NPASS Natural Product

Natural Product: NPC475044

Natural Product ID:	NPC475044
Common Name:	Methyl 2-[5-Hydroxy-2-[(6E)-12-Hydroxy-3,7,11,15-Tetramethyl-13-Oxohexadeca-1,6,14-Trien-3-Yl]Oxyphenyl]Acetate
IUPAC Name:	methyl 2-[5-hydroxy-2-[(6E)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
Synonyms:
Molecular Formula:	C29H42O6
Standard InCHIKey:	IBXOWQCHSYNZMN-CIAFOILYSA-N
Standard InCHI:	InChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,28,30,33H,1,9-11,13,16,19H2,2-7H3/b21-12+
Canonical SMILES:	COC(=O)Cc1cc(O)ccc1OC(CC/C=C(/CCCC(C(C(=O)C=C(C)C)O)C)C)(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
NPO11479	Sargassum siliquastrum	Species	Sargassaceae	Eukaryota		Subtidal zone (0-2 m) off the southwestern shore of Jeju Island, Korea	2003-APR	PMID[18817444]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1087	Individual Protein	Isocitrate lyase	Candida albicans	IC50	=	50	ug/ml	23398362
NPT2	Others	Unspecified		IC50	>	200	ug/ml	PubChem BioAssay data set

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 NPC475044 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	211
0.1-0.2	913
0.2-0.3	1934
0.3-0.4	4405
0.4-0.5	7670
0.5-0.6	4213
0.6-0.7	4681
0.7-0.8	6655
0.8-0.85	182
0.85-0.9	15
0.9-0.95	3
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475063
0.985	High Similarity	NPC475028
0.985	High Similarity	NPC474943
0.985	High Similarity	NPC476025
0.985	High Similarity	NPC475005
0.9776	High Similarity	NPC475045
0.9624	High Similarity	NPC475011
0.9333	High Similarity	NPC475029
0.9333	High Similarity	NPC476018
0.9203	High Similarity	NPC475012
0.8824	High Similarity	NPC123
0.8824	High Similarity	NPC163169
0.8815	High Similarity	NPC476024
0.8759	High Similarity	NPC474143
0.8759	High Similarity	NPC474246
0.8741	High Similarity	NPC477212
0.8741	High Similarity	NPC319422
0.8741	High Similarity	NPC477211
0.8741	High Similarity	NPC477214
0.8705	High Similarity	NPC477210
0.8686	High Similarity	NPC475880
0.8667	High Similarity	NPC474944
0.8613	High Similarity	NPC59654
0.8593	High Similarity	NPC477213
0.85	High Similarity	NPC470871
0.8478	Intermediate Similarity	NPC271832
0.8429	Intermediate Similarity	NPC329427
0.8429	Intermediate Similarity	NPC317601
0.8414	Intermediate Similarity	NPC184053
0.8414	Intermediate Similarity	NPC164599
0.8406	Intermediate Similarity	NPC201419
0.8394	Intermediate Similarity	NPC474945
0.8394	Intermediate Similarity	NPC476022
0.8367	Intermediate Similarity	NPC477409
0.8367	Intermediate Similarity	NPC89664
0.8367	Intermediate Similarity	NPC274085
0.8356	Intermediate Similarity	NPC229916
0.8356	Intermediate Similarity	NPC474154
0.8355	Intermediate Similarity	NPC301233
0.8333	Intermediate Similarity	NPC95034
0.8333	Intermediate Similarity	NPC98395
0.8333	Intermediate Similarity	NPC142087
0.8278	Intermediate Similarity	NPC475890
0.8267	Intermediate Similarity	NPC228012
0.8261	Intermediate Similarity	NPC475236
0.8248	Intermediate Similarity	NPC474237
0.8243	Intermediate Similarity	NPC10302
0.8243	Intermediate Similarity	NPC105381
0.8243	Intermediate Similarity	NPC469683
0.8219	Intermediate Similarity	NPC477535
0.82	Intermediate Similarity	NPC210320
0.82	Intermediate Similarity	NPC66991
0.82	Intermediate Similarity	NPC61284
0.82	Intermediate Similarity	NPC113428
0.82	Intermediate Similarity	NPC98009
0.8194	Intermediate Similarity	NPC64230
0.8194	Intermediate Similarity	NPC71638
0.8188	Intermediate Similarity	NPC98356
0.8182	Intermediate Similarity	NPC99381
0.8176	Intermediate Similarity	NPC476310
0.8176	Intermediate Similarity	NPC469615
0.8176	Intermediate Similarity	NPC51106
0.8176	Intermediate Similarity	NPC473090
0.8176	Intermediate Similarity	NPC472006
0.8176	Intermediate Similarity	NPC476164
0.817	Intermediate Similarity	NPC474843
0.8158	Intermediate Similarity	NPC37348
0.8146	Intermediate Similarity	NPC73411
0.8146	Intermediate Similarity	NPC215711
0.8143	Intermediate Similarity	NPC473744
0.8138	Intermediate Similarity	NPC187826
0.8138	Intermediate Similarity	NPC121243
0.8138	Intermediate Similarity	NPC240147
0.8138	Intermediate Similarity	NPC470397
0.8133	Intermediate Similarity	NPC107625
0.8133	Intermediate Similarity	NPC308799
0.8133	Intermediate Similarity	NPC286038
0.8129	Intermediate Similarity	NPC317383
0.8121	Intermediate Similarity	NPC213900
0.8121	Intermediate Similarity	NPC469642
0.8117	Intermediate Similarity	NPC193200
0.8117	Intermediate Similarity	NPC84721
0.8116	Intermediate Similarity	NPC221798
0.8112	Intermediate Similarity	NPC129889
0.8112	Intermediate Similarity	NPC307006
0.8108	Intermediate Similarity	NPC474385
0.8105	Intermediate Similarity	NPC48671
0.8105	Intermediate Similarity	NPC295650
0.8102	Intermediate Similarity	NPC49441
0.8101	Intermediate Similarity	NPC164937
0.8099	Intermediate Similarity	NPC473777
0.8095	Intermediate Similarity	NPC37992
0.8095	Intermediate Similarity	NPC327916
0.8095	Intermediate Similarity	NPC241349
0.8095	Intermediate Similarity	NPC220496
0.8095	Intermediate Similarity	NPC32749
0.8095	Intermediate Similarity	NPC477537
0.8095	Intermediate Similarity	NPC147542
0.8095	Intermediate Similarity	NPC42262
0.8092	Intermediate Similarity	NPC77325
0.8092	Intermediate Similarity	NPC4423
0.8082	Intermediate Similarity	NPC221046
0.8082	Intermediate Similarity	NPC319870
0.8082	Intermediate Similarity	NPC327612
0.8082	Intermediate Similarity	NPC73078
0.8082	Intermediate Similarity	NPC148738
0.8079	Intermediate Similarity	NPC472036
0.8079	Intermediate Similarity	NPC472969
0.8077	Intermediate Similarity	NPC281137
0.8077	Intermediate Similarity	NPC282390
0.8071	Intermediate Similarity	NPC121104
0.8069	Intermediate Similarity	NPC278832
0.8069	Intermediate Similarity	NPC64157
0.8067	Intermediate Similarity	NPC133060
0.8067	Intermediate Similarity	NPC470554
0.8067	Intermediate Similarity	NPC118059
0.8067	Intermediate Similarity	NPC288910
0.8065	Intermediate Similarity	NPC237560
0.8065	Intermediate Similarity	NPC326910
0.8063	Intermediate Similarity	NPC471823
0.8054	Intermediate Similarity	NPC474599
0.8054	Intermediate Similarity	NPC316691
0.8052	Intermediate Similarity	NPC183536
0.8052	Intermediate Similarity	NPC34965
0.8052	Intermediate Similarity	NPC281272
0.8045	Intermediate Similarity	NPC322358
0.8042	Intermediate Similarity	NPC118253
0.8042	Intermediate Similarity	NPC302844
0.8042	Intermediate Similarity	NPC470160
0.8041	Intermediate Similarity	NPC257003
0.8041	Intermediate Similarity	NPC471444
0.8041	Intermediate Similarity	NPC67650
0.8041	Intermediate Similarity	NPC1704
0.8039	Intermediate Similarity	NPC469619
0.8039	Intermediate Similarity	NPC469670
0.8039	Intermediate Similarity	NPC140133
0.8039	Intermediate Similarity	NPC474735
0.8039	Intermediate Similarity	NPC61258
0.8038	Intermediate Similarity	NPC3629
0.8028	Intermediate Similarity	NPC86774
0.8028	Intermediate Similarity	NPC109778
0.8028	Intermediate Similarity	NPC327457
0.8028	Intermediate Similarity	NPC196621
0.8027	Intermediate Similarity	NPC476477
0.8027	Intermediate Similarity	NPC29771
0.8027	Intermediate Similarity	NPC111422
0.8027	Intermediate Similarity	NPC306835
0.8027	Intermediate Similarity	NPC322021
0.8027	Intermediate Similarity	NPC216312
0.8027	Intermediate Similarity	NPC471602
0.8027	Intermediate Similarity	NPC268691
0.8027	Intermediate Similarity	NPC256463
0.8027	Intermediate Similarity	NPC470399
0.8027	Intermediate Similarity	NPC299405
0.8027	Intermediate Similarity	NPC147379
0.8027	Intermediate Similarity	NPC473988
0.8026	Intermediate Similarity	NPC476394
0.8026	Intermediate Similarity	NPC240622
0.8026	Intermediate Similarity	NPC240253
0.8026	Intermediate Similarity	NPC98809
0.8026	Intermediate Similarity	NPC471641
0.8026	Intermediate Similarity	NPC191634
0.8026	Intermediate Similarity	NPC471642
0.8025	Intermediate Similarity	NPC57072
0.8025	Intermediate Similarity	NPC152904
0.8025	Intermediate Similarity	NPC231475
0.8014	Intermediate Similarity	NPC470721
0.8014	Intermediate Similarity	NPC470398
0.8014	Intermediate Similarity	NPC6100
0.8014	Intermediate Similarity	NPC2596
0.8014	Intermediate Similarity	NPC156888
0.8014	Intermediate Similarity	NPC470722
0.8013	Intermediate Similarity	NPC20530
0.8013	Intermediate Similarity	NPC215917
0.8013	Intermediate Similarity	NPC472033
0.8013	Intermediate Similarity	NPC10754
0.8013	Intermediate Similarity	NPC470910
0.8013	Intermediate Similarity	NPC474422
0.8013	Intermediate Similarity	NPC154341
0.8	Intermediate Similarity	NPC182217
0.8	Intermediate Similarity	NPC161856
0.8	Intermediate Similarity	NPC470553
0.8	Intermediate Similarity	NPC277426
0.8	Intermediate Similarity	NPC474939
0.8	Intermediate Similarity	NPC291119
0.8	Intermediate Similarity	NPC298900
0.8	Intermediate Similarity	NPC144027
0.8	Intermediate Similarity	NPC280404
0.8	Intermediate Similarity	NPC233350
0.8	Intermediate Similarity	NPC470909
0.8	Intermediate Similarity	NPC51087
0.8	Intermediate Similarity	NPC33653
0.8	Intermediate Similarity	NPC27407
0.8	Intermediate Similarity	NPC281169
0.8	Intermediate Similarity	NPC210425
0.8	Intermediate Similarity	NPC113397
0.8	Intermediate Similarity	NPC307895
0.8	Intermediate Similarity	NPC303217
0.8	Intermediate Similarity	NPC236974
0.8	Intermediate Similarity	NPC96216

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475044 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	230
0.1-0.2	791
0.2-0.3	1560
0.3-0.4	2331
0.4-0.5	2089
0.5-0.6	1319
0.6-0.7	634
0.7-0.8	205
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
0.8102	Intermediate Similarity	NPD1608	Approved
0.8088	Intermediate Similarity	NPD3496	Discontinued
0.7973	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD5402	Approved
0.7947	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD7033	Discontinued
0.7919	Intermediate Similarity	NPD4628	Phase 3
0.7919	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD17	Approved
0.7883	Intermediate Similarity	NPD1778	Approved
0.7862	Intermediate Similarity	NPD6355	Discontinued
0.7848	Intermediate Similarity	NPD7075	Discontinued
0.7838	Intermediate Similarity	NPD6004	Phase 3
0.7838	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD6005	Phase 3
0.7838	Intermediate Similarity	NPD6002	Phase 3
0.7829	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3268	Approved
0.7778	Intermediate Similarity	NPD6671	Approved
0.7771	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD2935	Discontinued
0.777	Intermediate Similarity	NPD6099	Approved
0.777	Intermediate Similarity	NPD6100	Approved
0.7676	Intermediate Similarity	NPD2797	Approved
0.7673	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2801	Approved
0.7658	Intermediate Similarity	NPD7819	Suspended
0.7658	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD6798	Discontinued
0.7647	Intermediate Similarity	NPD6799	Approved
0.7632	Intermediate Similarity	NPD6190	Approved
0.7628	Intermediate Similarity	NPD3226	Approved
0.761	Intermediate Similarity	NPD3817	Phase 2
0.7609	Intermediate Similarity	NPD9545	Approved
0.7603	Intermediate Similarity	NPD6233	Phase 2
0.76	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD5763	Approved
0.76	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD5762	Approved
0.7597	Intermediate Similarity	NPD2534	Approved
0.7597	Intermediate Similarity	NPD2533	Approved
0.7597	Intermediate Similarity	NPD2532	Approved
0.7595	Intermediate Similarity	NPD6801	Discontinued
0.7595	Intermediate Similarity	NPD1934	Approved
0.7584	Intermediate Similarity	NPD2799	Discontinued
0.7569	Intermediate Similarity	NPD2861	Phase 2
0.7568	Intermediate Similarity	NPD6653	Approved
0.7566	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD3882	Suspended
0.7561	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6166	Phase 2
0.7551	Intermediate Similarity	NPD4060	Phase 1
0.755	Intermediate Similarity	NPD1549	Phase 2
0.7545	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD2313	Discontinued
0.753	Intermediate Similarity	NPD5844	Phase 1
0.7529	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5647	Approved
0.75	Intermediate Similarity	NPD5403	Approved
0.75	Intermediate Similarity	NPD447	Suspended
0.7485	Intermediate Similarity	NPD8434	Phase 2
0.7483	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2346	Discontinued
0.7468	Intermediate Similarity	NPD6599	Discontinued
0.7465	Intermediate Similarity	NPD1481	Phase 2
0.7465	Intermediate Similarity	NPD9717	Approved
0.7451	Intermediate Similarity	NPD3750	Approved
0.7436	Intermediate Similarity	NPD1512	Approved
0.7431	Intermediate Similarity	NPD3266	Approved
0.7431	Intermediate Similarity	NPD3267	Approved
0.7425	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD7411	Suspended
0.7419	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1551	Phase 2
0.7417	Intermediate Similarity	NPD2796	Approved
0.7407	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD6832	Phase 2
0.7396	Intermediate Similarity	NPD7251	Discontinued
0.7394	Intermediate Similarity	NPD1535	Discovery
0.7383	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD5124	Phase 1
0.7383	Intermediate Similarity	NPD230	Phase 1
0.7381	Intermediate Similarity	NPD7074	Phase 3
0.7375	Intermediate Similarity	NPD6844	Discontinued
0.7372	Intermediate Similarity	NPD5401	Approved
0.7365	Intermediate Similarity	NPD3751	Discontinued
0.7365	Intermediate Similarity	NPD3818	Discontinued
0.7361	Intermediate Similarity	NPD3225	Approved
0.7361	Intermediate Similarity	NPD6696	Suspended
0.7358	Intermediate Similarity	NPD4380	Phase 2
0.7353	Intermediate Similarity	NPD7808	Phase 3
0.7351	Intermediate Similarity	NPD4308	Phase 3
0.7351	Intermediate Similarity	NPD1510	Phase 2
0.7347	Intermediate Similarity	NPD7095	Approved
0.7342	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6797	Phase 2
0.7333	Intermediate Similarity	NPD3787	Discontinued
0.7321	Intermediate Similarity	NPD7054	Approved
0.7317	Intermediate Similarity	NPD5494	Approved
0.7315	Intermediate Similarity	NPD1240	Approved
0.7312	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD1203	Approved
0.731	Intermediate Similarity	NPD8313	Approved
0.731	Intermediate Similarity	NPD8312	Approved
0.731	Intermediate Similarity	NPD6362	Approved
0.7308	Intermediate Similarity	NPD1511	Approved
0.7305	Intermediate Similarity	NPD7473	Discontinued
0.7305	Intermediate Similarity	NPD5585	Approved
0.7303	Intermediate Similarity	NPD6032	Approved
0.7297	Intermediate Similarity	NPD411	Approved
0.7297	Intermediate Similarity	NPD7985	Registered
0.7297	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3887	Approved
0.7285	Intermediate Similarity	NPD7097	Phase 1
0.7283	Intermediate Similarity	NPD8150	Discontinued
0.7278	Intermediate Similarity	NPD7472	Approved
0.7273	Intermediate Similarity	NPD422	Phase 1
0.7267	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD2344	Approved
0.7254	Intermediate Similarity	NPD4626	Approved
0.7248	Intermediate Similarity	NPD4062	Phase 3
0.7246	Intermediate Similarity	NPD1241	Discontinued
0.7239	Intermediate Similarity	NPD7768	Phase 2
0.7229	Intermediate Similarity	NPD7229	Phase 3
0.7219	Intermediate Similarity	NPD1607	Approved
0.7215	Intermediate Similarity	NPD6273	Approved
0.7208	Intermediate Similarity	NPD2424	Discontinued
0.7195	Intermediate Similarity	NPD3749	Approved
0.7188	Intermediate Similarity	NPD7458	Discontinued
0.7183	Intermediate Similarity	NPD5691	Approved
0.7181	Intermediate Similarity	NPD3764	Approved
0.7179	Intermediate Similarity	NPD2354	Approved
0.7172	Intermediate Similarity	NPD4749	Approved
0.717	Intermediate Similarity	NPD920	Approved
0.7169	Intermediate Similarity	NPD6959	Discontinued
0.7169	Intermediate Similarity	NPD8127	Discontinued
0.7161	Intermediate Similarity	NPD2800	Approved
0.7153	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4622	Approved
0.7152	Intermediate Similarity	NPD4618	Approved
0.7152	Intermediate Similarity	NPD3146	Approved
0.7143	Intermediate Similarity	NPD2798	Approved
0.7143	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1019	Discontinued
0.7134	Intermediate Similarity	NPD6652	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD6232	Discontinued
0.7125	Intermediate Similarity	NPD1653	Approved
0.7124	Intermediate Similarity	NPD3748	Approved
0.7123	Intermediate Similarity	NPD1283	Approved
0.7118	Intermediate Similarity	NPD7286	Phase 2
0.7117	Intermediate Similarity	NPD8455	Phase 2
0.7115	Intermediate Similarity	NPD4110	Phase 3
0.7115	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD1894	Discontinued
0.7104	Intermediate Similarity	NPD7435	Discontinued
0.7102	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD9494	Approved
0.7095	Intermediate Similarity	NPD2237	Approved
0.7093	Intermediate Similarity	NPD6559	Discontinued
0.7093	Intermediate Similarity	NPD7685	Pre-registration
0.7092	Intermediate Similarity	NPD9493	Approved
0.7086	Intermediate Similarity	NPD4307	Phase 2
0.7086	Intermediate Similarity	NPD2979	Phase 3
0.7083	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD4476	Approved
0.7078	Intermediate Similarity	NPD4477	Approved
0.707	Intermediate Similarity	NPD2309	Approved
0.7066	Intermediate Similarity	NPD7199	Phase 2
0.7066	Intermediate Similarity	NPD1247	Approved
0.7059	Intermediate Similarity	NPD5688	Approved
0.7059	Intermediate Similarity	NPD5689	Approved
0.7059	Intermediate Similarity	NPD7177	Discontinued
0.7055	Intermediate Similarity	NPD37	Approved
0.7055	Intermediate Similarity	NPD4359	Approved
0.7048	Intermediate Similarity	NPD919	Approved
0.7047	Intermediate Similarity	NPD4908	Phase 1
0.7044	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD5953	Discontinued
0.7034	Intermediate Similarity	NPD1091	Approved
0.7034	Intermediate Similarity	NPD1611	Approved
0.7032	Intermediate Similarity	NPD2353	Approved
0.7032	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6800	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD4965	Approved
0.703	Intermediate Similarity	NPD4966	Approved
0.703	Intermediate Similarity	NPD4967	Phase 2
0.7025	Intermediate Similarity	NPD6666	Approved
0.7025	Intermediate Similarity	NPD6667	Approved

Structure

NPC475044 OpenBabel07101719512D 35 35 0 0 1 0 0 0 0 0999 V2000 -2.3660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -4.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.9641 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 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2321 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.8301 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.0981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 5.1340 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 4.6340 -1.0981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 29 1 0 0 0 0 7 34 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 24 2 0 0 0 0 15 26 2 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 31 2 0 0 0 0 26 35 1 0 0 0 0 27 32 2 0 0 0 0 27 34 1 0 0 0 0 28 33 1 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44568826
ChEMBL	CHEMBL494285
ZINC

Physicochemical Properties

Molecular Weight:	486.30
ALogP:	2.4508
MLogP:	3.99
XLogP:	5.234
# Rotatable Bonds:	24
Polar Surface Area:	93.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	35

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