NPASS Natural Product

Natural Product: NPC74478

Natural Product ID:	NPC74478
Common Name:	4-[(E)-5-(4-Hydroxyphenoxy)Pent-3-En-1-Ynyl]-2-Methoxyphenol
IUPAC Name:	4-[(E)-5-(4-hydroxyphenoxy)pent-3-en-1-ynyl]-2-methoxyphenol
Synonyms:
Molecular Formula:	C18H16O4
Standard InCHIKey:	CFTKDOICDIITEC-DUXPYHPUSA-N
Standard InCHI:	InChI=1S/C18H16O4/c1-21-18-13-14(6-11-17(18)20)5-3-2-4-12-22-16-9-7-15(19)8-10-16/h2,4,6-11,13,19-20H,12H2,1H3/b4-2+
Canonical SMILES:	COc1cc(C#C/C=C/COc2ccc(cc2)O)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	TCM_Taiwan*
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	TM-MC*
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	40500	nM	14987058
NPT1851	Cell Line	Col2	Homo sapiens	IC50	>	20	ug/ml	14987058
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	>	20	ug/ml	14987058
NPT1034	Cell Line	Lu1	Homo sapiens	IC50	=	66500	nM	14987058
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	>	20	ug/ml	14987058

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 NPC74478 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	238
0.1-0.2	1195
0.2-0.3	3468
0.3-0.4	9837
0.4-0.5	2995
0.5-0.6	3666
0.6-0.7	6045
0.7-0.8	2794
0.8-0.85	513
0.85-0.9	135
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9032	High Similarity	NPC58607
0.9032	High Similarity	NPC191037
0.9032	High Similarity	NPC178284
0.8992	High Similarity	NPC86947
0.896	High Similarity	NPC319625
0.896	High Similarity	NPC111247
0.896	High Similarity	NPC147821
0.896	High Similarity	NPC292056
0.896	High Similarity	NPC41706
0.896	High Similarity	NPC118787
0.896	High Similarity	NPC183181
0.896	High Similarity	NPC163332
0.8952	High Similarity	NPC194519
0.8934	High Similarity	NPC290451
0.8934	High Similarity	NPC127389
0.8917	High Similarity	NPC470626
0.8871	High Similarity	NPC109822
0.8871	High Similarity	NPC94276
0.8871	High Similarity	NPC293701
0.8871	High Similarity	NPC48990
0.8871	High Similarity	NPC114901
0.8862	High Similarity	NPC85488
0.8852	High Similarity	NPC207613
0.8833	High Similarity	NPC293619
0.8819	High Similarity	NPC5851
0.8819	High Similarity	NPC86030
0.8803	High Similarity	NPC266932
0.879	High Similarity	NPC317769
0.879	High Similarity	NPC31344
0.879	High Similarity	NPC280704
0.878	High Similarity	NPC324571
0.878	High Similarity	NPC54872
0.878	High Similarity	NPC470212
0.878	High Similarity	NPC312675
0.878	High Similarity	NPC473853
0.878	High Similarity	NPC113865
0.878	High Similarity	NPC262156
0.878	High Similarity	NPC184651
0.878	High Similarity	NPC343720
0.877	High Similarity	NPC165133
0.877	High Similarity	NPC95614
0.877	High Similarity	NPC56214
0.877	High Similarity	NPC242885
0.877	High Similarity	NPC227217
0.877	High Similarity	NPC117780
0.877	High Similarity	NPC232316
0.8769	High Similarity	NPC310854
0.875	High Similarity	NPC214860
0.874	High Similarity	NPC72529
0.873	High Similarity	NPC17837
0.873	High Similarity	NPC304630
0.8729	High Similarity	NPC165646
0.872	High Similarity	NPC246704
0.871	High Similarity	NPC71090
0.8702	High Similarity	NPC472337
0.8699	High Similarity	NPC109083
0.8699	High Similarity	NPC60962
0.8699	High Similarity	NPC224814
0.8699	High Similarity	NPC269843
0.8699	High Similarity	NPC189844
0.8699	High Similarity	NPC14007
0.8689	High Similarity	NPC310338
0.8689	High Similarity	NPC281298
0.8682	High Similarity	NPC472597
0.8672	High Similarity	NPC45824
0.8672	High Similarity	NPC210655
0.8661	High Similarity	NPC210355
0.8651	High Similarity	NPC289459
0.8651	High Similarity	NPC87113
0.8644	High Similarity	NPC55300
0.8644	High Similarity	NPC78918
0.8644	High Similarity	NPC139617
0.864	High Similarity	NPC471693
0.8636	High Similarity	NPC472334
0.8636	High Similarity	NPC472336
0.8632	High Similarity	NPC36108
0.8632	High Similarity	NPC246358
0.8632	High Similarity	NPC7097
0.8632	High Similarity	NPC233731
0.8629	High Similarity	NPC160380
0.8629	High Similarity	NPC38996
0.8615	High Similarity	NPC35932
0.8615	High Similarity	NPC184447
0.8615	High Similarity	NPC16208
0.8615	High Similarity	NPC160991
0.8615	High Similarity	NPC7903
0.8605	High Similarity	NPC472338
0.8594	High Similarity	NPC128208
0.8594	High Similarity	NPC11258
0.8594	High Similarity	NPC245826
0.8594	High Similarity	NPC129570
0.8594	High Similarity	NPC282703
0.8594	High Similarity	NPC45774
0.8594	High Similarity	NPC21867
0.8594	High Similarity	NPC184733
0.8594	High Similarity	NPC226661
0.8594	High Similarity	NPC252307
0.8594	High Similarity	NPC474178
0.8583	High Similarity	NPC213552
0.8583	High Similarity	NPC120225
0.8571	High Similarity	NPC326797
0.8571	High Similarity	NPC102904
0.8571	High Similarity	NPC107551
0.8571	High Similarity	NPC176051
0.8571	High Similarity	NPC276490
0.8571	High Similarity	NPC103976
0.8571	High Similarity	NPC474282
0.856	High Similarity	NPC262253
0.856	High Similarity	NPC473411
0.856	High Similarity	NPC71579
0.855	High Similarity	NPC229442
0.855	High Similarity	NPC168059
0.8537	High Similarity	NPC311595
0.8537	High Similarity	NPC24474
0.8527	High Similarity	NPC285339
0.8527	High Similarity	NPC202582
0.8527	High Similarity	NPC3439
0.8527	High Similarity	NPC218856
0.8527	High Similarity	NPC273295
0.8527	High Similarity	NPC58164
0.8527	High Similarity	NPC470258
0.8527	High Similarity	NPC222004
0.8527	High Similarity	NPC226788
0.8527	High Similarity	NPC475875
0.8527	High Similarity	NPC210623
0.8527	High Similarity	NPC10225
0.8527	High Similarity	NPC241354
0.8527	High Similarity	NPC190629
0.8525	High Similarity	NPC164386
0.8516	High Similarity	NPC165045
0.8516	High Similarity	NPC216836
0.8516	High Similarity	NPC5428
0.8516	High Similarity	NPC118533
0.8507	High Similarity	NPC245207
0.8507	High Similarity	NPC319647
0.8507	High Similarity	NPC25966
0.8507	High Similarity	NPC127218
0.8504	High Similarity	NPC148627
0.8492	Intermediate Similarity	NPC18984
0.8492	Intermediate Similarity	NPC106659
0.8492	Intermediate Similarity	NPC229084
0.8492	Intermediate Similarity	NPC160900
0.8487	Intermediate Similarity	NPC156840
0.8487	Intermediate Similarity	NPC257124
0.8487	Intermediate Similarity	NPC173746
0.8487	Intermediate Similarity	NPC8547
0.8485	Intermediate Similarity	NPC249791
0.8485	Intermediate Similarity	NPC187616
0.8485	Intermediate Similarity	NPC237594
0.8485	Intermediate Similarity	NPC49603
0.8485	Intermediate Similarity	NPC476387
0.8485	Intermediate Similarity	NPC119060
0.8485	Intermediate Similarity	NPC106215
0.8485	Intermediate Similarity	NPC170694
0.8485	Intermediate Similarity	NPC193026
0.848	Intermediate Similarity	NPC470804
0.848	Intermediate Similarity	NPC145780
0.8473	Intermediate Similarity	NPC470752
0.8468	Intermediate Similarity	NPC247364
0.8468	Intermediate Similarity	NPC232084
0.8468	Intermediate Similarity	NPC10932
0.8468	Intermediate Similarity	NPC474565
0.8468	Intermediate Similarity	NPC61516
0.8462	Intermediate Similarity	NPC51840
0.8462	Intermediate Similarity	NPC92164
0.8462	Intermediate Similarity	NPC77040
0.8462	Intermediate Similarity	NPC187998
0.8462	Intermediate Similarity	NPC234488
0.8462	Intermediate Similarity	NPC275950
0.8462	Intermediate Similarity	NPC64201
0.8462	Intermediate Similarity	NPC42300
0.8462	Intermediate Similarity	NPC311680
0.8462	Intermediate Similarity	NPC174495
0.8462	Intermediate Similarity	NPC153739
0.8462	Intermediate Similarity	NPC257582
0.8462	Intermediate Similarity	NPC181079
0.8462	Intermediate Similarity	NPC145305
0.8462	Intermediate Similarity	NPC242807
0.8462	Intermediate Similarity	NPC241522
0.8462	Intermediate Similarity	NPC173308
0.8462	Intermediate Similarity	NPC299221
0.8462	Intermediate Similarity	NPC258171
0.8455	Intermediate Similarity	NPC474214
0.8455	Intermediate Similarity	NPC474040
0.845	Intermediate Similarity	NPC110313
0.845	Intermediate Similarity	NPC277458
0.845	Intermediate Similarity	NPC307050
0.8444	Intermediate Similarity	NPC254759
0.8444	Intermediate Similarity	NPC160283
0.8438	Intermediate Similarity	NPC134431
0.8438	Intermediate Similarity	NPC156854
0.8425	Intermediate Similarity	NPC228972
0.8425	Intermediate Similarity	NPC122792
0.8421	Intermediate Similarity	NPC94750
0.8421	Intermediate Similarity	NPC195022
0.8421	Intermediate Similarity	NPC112939
0.8421	Intermediate Similarity	NPC121812
0.8421	Intermediate Similarity	NPC134968
0.8421	Intermediate Similarity	NPC112246
0.8421	Intermediate Similarity	NPC470356

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74478 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	235
0.1-0.2	936
0.2-0.3	1614
0.3-0.4	2752
0.4-0.5	1777
0.5-0.6	1023
0.6-0.7	690
0.7-0.8	126
0.8-0.85	8
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8492	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8487	Intermediate Similarity	NPD228	Approved
0.8385	Intermediate Similarity	NPD3027	Phase 3
0.822	Intermediate Similarity	NPD968	Approved
0.8197	Intermediate Similarity	NPD5283	Phase 1
0.806	Intermediate Similarity	NPD1613	Approved
0.806	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD5536	Phase 2
0.7934	Intermediate Similarity	NPD2684	Approved
0.792	Intermediate Similarity	NPD6671	Approved
0.7869	Intermediate Similarity	NPD3021	Approved
0.7869	Intermediate Similarity	NPD3022	Approved
0.7823	Intermediate Similarity	NPD7843	Approved
0.782	Intermediate Similarity	NPD2861	Phase 2
0.7812	Intermediate Similarity	NPD1357	Approved
0.7794	Intermediate Similarity	NPD4060	Phase 1
0.7794	Intermediate Similarity	NPD1558	Phase 1
0.7778	Intermediate Similarity	NPD7157	Approved
0.7664	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD3620	Phase 2
0.7652	Intermediate Similarity	NPD2983	Phase 2
0.7652	Intermediate Similarity	NPD2982	Phase 2
0.763	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7612	Intermediate Similarity	NPD6584	Phase 3
0.7591	Intermediate Similarity	NPD6233	Phase 2
0.7583	Intermediate Similarity	NPD291	Approved
0.7576	Intermediate Similarity	NPD2981	Phase 2
0.7561	Intermediate Similarity	NPD290	Approved
0.7557	Intermediate Similarity	NPD3496	Discontinued
0.7556	Intermediate Similarity	NPD9494	Approved
0.7533	Intermediate Similarity	NPD2801	Approved
0.7521	Intermediate Similarity	NPD9296	Approved
0.7518	Intermediate Similarity	NPD3144	Approved
0.7518	Intermediate Similarity	NPD3145	Approved
0.75	Intermediate Similarity	NPD3705	Approved
0.7483	Intermediate Similarity	NPD4162	Approved
0.7481	Intermediate Similarity	NPD5846	Approved
0.7481	Intermediate Similarity	NPD6516	Phase 2
0.7466	Intermediate Similarity	NPD4123	Phase 3
0.7464	Intermediate Similarity	NPD2674	Phase 3
0.7445	Intermediate Similarity	NPD7095	Approved
0.7432	Intermediate Similarity	NPD1653	Approved
0.7426	Intermediate Similarity	NPD3018	Phase 2
0.7388	Intermediate Similarity	NPD6582	Phase 2
0.7388	Intermediate Similarity	NPD6583	Phase 3
0.7388	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4908	Phase 1
0.7368	Intermediate Similarity	NPD1535	Discovery
0.7361	Intermediate Similarity	NPD3060	Approved
0.7351	Intermediate Similarity	NPD1934	Approved
0.7338	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD1182	Approved
0.7328	Intermediate Similarity	NPD1548	Phase 1
0.7313	Intermediate Similarity	NPD2231	Phase 2
0.7313	Intermediate Similarity	NPD1481	Phase 2
0.7313	Intermediate Similarity	NPD2235	Phase 2
0.731	Intermediate Similarity	NPD4110	Phase 3
0.731	Intermediate Similarity	NPD6331	Phase 2
0.731	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.728	Intermediate Similarity	NPD1358	Approved
0.7273	Intermediate Similarity	NPD5585	Approved
0.7266	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD6798	Discontinued
0.7266	Intermediate Similarity	NPD821	Approved
0.7266	Intermediate Similarity	NPD5535	Approved
0.7254	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD4536	Approved
0.7254	Intermediate Similarity	NPD4538	Approved
0.7239	Intermediate Similarity	NPD1091	Approved
0.7239	Intermediate Similarity	NPD1610	Phase 2
0.7234	Intermediate Similarity	NPD6355	Discontinued
0.7227	Intermediate Similarity	NPD2933	Approved
0.7227	Intermediate Similarity	NPD2934	Approved
0.7222	Intermediate Similarity	NPD7266	Discontinued
0.7219	Intermediate Similarity	NPD4678	Approved
0.7219	Intermediate Similarity	NPD4675	Approved
0.7214	Intermediate Similarity	NPD4062	Phase 3
0.7208	Intermediate Similarity	NPD3882	Suspended
0.7206	Intermediate Similarity	NPD2922	Phase 1
0.7203	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD6353	Approved
0.7167	Intermediate Similarity	NPD2859	Approved
0.7167	Intermediate Similarity	NPD2860	Approved
0.7163	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD2161	Phase 2
0.7143	Intermediate Similarity	NPD5111	Phase 2
0.7143	Intermediate Similarity	NPD5109	Approved
0.7143	Intermediate Similarity	NPD5110	Phase 2
0.7131	Intermediate Similarity	NPD3020	Approved
0.7123	Intermediate Similarity	NPD4237	Approved
0.7123	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6674	Discontinued
0.7123	Intermediate Similarity	NPD4236	Phase 3
0.7119	Intermediate Similarity	NPD9365	Approved
0.7113	Intermediate Similarity	NPD5735	Approved
0.7103	Intermediate Similarity	NPD1375	Discontinued
0.7101	Intermediate Similarity	NPD4624	Approved
0.7094	Intermediate Similarity	NPD9295	Approved
0.7083	Intermediate Similarity	NPD5588	Approved
0.7083	Intermediate Similarity	NPD5960	Phase 3
0.708	Intermediate Similarity	NPD8651	Approved
0.7078	Intermediate Similarity	NPD2977	Approved
0.7078	Intermediate Similarity	NPD2978	Approved
0.7075	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD1894	Discontinued
0.7067	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3134	Approved
0.7063	Intermediate Similarity	NPD6653	Approved
0.7059	Intermediate Similarity	NPD1840	Phase 2
0.7055	Intermediate Similarity	NPD7153	Discontinued
0.7047	Intermediate Similarity	NPD1511	Approved
0.7047	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD3596	Phase 2
0.7034	Intermediate Similarity	NPD6032	Approved
0.7034	Intermediate Similarity	NPD2935	Discontinued
0.7031	Intermediate Similarity	NPD556	Approved
0.7031	Intermediate Similarity	NPD5451	Approved
0.7029	Intermediate Similarity	NPD3827	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD2677	Approved
0.7027	Intermediate Similarity	NPD6190	Approved
0.7027	Intermediate Similarity	NPD5241	Discontinued
0.7021	Intermediate Similarity	NPD5718	Phase 2
0.7015	Intermediate Similarity	NPD6382	Discontinued
0.7007	Intermediate Similarity	NPD4359	Approved
0.7007	Intermediate Similarity	NPD5327	Phase 3
0.7007	Intermediate Similarity	NPD5177	Phase 3
0.7	Intermediate Similarity	NPD6166	Phase 2
0.7	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD447	Suspended
0.6993	Remote Similarity	NPD4340	Discontinued
0.6987	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD1611	Approved
0.6974	Remote Similarity	NPD3687	Approved
0.6974	Remote Similarity	NPD3686	Approved
0.6968	Remote Similarity	NPD5929	Approved
0.6963	Remote Similarity	NPD1778	Approved
0.6963	Remote Similarity	NPD2423	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD4535	Phase 3
0.6959	Remote Similarity	NPD4628	Phase 3
0.6957	Remote Similarity	NPD6696	Suspended
0.6954	Remote Similarity	NPD7526	Approved
0.6954	Remote Similarity	NPD1512	Approved
0.6954	Remote Similarity	NPD52	Approved
0.6954	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.695	Remote Similarity	NPD4625	Phase 3
0.6947	Remote Similarity	NPD1398	Phase 1
0.694	Remote Similarity	NPD6580	Approved
0.694	Remote Similarity	NPD6581	Approved
0.6935	Remote Similarity	NPD1242	Phase 1
0.6934	Remote Similarity	NPD2232	Approved
0.6934	Remote Similarity	NPD2233	Approved
0.6934	Remote Similarity	NPD2230	Approved
0.6933	Remote Similarity	NPD4357	Discontinued
0.6929	Remote Similarity	NPD4993	Discontinued
0.6928	Remote Similarity	NPD3111	Phase 1
0.6928	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4140	Approved
0.6923	Remote Similarity	NPD3817	Phase 2
0.6917	Remote Similarity	NPD7340	Approved
0.6913	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD3847	Discontinued
0.6908	Remote Similarity	NPD2122	Discontinued
0.6901	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD6234	Discontinued
0.6897	Remote Similarity	NPD6895	Approved
0.6897	Remote Similarity	NPD7097	Phase 1
0.6897	Remote Similarity	NPD6896	Approved
0.6889	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD4749	Approved
0.6884	Remote Similarity	NPD3685	Discontinued
0.6875	Remote Similarity	NPD3657	Discovery
0.6871	Remote Similarity	NPD5762	Approved
0.6871	Remote Similarity	NPD7054	Approved
0.6871	Remote Similarity	NPD3540	Phase 1
0.6871	Remote Similarity	NPD5763	Approved
0.6867	Remote Similarity	NPD5058	Phase 3
0.6859	Remote Similarity	NPD5773	Approved
0.6859	Remote Similarity	NPD5772	Approved
0.6853	Remote Similarity	NPD3532	Approved
0.6853	Remote Similarity	NPD3530	Approved
0.6853	Remote Similarity	NPD3531	Approved
0.6849	Remote Similarity	NPD2155	Approved
0.6849	Remote Similarity	NPD2156	Approved
0.6849	Remote Similarity	NPD2154	Approved
0.6846	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2557	Approved
0.6838	Remote Similarity	NPD2668	Approved
0.6838	Remote Similarity	NPD4626	Approved
0.6838	Remote Similarity	NPD2667	Approved
0.6838	Remote Similarity	NPD2107	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD7833	Phase 2
0.6835	Remote Similarity	NPD7832	Clinical (unspecified phase)

Structure

CID74478 OpenBabel06191715412D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 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 6.0622 1.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 O 0 0 0 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 3 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11738011
ChEMBL	CHEMBL469716
ZINC

Physicochemical Properties

Molecular Weight:	296.10
ALogP:	-0.0567
MLogP:	3
XLogP:	3.353
# Rotatable Bonds:	7
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	22

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