NPASS Natural Product

Natural Product: NPC207613

Natural Product ID:	NPC207613
Common Name:	4-[(E,3S)-3-Hydroxy-7-(4-Hydroxyphenyl)Hept-6-Enyl]-2-Methoxyphenol
IUPAC Name:	4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]-2-methoxyphenol
Synonyms:
Molecular Formula:	C20H24O4
Standard InCHIKey:	RDXGNAHMAOEPKS-WVMJFEGXSA-N
Standard InCHI:	InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h2,4,6-7,9-11,13-14,17,21-23H,3,5,8,12H2,1H3/b4-2+/t17-/m0/s1
Canonical SMILES:	COc1cc(CC[C@H](CC/C=C/c2ccc(cc2)O)O)ccc1O
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
NPO22901	Curcuma comosa	Species	Zingiberaceae	Eukaryota	Rhizomes			PMID[23910596]

Biological Activity

Activity Type	# Activity
IC50	1
Others	8

Activity Type	# Activity
Individual Protein	1
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	10000	nM	17331717
NPT2	Others	Unspecified		Inhibition	=	13.7	%	26988804
NPT2	Others	Unspecified		Activity	=	76	%	23820574
NPT2	Others	Unspecified		Inhibition	=	28.9	%	20025236
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Inhibition	<	17	%	22295903
NPT2	Others	Unspecified		Inhibition	=	8.9	%	20308377
NPT2	Others	Unspecified		Activity	=	84.6	%	25651042
NPT2	Others	Unspecified		Inhibition	=	27.2	%	12105963
NPT2	Others	Unspecified		Inhibition	=	37.8	%	17844994

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 NPC207613 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	215
0.1-0.2	989
0.2-0.3	2360
0.3-0.4	7302
0.4-0.5	6257
0.5-0.6	2892
0.6-0.7	6252
0.7-0.8	3441
0.8-0.85	669
0.85-0.9	350
0.9-0.95	134
0.95-1	28

Similarity Score	Similarity Level	Natural Product ID
0.9912	High Similarity	NPC312675
0.9912	High Similarity	NPC470212
0.9912	High Similarity	NPC324571
0.9912	High Similarity	NPC262156
0.9912	High Similarity	NPC184651
0.9912	High Similarity	NPC343720
0.9912	High Similarity	NPC54872
0.9912	High Similarity	NPC473853
0.9912	High Similarity	NPC113865
0.9741	High Similarity	NPC471693
0.9735	High Similarity	NPC470626
0.9655	High Similarity	NPC85488
0.9649	High Similarity	NPC24474
0.9649	High Similarity	NPC311595
0.9646	High Similarity	NPC164386
0.9646	High Similarity	NPC293619
0.9576	High Similarity	NPC148627
0.9573	High Similarity	NPC280704
0.9569	High Similarity	NPC127389
0.9569	High Similarity	NPC290451
0.9565	High Similarity	NPC117780
0.9565	High Similarity	NPC227217
0.9565	High Similarity	NPC165133
0.9565	High Similarity	NPC56214
0.9565	High Similarity	NPC232316
0.9565	High Similarity	NPC242885
0.9565	High Similarity	NPC95614
0.9561	High Similarity	NPC474214
0.9478	High Similarity	NPC310338
0.9478	High Similarity	NPC474320
0.9478	High Similarity	NPC281298
0.9417	High Similarity	NPC118533
0.9417	High Similarity	NPC165045
0.9412	High Similarity	NPC194519
0.9407	High Similarity	NPC317769
0.9407	High Similarity	NPC31344
0.9402	High Similarity	NPC38996
0.9402	High Similarity	NPC160380
0.9391	High Similarity	NPC474040
0.9339	High Similarity	NPC470213
0.9339	High Similarity	NPC252307
0.9339	High Similarity	NPC206615
0.9339	High Similarity	NPC245826
0.9339	High Similarity	NPC474178
0.9339	High Similarity	NPC98631
0.9339	High Similarity	NPC186843
0.9333	High Similarity	NPC178284
0.9333	High Similarity	NPC191037
0.9333	High Similarity	NPC58607
0.9328	High Similarity	NPC114901
0.9328	High Similarity	NPC293701
0.9328	High Similarity	NPC48990
0.9262	High Similarity	NPC475875
0.9262	High Similarity	NPC476968
0.9262	High Similarity	NPC170844
0.9262	High Similarity	NPC212015
0.9256	High Similarity	NPC292056
0.9256	High Similarity	NPC319625
0.9256	High Similarity	NPC41706
0.9256	High Similarity	NPC147821
0.9256	High Similarity	NPC118787
0.9256	High Similarity	NPC111247
0.9256	High Similarity	NPC163332
0.9256	High Similarity	NPC183181
0.9256	High Similarity	NPC5428
0.9237	High Similarity	NPC476343
0.9224	High Similarity	NPC255675
0.9187	High Similarity	NPC123196
0.9187	High Similarity	NPC311419
0.9187	High Similarity	NPC143483
0.9187	High Similarity	NPC187998
0.9187	High Similarity	NPC153739
0.9187	High Similarity	NPC77040
0.9187	High Similarity	NPC215941
0.9187	High Similarity	NPC42300
0.9187	High Similarity	NPC244246
0.9187	High Similarity	NPC145305
0.9187	High Similarity	NPC64201
0.9187	High Similarity	NPC92164
0.9187	High Similarity	NPC319282
0.9187	High Similarity	NPC257582
0.9187	High Similarity	NPC174495
0.9187	High Similarity	NPC137427
0.9187	High Similarity	NPC275724
0.9187	High Similarity	NPC241522
0.9187	High Similarity	NPC242807
0.9187	High Similarity	NPC65935
0.918	High Similarity	NPC21867
0.918	High Similarity	NPC128208
0.918	High Similarity	NPC11258
0.918	High Similarity	NPC282703
0.918	High Similarity	NPC307050
0.918	High Similarity	NPC45774
0.918	High Similarity	NPC277458
0.918	High Similarity	NPC184733
0.918	High Similarity	NPC129570
0.9167	High Similarity	NPC94276
0.9167	High Similarity	NPC109822
0.916	High Similarity	NPC71090
0.9145	High Similarity	NPC181969
0.9145	High Similarity	NPC320987
0.9138	High Similarity	NPC86947
0.9115	High Similarity	NPC78918
0.9115	High Similarity	NPC173746
0.9115	High Similarity	NPC257124
0.9115	High Similarity	NPC8547
0.9115	High Similarity	NPC139617
0.9115	High Similarity	NPC156840
0.9113	High Similarity	NPC277804
0.9113	High Similarity	NPC474017
0.9106	High Similarity	NPC86030
0.9106	High Similarity	NPC5851
0.9098	High Similarity	NPC106511
0.9091	High Similarity	NPC9067
0.9091	High Similarity	NPC233410
0.9091	High Similarity	NPC57490
0.9091	High Similarity	NPC298757
0.9091	High Similarity	NPC203133
0.9091	High Similarity	NPC117214
0.9091	High Similarity	NPC472093
0.9091	High Similarity	NPC53305
0.9091	High Similarity	NPC193544
0.9091	High Similarity	NPC228771
0.9091	High Similarity	NPC475169
0.9091	High Similarity	NPC17943
0.9091	High Similarity	NPC116907
0.9091	High Similarity	NPC208950
0.9091	High Similarity	NPC29008
0.9091	High Similarity	NPC266705
0.9091	High Similarity	NPC257589
0.9091	High Similarity	NPC251855
0.9091	High Similarity	NPC221077
0.9083	High Similarity	NPC228922
0.9083	High Similarity	NPC197757
0.9076	High Similarity	NPC470804
0.9068	High Similarity	NPC177475
0.9068	High Similarity	NPC148615
0.9068	High Similarity	NPC35071
0.9052	High Similarity	NPC221049
0.904	High Similarity	NPC106739
0.904	High Similarity	NPC253105
0.904	High Similarity	NPC201587
0.9032	High Similarity	NPC173308
0.9032	High Similarity	NPC472338
0.9032	High Similarity	NPC181079
0.9027	High Similarity	NPC147634
0.9027	High Similarity	NPC226401
0.9027	High Similarity	NPC79793
0.9027	High Similarity	NPC120982
0.9027	High Similarity	NPC137685
0.9027	High Similarity	NPC174096
0.9024	High Similarity	NPC72529
0.9024	High Similarity	NPC472968
0.9024	High Similarity	NPC470084
0.9016	High Similarity	NPC92207
0.9016	High Similarity	NPC274356
0.9016	High Similarity	NPC213552
0.9016	High Similarity	NPC304630
0.9016	High Similarity	NPC120225
0.9016	High Similarity	NPC127937
0.9016	High Similarity	NPC17837
0.9	High Similarity	NPC41562
0.8992	High Similarity	NPC14007
0.8992	High Similarity	NPC109083
0.8992	High Similarity	NPC60962
0.8992	High Similarity	NPC224814
0.8992	High Similarity	NPC189844
0.8992	High Similarity	NPC269843
0.8983	High Similarity	NPC135961
0.8968	High Similarity	NPC475840
0.896	High Similarity	NPC161557
0.896	High Similarity	NPC470096
0.896	High Similarity	NPC228346
0.896	High Similarity	NPC40432
0.896	High Similarity	NPC158079
0.896	High Similarity	NPC115207
0.896	High Similarity	NPC470095
0.896	High Similarity	NPC27843
0.896	High Similarity	NPC7171
0.896	High Similarity	NPC472597
0.8957	High Similarity	NPC165106
0.8947	High Similarity	NPC257430
0.8947	High Similarity	NPC179002
0.8947	High Similarity	NPC187583
0.8943	High Similarity	NPC21563
0.8943	High Similarity	NPC293641
0.8943	High Similarity	NPC124452
0.8943	High Similarity	NPC324112
0.8943	High Similarity	NPC236791
0.8943	High Similarity	NPC282000
0.8943	High Similarity	NPC159968
0.8943	High Similarity	NPC20287
0.8943	High Similarity	NPC12022
0.8943	High Similarity	NPC20404
0.8943	High Similarity	NPC293054
0.8943	High Similarity	NPC74817
0.8943	High Similarity	NPC82679
0.8943	High Similarity	NPC169474
0.8943	High Similarity	NPC127587
0.8943	High Similarity	NPC246620

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC207613 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	225
0.1-0.2	840
0.2-0.3	1389
0.3-0.4	2524
0.4-0.5	2059
0.5-0.6	1073
0.6-0.7	781
0.7-0.8	250
0.8-0.85	12
0.85-0.9	6
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9262	High Similarity	NPD3027	Phase 3
0.9115	High Similarity	NPD228	Approved
0.8957	High Similarity	NPD5283	Phase 1
0.877	High Similarity	NPD4379	Clinical (unspecified phase)
0.8609	High Similarity	NPD3022	Approved
0.8609	High Similarity	NPD3021	Approved
0.8594	High Similarity	NPD3619	Clinical (unspecified phase)
0.8594	High Similarity	NPD3620	Phase 2
0.845	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.845	Intermediate Similarity	NPD1613	Approved
0.8362	Intermediate Similarity	NPD2684	Approved
0.8361	Intermediate Similarity	NPD1357	Approved
0.8235	Intermediate Similarity	NPD7843	Approved
0.8197	Intermediate Similarity	NPD5536	Phase 2
0.8182	Intermediate Similarity	NPD7157	Approved
0.814	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8088	Intermediate Similarity	NPD3060	Approved
0.8062	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8031	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD4060	Phase 1
0.7955	Intermediate Similarity	NPD2674	Phase 3
0.7895	Intermediate Similarity	NPD1558	Phase 1
0.7891	Intermediate Similarity	NPD2983	Phase 2
0.7891	Intermediate Similarity	NPD2982	Phase 2
0.7876	Intermediate Similarity	NPD2860	Approved
0.7876	Intermediate Similarity	NPD2859	Approved
0.7857	Intermediate Similarity	NPD6516	Phase 2
0.7857	Intermediate Similarity	NPD5846	Approved
0.7846	Intermediate Similarity	NPD6584	Phase 3
0.7826	Intermediate Similarity	NPD3020	Approved
0.7826	Intermediate Similarity	NPD4162	Approved
0.7815	Intermediate Similarity	NPD290	Approved
0.7812	Intermediate Similarity	NPD2981	Phase 2
0.7788	Intermediate Similarity	NPD9296	Approved
0.7788	Intermediate Similarity	NPD2934	Approved
0.7788	Intermediate Similarity	NPD2933	Approved
0.7786	Intermediate Similarity	NPD9494	Approved
0.7786	Intermediate Similarity	NPD3018	Phase 2
0.7786	Intermediate Similarity	NPD2861	Phase 2
0.7744	Intermediate Similarity	NPD5110	Phase 2
0.7744	Intermediate Similarity	NPD3145	Approved
0.7744	Intermediate Similarity	NPD3144	Approved
0.7744	Intermediate Similarity	NPD5111	Phase 2
0.7744	Intermediate Similarity	NPD5109	Approved
0.7742	Intermediate Similarity	NPD6671	Approved
0.7734	Intermediate Similarity	NPD3705	Approved
0.7731	Intermediate Similarity	NPD968	Approved
0.7727	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD5241	Discontinued
0.7698	Intermediate Similarity	NPD5177	Phase 3
0.7698	Intermediate Similarity	NPD4237	Approved
0.7698	Intermediate Similarity	NPD4236	Phase 3
0.7692	Intermediate Similarity	NPD291	Approved
0.7686	Intermediate Similarity	NPD5451	Approved
0.7681	Intermediate Similarity	NPD7266	Discontinued
0.7669	Intermediate Similarity	NPD7095	Approved
0.7643	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD4110	Phase 3
0.7643	Intermediate Similarity	NPD6331	Phase 2
0.7619	Intermediate Similarity	NPD2978	Approved
0.7619	Intermediate Similarity	NPD2977	Approved
0.7615	Intermediate Similarity	NPD6583	Phase 3
0.7615	Intermediate Similarity	NPD6582	Phase 2
0.7612	Intermediate Similarity	NPD6798	Discontinued
0.7594	Intermediate Similarity	NPD4908	Phase 1
0.7591	Intermediate Similarity	NPD4536	Approved
0.7591	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD4538	Approved
0.7574	Intermediate Similarity	NPD3657	Discovery
0.7574	Intermediate Similarity	NPD6355	Discontinued
0.7574	Intermediate Similarity	NPD5735	Approved
0.7557	Intermediate Similarity	NPD2922	Phase 1
0.7556	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1934	Approved
0.7538	Intermediate Similarity	NPD2231	Phase 2
0.7538	Intermediate Similarity	NPD2235	Phase 2
0.7519	Intermediate Similarity	NPD3847	Discontinued
0.75	Intermediate Similarity	NPD5535	Approved
0.75	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD2161	Phase 2
0.7481	Intermediate Similarity	NPD5718	Phase 2
0.7481	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD6896	Approved
0.7464	Intermediate Similarity	NPD6895	Approved
0.7462	Intermediate Similarity	NPD3092	Approved
0.7462	Intermediate Similarity	NPD1610	Phase 2
0.7447	Intermediate Similarity	NPD6674	Discontinued
0.7447	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD4626	Approved
0.7442	Intermediate Similarity	NPD2667	Approved
0.7442	Intermediate Similarity	NPD2668	Approved
0.7429	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD4062	Phase 3
0.7426	Intermediate Similarity	NPD6233	Phase 2
0.7424	Intermediate Similarity	NPD8651	Approved
0.7422	Intermediate Similarity	NPD1548	Phase 1
0.7422	Intermediate Similarity	NPD3091	Approved
0.741	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD5960	Phase 3
0.741	Intermediate Similarity	NPD5588	Approved
0.7405	Intermediate Similarity	NPD2233	Approved
0.7405	Intermediate Similarity	NPD2232	Approved
0.7405	Intermediate Similarity	NPD2230	Approved
0.7394	Intermediate Similarity	NPD4628	Phase 3
0.7394	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD1358	Approved
0.7372	Intermediate Similarity	NPD3059	Approved
0.7372	Intermediate Similarity	NPD3062	Approved
0.7372	Intermediate Similarity	NPD4140	Approved
0.7372	Intermediate Similarity	NPD3061	Approved
0.7372	Intermediate Similarity	NPD2238	Phase 2
0.7368	Intermediate Similarity	NPD3094	Phase 2
0.7364	Intermediate Similarity	NPD1651	Approved
0.736	Intermediate Similarity	NPD821	Approved
0.7348	Intermediate Similarity	NPD1669	Approved
0.7348	Intermediate Similarity	NPD3685	Discontinued
0.7348	Intermediate Similarity	NPD5327	Phase 3
0.7328	Intermediate Similarity	NPD1091	Approved
0.7328	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD37	Approved
0.7313	Intermediate Similarity	NPD4624	Approved
0.731	Intermediate Similarity	NPD4123	Phase 3
0.7308	Intermediate Similarity	NPD9384	Approved
0.7308	Intermediate Similarity	NPD9381	Approved
0.7305	Intermediate Similarity	NPD5763	Approved
0.7305	Intermediate Similarity	NPD5762	Approved
0.7303	Intermediate Similarity	NPD6234	Discontinued
0.7293	Intermediate Similarity	NPD1283	Approved
0.729	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD6166	Phase 2
0.7285	Intermediate Similarity	NPD3882	Suspended
0.7279	Intermediate Similarity	NPD1653	Approved
0.7273	Intermediate Similarity	NPD4535	Phase 3
0.7267	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2801	Approved
0.7266	Intermediate Similarity	NPD6653	Approved
0.7266	Intermediate Similarity	NPD3596	Phase 2
0.7266	Intermediate Similarity	NPD5314	Approved
0.7265	Intermediate Similarity	NPD844	Approved
0.726	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD52	Approved
0.726	Intermediate Similarity	NPD7526	Approved
0.7254	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD3496	Discontinued
0.7239	Intermediate Similarity	NPD3053	Approved
0.7239	Intermediate Similarity	NPD3055	Approved
0.7234	Intermediate Similarity	NPD2935	Discontinued
0.7234	Intermediate Similarity	NPD6032	Approved
0.7231	Intermediate Similarity	NPD5691	Approved
0.723	Intermediate Similarity	NPD4005	Discontinued
0.7222	Intermediate Similarity	NPD2677	Approved
0.7222	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6190	Approved
0.7222	Intermediate Similarity	NPD9379	Approved
0.7222	Intermediate Similarity	NPD9377	Approved
0.7218	Intermediate Similarity	NPD9622	Approved
0.72	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD709	Approved
0.7185	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD3540	Phase 1
0.7183	Intermediate Similarity	NPD1375	Discontinued
0.7176	Intermediate Similarity	NPD3095	Discontinued
0.7172	Intermediate Similarity	NPD5058	Phase 3
0.7171	Intermediate Similarity	NPD4967	Phase 2
0.7171	Intermediate Similarity	NPD4966	Approved
0.7171	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD4965	Approved
0.7167	Intermediate Similarity	NPD1242	Phase 1
0.7164	Intermediate Similarity	NPD5311	Approved
0.7164	Intermediate Similarity	NPD5310	Approved
0.7163	Intermediate Similarity	NPD2156	Approved
0.7163	Intermediate Similarity	NPD2155	Approved
0.7163	Intermediate Similarity	NPD2154	Approved
0.7162	Intermediate Similarity	NPD3686	Approved
0.7162	Intermediate Similarity	NPD3687	Approved
0.7154	Intermediate Similarity	NPD6581	Approved
0.7154	Intermediate Similarity	NPD6580	Approved
0.7154	Intermediate Similarity	NPD1894	Discontinued
0.7154	Intermediate Similarity	NPD1182	Approved
0.7154	Intermediate Similarity	NPD3134	Approved
0.7153	Intermediate Similarity	NPD8166	Discontinued
0.7153	Intermediate Similarity	NPD4625	Phase 3
0.7143	Intermediate Similarity	NPD3054	Approved
0.7143	Intermediate Similarity	NPD3052	Approved
0.7143	Intermediate Similarity	NPD6353	Approved
0.7133	Intermediate Similarity	NPD2424	Discontinued
0.7133	Intermediate Similarity	NPD2808	Discontinued
0.7133	Intermediate Similarity	NPD4534	Discontinued
0.7133	Intermediate Similarity	NPD7153	Discontinued
0.7124	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD7041	Phase 2
0.7123	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD4357	Discontinued
0.7122	Intermediate Similarity	NPD3597	Clinical (unspecified phase)

Structure

NPC207613 OpenBabel07101718282D 24 25 0 0 1 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 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 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 -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 -10.3923 0.0000 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 -3.4641 0.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 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 -4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 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 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 1 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72164689
ChEMBL	CHEMBL2426106
ZINC

Physicochemical Properties

Molecular Weight:	328.17
ALogP:	-1.2733
MLogP:	3.22
XLogP:	4.349
# Rotatable Bonds:	12
Polar Surface Area:	69.92
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	24

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