarity	NPC56197
0.8117	Intermediate Similarity	NPC287559
0.8112	Intermediate Similarity	NPC472376
0.8108	Intermediate Similarity	NPC224418
0.8102	Intermediate Similarity	NPC246392
0.8099	Intermediate Similarity	NPC146872
0.8095	Intermediate Similarity	NPC34056
0.8085	Intermediate Similarity	NPC288209
0.8082	Intermediate Similarity	NPC254198
0.8079	Intermediate Similarity	NPC246164
0.8077	Intermediate Similarity	NPC261184
0.8071	Intermediate Similarity	NPC45358
0.8067	Intermediate Similarity	NPC470997
0.8065	Intermediate Similarity	NPC18986
0.8065	Intermediate Similarity	NPC188649
0.8058	Intermediate Similarity	NPC66246
0.8058	Intermediate Similarity	NPC170546
0.8054	Intermediate Similarity	NPC113428
0.8054	Intermediate Similarity	NPC61284
0.8043	Intermediate Similarity	NPC477966
0.8043	Intermediate Similarity	NPC477040
0.8043	Intermediate Similarity	NPC477123
0.8041	Intermediate Similarity	NPC104924
0.8041	Intermediate Similarity	NPC233763
0.8039	Intermediate Similarity	NPC104736
0.8039	Intermediate Similarity	NPC41880
0.8038	Intermediate Similarity	NPC296558
0.803	Intermediate Similarity	NPC227660
0.8029	Intermediate Similarity	NPC88403
0.8028	Intermediate Similarity	NPC265793
0.8025	Intermediate Similarity	NPC277618
0.8015	Intermediate Similarity	NPC477965
0.8015	Intermediate Similarity	NPC178382
0.8015	Intermediate Similarity	NPC477038
0.8015	Intermediate Similarity	NPC150895
0.8014	Intermediate Similarity	NPC121158
0.8	Intermediate Similarity	NPC69647
0.8	Intermediate Similarity	NPC473379
0.8	Intermediate Similarity	NPC298190
0.8	Intermediate Similarity	NPC61788
0.8	Intermediate Similarity	NPC477645
0.8	Intermediate Similarity	NPC317217
0.8	Intermediate Similarity	NPC125182
0.8	Intermediate Similarity	NPC475092
0.8	Intermediate Similarity	NPC471549
0.7987	Intermediate Similarity	NPC255414
0.7987	Intermediate Similarity	NPC308799
0.7987	Intermediate Similarity	NPC216755
0.7987	Intermediate Similarity	NPC471174
0.7987	Intermediate Similarity	NPC304692
0.7984	Intermediate Similarity	NPC105249
0.7975	Intermediate Similarity	NPC310572
0.7974	Intermediate Similarity	NPC296807
0.7974	Intermediate Similarity	NPC155939
0.7974	Intermediate Similarity	NPC141538
0.7974	Intermediate Similarity	NPC25351
0.7973	Intermediate Similarity	NPC469642
0.7973	Intermediate Similarity	NPC247221
0.7973	Intermediate Similarity	NPC290038
0.7972	Intermediate Similarity	NPC204592
0.7971	Intermediate Similarity	NPC473355
0.7971	Intermediate Similarity	NPC471554
0.7971	Intermediate Similarity	NPC471573
0.7971	Intermediate Similarity	NPC137570
0.7971	Intermediate Similarity	NPC471501
0.797	Intermediate Similarity	NPC254958
0.797	Intermediate Similarity	NPC291619
0.797	Intermediate Similarity	NPC293424
0.7959	Intermediate Similarity	NPC80635
0.7959	Intermediate Similarity	NPC476946
0.7959	Intermediate Similarity	NPC267632
0.7958	Intermediate Similarity	NPC106247
0.7955	Intermediate Similarity	NPC476031
0.7955	Intermediate Similarity	NPC79202
0.7955	Intermediate Similarity	NPC476014
0.7955	Intermediate Similarity	NPC59035
0.7949	Intermediate Similarity	NPC471003
0.7935	Intermediate Similarity	NPC474611
0.7929	Intermediate Similarity	NPC476925
0.7923	Intermediate Similarity	NPC26157
0.7923	Intermediate Similarity	NPC1811
0.7919	Intermediate Similarity	NPC346
0.7917	Intermediate Similarity	NPC186626
0.7917	Intermediate Similarity	NPC42400
0.7914	Intermediate Similarity	NPC477039
0.7914	Intermediate Similarity	NPC327527
0.7914	Intermediate Similarity	NPC476917
0.7911	Intermediate Similarity	NPC121995
0.7911	Intermediate Similarity	NPC475779
0.791	Intermediate Similarity	NPC4898

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC170604 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	189
0.1-0.2	800
0.2-0.3	1399
0.3-0.4	2329
0.4-0.5	2424
0.5-0.6	1405
0.6-0.7	507
0.7-0.8	107
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
0.8182	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD4628	Phase 3
0.7708	Intermediate Similarity	NPD6355	Discontinued
0.7671	Intermediate Similarity	NPD2799	Discontinued
0.7606	Intermediate Similarity	NPD6832	Phase 2
0.7597	Intermediate Similarity	NPD7458	Discontinued
0.7584	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD8434	Phase 2
0.7554	Intermediate Similarity	NPD9717	Approved
0.75	Intermediate Similarity	NPD2313	Discontinued
0.747	Intermediate Similarity	NPD6764	Approved
0.747	Intermediate Similarity	NPD6765	Approved
0.7465	Intermediate Similarity	NPD5647	Approved
0.7436	Intermediate Similarity	NPD6599	Discontinued
0.741	Intermediate Similarity	NPD3496	Discontinued
0.7407	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD6273	Approved
0.7394	Intermediate Similarity	NPD2797	Approved
0.7386	Intermediate Similarity	NPD6799	Approved
0.7379	Intermediate Similarity	NPD3268	Approved
0.7379	Intermediate Similarity	NPD6798	Discontinued
0.7375	Intermediate Similarity	NPD7075	Discontinued
0.7355	Intermediate Similarity	NPD920	Approved
0.7353	Intermediate Similarity	NPD7157	Approved
0.7347	Intermediate Similarity	NPD447	Suspended
0.7343	Intermediate Similarity	NPD2798	Approved
0.7333	Intermediate Similarity	NPD6005	Phase 3
0.7333	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2344	Approved
0.7333	Intermediate Similarity	NPD6004	Phase 3
0.7333	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6002	Phase 3
0.7333	Intermediate Similarity	NPD1241	Discontinued
0.732	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD4308	Phase 3
0.731	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7003	Approved
0.7303	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD6653	Approved
0.7296	Intermediate Similarity	NPD5760	Phase 2
0.7296	Intermediate Similarity	NPD5761	Phase 2
0.7294	Intermediate Similarity	NPD6785	Approved
0.7294	Intermediate Similarity	NPD6784	Approved
0.7273	Intermediate Similarity	NPD1203	Approved
0.7267	Intermediate Similarity	NPD1551	Phase 2
0.7267	Intermediate Similarity	NPD2935	Discontinued
0.7262	Intermediate Similarity	NPD6559	Discontinued
0.7244	Intermediate Similarity	NPD5403	Approved
0.7234	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6801	Discontinued
0.7226	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD919	Approved
0.7222	Intermediate Similarity	NPD1019	Discontinued
0.7219	Intermediate Similarity	NPD2346	Discontinued
0.7214	Intermediate Similarity	NPD1778	Approved
0.7211	Intermediate Similarity	NPD8032	Phase 2
0.7192	Intermediate Similarity	NPD7095	Approved
0.719	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD4110	Phase 3
0.7183	Intermediate Similarity	NPD3972	Approved
0.7179	Intermediate Similarity	NPD5049	Phase 3
0.7172	Intermediate Similarity	NPD9494	Approved
0.7162	Intermediate Similarity	NPD4060	Phase 1
0.7162	Intermediate Similarity	NPD4307	Phase 2
0.7161	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD3267	Approved
0.7153	Intermediate Similarity	NPD3266	Approved
0.7153	Intermediate Similarity	NPD1049	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1358	Approved
0.7143	Intermediate Similarity	NPD2354	Approved
0.7143	Intermediate Similarity	NPD2309	Approved
0.7143	Intermediate Similarity	NPD5585	Approved
0.7143	Intermediate Similarity	NPD411	Approved
0.7143	Intermediate Similarity	NPD3887	Approved
0.7132	Intermediate Similarity	NPD7843	Approved
0.7124	Intermediate Similarity	NPD1243	Approved
0.7115	Intermediate Similarity	NPD5401	Approved
0.7114	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1933	Approved
0.7111	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1471	Phase 3
0.7095	Intermediate Similarity	NPD4062	Phase 3
0.7095	Intermediate Similarity	NPD6233	Phase 2
0.709	Intermediate Similarity	NPD2684	Approved
0.7083	Intermediate Similarity	NPD1876	Approved
0.7081	Intermediate Similarity	NPD7819	Suspended
0.7078	Intermediate Similarity	NPD3750	Approved
0.7078	Intermediate Similarity	NPD8166	Discontinued
0.7071	Intermediate Similarity	NPD9545	Approved
0.7068	Intermediate Similarity	NPD3134	Approved
0.7063	Intermediate Similarity	NPD1608	Approved
0.7063	Intermediate Similarity	NPD7411	Suspended
0.7063	Intermediate Similarity	NPD6677	Suspended
0.7059	Intermediate Similarity	NPD4534	Discontinued
0.705	Intermediate Similarity	NPD9493	Approved
0.7037	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD5402	Approved
0.703	Intermediate Similarity	NPD8127	Discontinued
0.7029	Intermediate Similarity	NPD2629	Approved
0.7027	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7097	Phase 1
0.7006	Intermediate Similarity	NPD4661	Approved
0.7006	Intermediate Similarity	NPD4662	Approved
0.7006	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD9092	Discovery
0.6994	Remote Similarity	NPD3882	Suspended
0.6994	Remote Similarity	NPD7768	Phase 2
0.6993	Remote Similarity	NPD5763	Approved
0.6993	Remote Similarity	NPD2353	Approved
0.6993	Remote Similarity	NPD5762	Approved
0.6993	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD7440	Discontinued
0.6974	Remote Similarity	NPD3748	Approved
0.6972	Remote Similarity	NPD17	Approved
0.6972	Remote Similarity	NPD4626	Approved
0.6972	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.695	Remote Similarity	NPD1894	Discontinued
0.6948	Remote Similarity	NPD2424	Discontinued
0.6948	Remote Similarity	NPD5958	Discontinued
0.6937	Remote Similarity	NPD3226	Approved
0.6933	Remote Similarity	NPD3817	Phase 2
0.6928	Remote Similarity	NPD4476	Approved
0.6928	Remote Similarity	NPD2796	Approved
0.6928	Remote Similarity	NPD4477	Approved
0.6918	Remote Similarity	NPD6362	Approved
0.6913	Remote Similarity	NPD3764	Approved
0.6912	Remote Similarity	NPD2067	Discontinued
0.6905	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5691	Approved
0.6899	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD4359	Approved
0.6894	Remote Similarity	NPD4380	Phase 2
0.689	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7033	Discontinued
0.6852	Remote Similarity	NPD6873	Phase 2
0.6849	Remote Similarity	NPD1283	Approved
0.6849	Remote Similarity	NPD8651	Approved
0.6848	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD3749	Approved
0.6839	Remote Similarity	NPD1549	Phase 2
0.6838	Remote Similarity	NPD2182	Approved
0.6832	Remote Similarity	NPD2651	Approved
0.6832	Remote Similarity	NPD2649	Approved
0.6829	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD1481	Phase 2
0.6826	Remote Similarity	NPD1247	Approved
0.6824	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD2979	Phase 3
0.6821	Remote Similarity	NPD3140	Approved
0.6821	Remote Similarity	NPD4140	Approved
0.6821	Remote Similarity	NPD3142	Approved
0.6818	Remote Similarity	NPD2240	Approved
0.6818	Remote Similarity	NPD2438	Suspended
0.6818	Remote Similarity	NPD2239	Approved
0.6813	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.681	Remote Similarity	NPD1934	Approved
0.6795	Remote Similarity	NPD2800	Approved
0.6792	Remote Similarity	NPD2534	Approved
0.6792	Remote Similarity	NPD2532	Approved
0.6792	Remote Similarity	NPD2533	Approved
0.679	Remote Similarity	NPD7028	Phase 2
0.6786	Remote Similarity	NPD6808	Phase 2
0.6782	Remote Similarity	NPD8313	Approved
0.6782	Remote Similarity	NPD8312	Approved
0.6781	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD2614	Approved
0.6776	Remote Similarity	NPD4622	Approved
0.6776	Remote Similarity	NPD4618	Approved
0.6774	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5494	Approved
0.6765	Remote Similarity	NPD290	Approved
0.6763	Remote Similarity	NPD5535	Approved
0.6759	Remote Similarity	NPD6287	Discontinued
0.6759	Remote Similarity	NPD1535	Discovery
0.6759	Remote Similarity	NPD1281	Approved
0.6755	Remote Similarity	NPD6663	Approved
0.6753	Remote Similarity	NPD1510	Phase 2
0.6748	Remote Similarity	NPD958	Approved
0.6747	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD9697	Approved
0.6735	Remote Similarity	NPD3225	Approved
0.6731	Remote Similarity	NPD2897	Discontinued
0.6731	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD2163	Approved
0.6725	Remote Similarity	NPD3818	Discontinued
0.6711	Remote Similarity	NPD1240	Approved
0.671	Remote Similarity	NPD6099	Approved
0.671	Remote Similarity	NPD6032	Approved
0.671	Remote Similarity	NPD6100	Approved
0.6708	Remote Similarity	NPD3873	Phase 3
0.6708	Remote Similarity	NPD3869	Phase 3

Structure

NPC170604 OpenBabel07101719252D 29 31 0 0 1 0 0 0 0 0999 V2000 4.5878 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 -4.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 -3.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0630 -1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -3.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6562 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -2.5411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 -1.0629 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 17 1 0 0 0 0 3 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 17 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 18 2 1 1 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	54690390
ChEMBL	CHEMBL465822
ZINC

Physicochemical Properties

Molecular Weight:	396.23
ALogP:	1.7813
MLogP:	3.77
XLogP:	6.37
# Rotatable Bonds:	12
Polar Surface Area:	59.67
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	29

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