NPASS Natural Product

Natural Product: NPC183700

Natural Product ID:	NPC183700
Common Name:	(E)-4-Hydroxyphenethyl 3-(4'-Hydroxyphenyl)Acrylate
IUPAC Name:	2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C17H16O4
Standard InCHIKey:	ZCFLGZLKECDZFW-BJMVGYQFSA-N
Standard InCHI:	InChI=1S/C17H16O4/c18-15-6-1-13(2-7-15)5-10-17(20)21-12-11-14-3-8-16(19)9-4-14/h1-10,18-19H,11-12H2/b10-5+
Canonical SMILES:	O=C(/C=C/c1ccc(cc1)O)OCCc1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO29683	Sargentodoxae caulis	NA	NA	NA	TCMSP*
NPO29713	Daturae flos	NA	NA	NA	TCMSP*
NPO29548	Polygoni orientalis fructus	NA	NA	NA	TCMSP*

Biological Activity

Activity Type	# Activity
IC50	4
Ki	12

Activity Type	# Activity
Cell Line	3
Individual Protein	13

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	>	50000	nM	26498394
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	3870	nM	26498394
NPT1146	Individual Protein	Carbonic anhydrase III	Homo sapiens	Ki	>	50000	nM	26498394
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	9670	nM	26498394
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	850	nM	26498394
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	620	nM	26498394
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	510	nM	26498394
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	730	nM	26498394
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	710	nM	26498394
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	12700	nM	26498394
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	Ki	=	13900	nM	26498394
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	370	nM	26498394
NPT1337	Individual Protein	Hepatocyte growth factor receptor	Homo sapiens	IC50	=	20200	nM	27258622
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	59900	nM	27258622
NPT784	Cell Line	MDA-MB-468	Homo sapiens	IC50	=	64200	nM	27258622
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	30500	nM	27258622

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 NPC183700 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	156
0.1-0.2	845
0.2-0.3	2085
0.3-0.4	5200
0.4-0.5	8097
0.5-0.6	3889
0.6-0.7	7713
0.7-0.8	2650
0.8-0.85	200
0.85-0.9	43
0.9-0.95	9
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9706	High Similarity	NPC260952
0.9612	High Similarity	NPC206341
0.9333	High Similarity	NPC79543
0.9189	High Similarity	NPC141791
0.9189	High Similarity	NPC263386
0.9126	High Similarity	NPC304638
0.9091	High Similarity	NPC128249
0.9065	High Similarity	NPC63345
0.9027	High Similarity	NPC470849
0.9027	High Similarity	NPC470848
0.9	High Similarity	NPC296526
0.8981	High Similarity	NPC139946
0.8952	High Similarity	NPC127676
0.8947	High Similarity	NPC147654
0.8932	High Similarity	NPC253746
0.8929	High Similarity	NPC275519
0.8839	High Similarity	NPC122117
0.8835	High Similarity	NPC130193
0.8835	High Similarity	NPC171843
0.8796	High Similarity	NPC471954
0.8796	High Similarity	NPC75272
0.8761	High Similarity	NPC203124
0.8761	High Similarity	NPC309434
0.8738	High Similarity	NPC201967
0.8692	High Similarity	NPC92623
0.8692	High Similarity	NPC135464
0.8627	High Similarity	NPC81010
0.8627	High Similarity	NPC32977
0.8598	High Similarity	NPC233396
0.8598	High Similarity	NPC154899
0.8596	High Similarity	NPC311091
0.8596	High Similarity	NPC471033
0.8585	High Similarity	NPC68269
0.8585	High Similarity	NPC135784
0.8584	High Similarity	NPC281277
0.8571	High Similarity	NPC261453
0.8571	High Similarity	NPC213552
0.8571	High Similarity	NPC120225
0.8571	High Similarity	NPC328593
0.8571	High Similarity	NPC33749
0.8559	High Similarity	NPC10154
0.8559	High Similarity	NPC474532
0.8559	High Similarity	NPC265413
0.8532	High Similarity	NPC31274
0.8522	High Similarity	NPC264976
0.8519	High Similarity	NPC29989
0.8519	High Similarity	NPC69332
0.8519	High Similarity	NPC70843
0.8519	High Similarity	NPC95178
0.8509	High Similarity	NPC175799
0.8509	High Similarity	NPC200988
0.8509	High Similarity	NPC145023
0.8509	High Similarity	NPC610
0.85	High Similarity	NPC288416
0.8496	Intermediate Similarity	NPC474967
0.8496	Intermediate Similarity	NPC23402
0.8496	Intermediate Similarity	NPC233669
0.8491	Intermediate Similarity	NPC7686
0.8491	Intermediate Similarity	NPC40258
0.8491	Intermediate Similarity	NPC91461
0.8491	Intermediate Similarity	NPC94343
0.8487	Intermediate Similarity	NPC289459
0.8487	Intermediate Similarity	NPC137416
0.8482	Intermediate Similarity	NPC95381
0.8476	Intermediate Similarity	NPC216468
0.8476	Intermediate Similarity	NPC51333
0.8476	Intermediate Similarity	NPC78119
0.8476	Intermediate Similarity	NPC132078
0.8475	Intermediate Similarity	NPC14141
0.8455	Intermediate Similarity	NPC88141
0.8455	Intermediate Similarity	NPC265211
0.8455	Intermediate Similarity	NPC306045
0.8447	Intermediate Similarity	NPC151715
0.8435	Intermediate Similarity	NPC86198
0.843	Intermediate Similarity	NPC2596
0.8426	Intermediate Similarity	NPC303141
0.8426	Intermediate Similarity	NPC243677
0.8421	Intermediate Similarity	NPC19290
0.8411	Intermediate Similarity	NPC470202
0.8407	Intermediate Similarity	NPC217472
0.8407	Intermediate Similarity	NPC41851
0.8407	Intermediate Similarity	NPC285350
0.8403	Intermediate Similarity	NPC246704
0.8403	Intermediate Similarity	NPC288945
0.8396	Intermediate Similarity	NPC213730
0.8393	Intermediate Similarity	NPC42911
0.8393	Intermediate Similarity	NPC17693
0.8393	Intermediate Similarity	NPC228988
0.8393	Intermediate Similarity	NPC290353
0.8393	Intermediate Similarity	NPC153795
0.8365	Intermediate Similarity	NPC26244
0.8365	Intermediate Similarity	NPC286006
0.8365	Intermediate Similarity	NPC246679
0.8362	Intermediate Similarity	NPC470214
0.8362	Intermediate Similarity	NPC470215
0.8362	Intermediate Similarity	NPC70084
0.8362	Intermediate Similarity	NPC109371
0.8361	Intermediate Similarity	NPC83062
0.8349	Intermediate Similarity	NPC326447
0.8349	Intermediate Similarity	NPC113457
0.8333	Intermediate Similarity	NPC2518
0.8333	Intermediate Similarity	NPC51345
0.8305	Intermediate Similarity	NPC7830
0.8305	Intermediate Similarity	NPC251259
0.8304	Intermediate Similarity	NPC226250
0.8304	Intermediate Similarity	NPC297657
0.8304	Intermediate Similarity	NPC470355
0.8286	Intermediate Similarity	NPC473388
0.8279	Intermediate Similarity	NPC219923
0.8273	Intermediate Similarity	NPC151530
0.8273	Intermediate Similarity	NPC157473
0.8264	Intermediate Similarity	NPC118584
0.8252	Intermediate Similarity	NPC45040
0.825	Intermediate Similarity	NPC60517
0.825	Intermediate Similarity	NPC146886
0.825	Intermediate Similarity	NPC20443
0.8241	Intermediate Similarity	NPC179686
0.8235	Intermediate Similarity	NPC213156
0.8235	Intermediate Similarity	NPC52097
0.8235	Intermediate Similarity	NPC240108
0.8235	Intermediate Similarity	NPC296202
0.823	Intermediate Similarity	NPC199462
0.823	Intermediate Similarity	NPC131530
0.8226	Intermediate Similarity	NPC198388
0.8226	Intermediate Similarity	NPC478255
0.8226	Intermediate Similarity	NPC46137
0.8226	Intermediate Similarity	NPC108553
0.8226	Intermediate Similarity	NPC235294
0.822	Intermediate Similarity	NPC476872
0.822	Intermediate Similarity	NPC131868
0.8211	Intermediate Similarity	NPC214246
0.8208	Intermediate Similarity	NPC140619
0.8198	Intermediate Similarity	NPC470039
0.819	Intermediate Similarity	NPC257182
0.819	Intermediate Similarity	NPC65791
0.819	Intermediate Similarity	NPC325295
0.819	Intermediate Similarity	NPC76308
0.819	Intermediate Similarity	NPC278652
0.8182	Intermediate Similarity	NPC83218
0.8182	Intermediate Similarity	NPC188677
0.8182	Intermediate Similarity	NPC67951
0.8182	Intermediate Similarity	NPC176971
0.8182	Intermediate Similarity	NPC126991
0.8173	Intermediate Similarity	NPC181709
0.8167	Intermediate Similarity	NPC285345
0.8167	Intermediate Similarity	NPC212541
0.8165	Intermediate Similarity	NPC109637
0.8165	Intermediate Similarity	NPC261573
0.8165	Intermediate Similarity	NPC8931
0.8165	Intermediate Similarity	NPC120693
0.816	Intermediate Similarity	NPC25581
0.816	Intermediate Similarity	NPC5419
0.816	Intermediate Similarity	NPC18074
0.816	Intermediate Similarity	NPC61
0.8158	Intermediate Similarity	NPC123175
0.8158	Intermediate Similarity	NPC176730
0.8155	Intermediate Similarity	NPC119631
0.8155	Intermediate Similarity	NPC300017
0.8151	Intermediate Similarity	NPC11724
0.8151	Intermediate Similarity	NPC472271
0.8142	Intermediate Similarity	NPC177576
0.8142	Intermediate Similarity	NPC234376
0.8136	Intermediate Similarity	NPC233282
0.8131	Intermediate Similarity	NPC245561
0.813	Intermediate Similarity	NPC225307
0.813	Intermediate Similarity	NPC110313
0.813	Intermediate Similarity	NPC217431
0.813	Intermediate Similarity	NPC79332
0.8125	Intermediate Similarity	NPC474272
0.812	Intermediate Similarity	NPC277460
0.812	Intermediate Similarity	NPC27633
0.812	Intermediate Similarity	NPC94298
0.8115	Intermediate Similarity	NPC110211
0.8115	Intermediate Similarity	NPC61181
0.8115	Intermediate Similarity	NPC204579
0.8115	Intermediate Similarity	NPC471157
0.8113	Intermediate Similarity	NPC216520
0.8113	Intermediate Similarity	NPC283711
0.8113	Intermediate Similarity	NPC292730
0.8113	Intermediate Similarity	NPC132271
0.8113	Intermediate Similarity	NPC82664
0.8103	Intermediate Similarity	NPC301651
0.8103	Intermediate Similarity	NPC123559
0.8103	Intermediate Similarity	NPC473556
0.8099	Intermediate Similarity	NPC213414
0.8099	Intermediate Similarity	NPC89630
0.8095	Intermediate Similarity	NPC168799
0.8095	Intermediate Similarity	NPC128062
0.8095	Intermediate Similarity	NPC155209
0.8091	Intermediate Similarity	NPC227255
0.8091	Intermediate Similarity	NPC128730
0.8091	Intermediate Similarity	NPC473855
0.8087	Intermediate Similarity	NPC197513
0.8083	Intermediate Similarity	NPC132518
0.8083	Intermediate Similarity	NPC325301
0.8083	Intermediate Similarity	NPC327070
0.8083	Intermediate Similarity	NPC477151
0.808	Intermediate Similarity	NPC138777
0.808	Intermediate Similarity	NPC246869
0.808	Intermediate Similarity	NPC225384

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC183700 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	744
0.2-0.3	1172
0.3-0.4	2213
0.4-0.5	2489
0.5-0.6	1343
0.6-0.7	885
0.7-0.8	142
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8447	Intermediate Similarity	NPD2933	Approved
0.8447	Intermediate Similarity	NPD2934	Approved
0.8365	Intermediate Similarity	NPD2859	Approved
0.8365	Intermediate Similarity	NPD2860	Approved
0.8349	Intermediate Similarity	NPD3134	Approved
0.8273	Intermediate Similarity	NPD1358	Approved
0.8131	Intermediate Similarity	NPD3020	Approved
0.812	Intermediate Similarity	NPD9545	Approved
0.807	Intermediate Similarity	NPD5535	Approved
0.7966	Intermediate Similarity	NPD1894	Discontinued
0.7917	Intermediate Similarity	NPD3847	Discontinued
0.7857	Intermediate Similarity	NPD968	Approved
0.7857	Intermediate Similarity	NPD3764	Approved
0.7851	Intermediate Similarity	NPD1535	Discovery
0.7787	Intermediate Similarity	NPD1481	Phase 2
0.7786	Intermediate Similarity	NPD7266	Discontinued
0.7769	Intermediate Similarity	NPD3496	Discontinued
0.7734	Intermediate Similarity	NPD4060	Phase 1
0.7724	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7705	Intermediate Similarity	NPD422	Phase 1
0.7686	Intermediate Similarity	NPD4626	Approved
0.7674	Intermediate Similarity	NPD4340	Discontinued
0.7652	Intermediate Similarity	NPD3021	Approved
0.7652	Intermediate Similarity	NPD3022	Approved
0.7647	Intermediate Similarity	NPD9493	Approved
0.7632	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7611	Intermediate Similarity	NPD9697	Approved
0.7603	Intermediate Similarity	NPD5691	Approved
0.76	Intermediate Similarity	NPD1203	Approved
0.76	Intermediate Similarity	NPD2797	Approved
0.7593	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD6798	Discontinued
0.7576	Intermediate Similarity	NPD2935	Discontinued
0.7573	Intermediate Similarity	NPD111	Approved
0.7568	Intermediate Similarity	NPD3028	Approved
0.7565	Intermediate Similarity	NPD2684	Approved
0.7542	Intermediate Similarity	NPD1241	Discontinued
0.7537	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD1548	Phase 1
0.752	Intermediate Similarity	NPD3225	Approved
0.7519	Intermediate Similarity	NPD4062	Phase 3
0.7519	Intermediate Similarity	NPD6233	Phase 2
0.75	Intermediate Similarity	NPD5163	Phase 2
0.7481	Intermediate Similarity	NPD4628	Phase 3
0.7481	Intermediate Similarity	NPD8166	Discontinued
0.748	Intermediate Similarity	NPD5736	Approved
0.7477	Intermediate Similarity	NPD1238	Approved
0.7458	Intermediate Similarity	NPD7843	Approved
0.7442	Intermediate Similarity	NPD3268	Approved
0.744	Intermediate Similarity	NPD6583	Phase 3
0.744	Intermediate Similarity	NPD6582	Phase 2
0.7438	Intermediate Similarity	NPD5536	Phase 2
0.7426	Intermediate Similarity	NPD6190	Approved
0.7422	Intermediate Similarity	NPD6832	Phase 2
0.7411	Intermediate Similarity	NPD1242	Phase 1
0.7405	Intermediate Similarity	NPD6355	Discontinued
0.7372	Intermediate Similarity	NPD7440	Discontinued
0.7368	Intermediate Similarity	NPD2799	Discontinued
0.7368	Intermediate Similarity	NPD5909	Discontinued
0.7364	Intermediate Similarity	NPD7095	Approved
0.735	Intermediate Similarity	NPD5451	Approved
0.7345	Intermediate Similarity	NPD940	Approved
0.7345	Intermediate Similarity	NPD846	Approved
0.7323	Intermediate Similarity	NPD1164	Approved
0.7317	Intermediate Similarity	NPD5585	Approved
0.7311	Intermediate Similarity	NPD821	Approved
0.7302	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD4908	Phase 1
0.7287	Intermediate Similarity	NPD2614	Approved
0.7281	Intermediate Similarity	NPD6647	Phase 2
0.728	Intermediate Similarity	NPD1610	Phase 2
0.7273	Intermediate Similarity	NPD4198	Discontinued
0.7273	Intermediate Similarity	NPD7157	Approved
0.7266	Intermediate Similarity	NPD6584	Phase 3
0.7265	Intermediate Similarity	NPD74	Approved
0.7265	Intermediate Similarity	NPD9266	Approved
0.7258	Intermediate Similarity	NPD6516	Phase 2
0.7258	Intermediate Similarity	NPD5846	Approved
0.7252	Intermediate Similarity	NPD6663	Approved
0.725	Intermediate Similarity	NPD5283	Phase 1
0.7244	Intermediate Similarity	NPD1283	Approved
0.7227	Intermediate Similarity	NPD228	Approved
0.7226	Intermediate Similarity	NPD3750	Approved
0.7222	Intermediate Similarity	NPD3972	Approved
0.7222	Intermediate Similarity	NPD9717	Approved
0.7209	Intermediate Similarity	NPD2861	Phase 2
0.7207	Intermediate Similarity	NPD1809	Phase 2
0.7207	Intermediate Similarity	NPD844	Approved
0.7197	Intermediate Similarity	NPD4140	Approved
0.7185	Intermediate Similarity	NPD1551	Phase 2
0.7183	Intermediate Similarity	NPD3455	Phase 2
0.7182	Intermediate Similarity	NPD845	Approved
0.7179	Intermediate Similarity	NPD9263	Approved
0.7179	Intermediate Similarity	NPD9264	Approved
0.7179	Intermediate Similarity	NPD9267	Approved
0.7176	Intermediate Similarity	NPD2313	Discontinued
0.7176	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD7097	Phase 1
0.7153	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD230	Phase 1
0.7143	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5124	Phase 1
0.7131	Intermediate Similarity	NPD256	Approved
0.7131	Intermediate Similarity	NPD6671	Approved
0.7131	Intermediate Similarity	NPD255	Approved
0.712	Intermediate Similarity	NPD1778	Approved
0.712	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD2182	Approved
0.7111	Intermediate Similarity	NPD1510	Phase 2
0.7111	Intermediate Similarity	NPD4308	Phase 3
0.7111	Intermediate Similarity	NPD7033	Discontinued
0.7107	Intermediate Similarity	NPD2228	Approved
0.7107	Intermediate Similarity	NPD2234	Approved
0.7107	Intermediate Similarity	NPD2229	Approved
0.7103	Intermediate Similarity	NPD1282	Approved
0.7101	Intermediate Similarity	NPD7003	Approved
0.7099	Intermediate Similarity	NPD3027	Phase 3
0.7097	Intermediate Similarity	NPD3091	Approved
0.7087	Intermediate Similarity	NPD1608	Approved
0.7083	Intermediate Similarity	NPD969	Suspended
0.7083	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD1549	Phase 2
0.708	Intermediate Similarity	NPD7596	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD5926	Approved
0.7073	Intermediate Similarity	NPD3596	Phase 2
0.7073	Intermediate Similarity	NPD694	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD9568	Approved
0.7071	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD6799	Approved
0.7069	Intermediate Similarity	NPD1237	Approved
0.7068	Intermediate Similarity	NPD1240	Approved
0.7068	Intermediate Similarity	NPD2979	Phase 3
0.7059	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4476	Approved
0.7059	Intermediate Similarity	NPD4477	Approved
0.7054	Intermediate Similarity	NPD3267	Approved
0.7054	Intermediate Similarity	NPD3266	Approved
0.7045	Intermediate Similarity	NPD3374	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD290	Approved
0.7031	Intermediate Similarity	NPD4359	Approved
0.7031	Intermediate Similarity	NPD3685	Discontinued
0.7027	Intermediate Similarity	NPD1202	Approved
0.7021	Intermediate Similarity	NPD3536	Discontinued
0.7008	Intermediate Similarity	NPD1281	Approved
0.7008	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2798	Approved
0.7	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD5745	Approved
0.6992	Remote Similarity	NPD520	Approved
0.6991	Remote Similarity	NPD288	Approved
0.6984	Remote Similarity	NPD2932	Approved
0.6984	Remote Similarity	NPD2668	Approved
0.6984	Remote Similarity	NPD3019	Approved
0.6984	Remote Similarity	NPD2667	Approved
0.6977	Remote Similarity	NPD1876	Approved
0.6975	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD6273	Approved
0.6972	Remote Similarity	NPD689	Discontinued
0.697	Remote Similarity	NPD3136	Phase 2
0.697	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7411	Suspended
0.6963	Remote Similarity	NPD1607	Approved
0.696	Remote Similarity	NPD6580	Approved
0.696	Remote Similarity	NPD6581	Approved
0.696	Remote Similarity	NPD1759	Phase 1
0.6957	Remote Similarity	NPD4534	Discontinued
0.6957	Remote Similarity	NPD5958	Discontinued
0.6957	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD2235	Phase 2
0.6953	Remote Similarity	NPD2231	Phase 2
0.6953	Remote Similarity	NPD2561	Approved
0.6953	Remote Similarity	NPD2562	Approved
0.6947	Remote Similarity	NPD454	Approved
0.6944	Remote Similarity	NPD7458	Discontinued
0.694	Remote Similarity	NPD826	Approved
0.694	Remote Similarity	NPD825	Approved
0.6934	Remote Similarity	NPD5408	Approved
0.6934	Remote Similarity	NPD1538	Phase 1
0.6934	Remote Similarity	NPD5406	Approved
0.6934	Remote Similarity	NPD1537	Approved
0.6934	Remote Similarity	NPD1519	Approved
0.6934	Remote Similarity	NPD5404	Approved
0.6934	Remote Similarity	NPD5405	Approved
0.6934	Remote Similarity	NPD6032	Approved
0.693	Remote Similarity	NPD9495	Approved
0.6929	Remote Similarity	NPD2354	Approved
0.6929	Remote Similarity	NPD3421	Phase 3
0.6929	Remote Similarity	NPD3887	Approved
0.6923	Remote Similarity	NPD6362	Approved
0.6923	Remote Similarity	NPD9610	Approved
0.6923	Remote Similarity	NPD9608	Approved
0.6917	Remote Similarity	NPD2067	Discontinued
0.6911	Remote Similarity	NPD9281	Approved
0.6911	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD2629	Approved

Structure

CID183700 OpenBabel06191715562D 21 22 0 0 0 0 0 0 0 0999 V2000 6.9282 4.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 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 -0.0000 1.0000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 8.6603 4.0000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 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 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 2 0 0 0 0 2 7 2 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 14 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16119626
ChEMBL	CHEMBL3628211
ZINC

Physicochemical Properties

Molecular Weight:	284.10
ALogP:	-0.3834
MLogP:	2.89
XLogP:	3.877
# Rotatable Bonds:	8
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	21

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