NPASS Natural Product

Natural Product: NPC85342

Natural Product ID:	NPC85342
Common Name:	Panicein B3
IUPAC Name:	3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde
Synonyms:	Panicein B3
Molecular Formula:	C21H24O4
Standard InCHIKey:	BCYBPYQVUROVFP-YIXHJXPBSA-N
Standard InCHI:	InChI=1S/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3/b13-4+
Canonical SMILES:	O=Cc1c(O)cc(c(c1C)CC/C(=C/Cc1cc(O)ccc1O)/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
NPO32520	reniera fulva	Species	NA	NA		Mediterranean		PMID[8388433]

Biological Activity

Activity Type	# Activity
GI50	55
Others	3

Activity Type	# Activity
Cell Line	58

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		15417	nM	8991944
NPT139	Cell Line	HT-29	Homo sapiens	GI50		20370.42	nM	19386499
NPT394	Cell Line	EKVX	Homo sapiens	GI50		31117.16	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	10924160
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		10115.79	nM	26343828
NPT369	Cell Line	ACHN	Homo sapiens	GI50		17538.81	nM	21044847
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		17782.79	nM	26636180
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		13899.53	nM	22703163
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		44463.13	nM	DrugMatrix in vivo data: Biochemistry
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		24888.57	nM	15711537
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	=	10000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		26424.09	nM	2895165
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		21577.44	nM	15165148
NPT401	Cell Line	786-0	Homo sapiens	GI50		25468.3	nM	22831798
NPT81	Cell Line	A549	Homo sapiens	GI50		27415.74	nM	22283451
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		23173.95	nM	20541427
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		24043.63	nM	25970729
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		27415.74	nM	24273633
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		39902.49	nM	22264149
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		20558.91	nM	18038969
NPT384	Cell Line	TK-10	Homo sapiens	GI50		34753.62	nM	23252603
NPT387	Cell Line	M14	Homo sapiens	GI50		23496.33	nM	24095018
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		17378.01	nM	24904967
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		21281.39	nM	22409377
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		29648.31	nM	21232955
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		32734.07	nM	DrugMatrix in vitro pharmacology data
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		43151.91	nM	8691203
NPT376	Cell Line	A498	Homo sapiens	GI50		40271.7	nM	2453615
NPT574	Cell Line	XF498	Homo sapiens	GI50		18793.17	nM	24328302
NPT386	Cell Line	KM12	Homo sapiens	GI50		32284.94	nM	16510283
NPT374	Cell Line	SF-539	Homo sapiens	GI50		18450.15	nM	17296745
NPT455	Cell Line	NCI-H522	Homo sapiens	TGI	=	23442.29	nM	20439614
NPT455	Cell Line	NCI-H522	Homo sapiens	LC50	=	54954.09	nM	20439614
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		22490.55	nM	19124661
NPT404	Cell Line	CCRF-CEM	Homo sapiens	TGI	=	30199.52	nM	10.6019/CHEMBL1201861
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	=	4466.84	nM	10.6019/CHEMBL1201861
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		18923.44	nM	23822611
NPT385	Cell Line	SR	Homo sapiens	GI50		28444.61	nM	15730242
NPT371	Cell Line	UO-31	Homo sapiens	GI50		23496.33	nM	18955522
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		4466.84	nM	19786606
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		19275.25	nM	DrugMatrix in vitro pharmacology data
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		14655.48	nM	22691154
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		17298.16	nM	199729
NPT399	Cell Line	SF-295	Homo sapiens	GI50		26977.39	nM	19783438
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		15922.09	nM	17503850
NPT395	Cell Line	SF-268	Homo sapiens	GI50		15848.93	nM	14738378
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		22961.49	nM	20405881
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		17701.09	nM	12086485
NPT116	Cell Line	HL-60	Homo sapiens	GI50		34593.94	nM	10425121
NPT368	Cell Line	SN12C	Homo sapiens	GI50		28183.83	nM	19702283
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		100000	nM	19586051
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		22438.82	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		17139.57	nM	25871540
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		22542.39	nM	18332172
NPT323	Cell Line	SW-620	Homo sapiens	GI50		45919.8	nM	20218657
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		24266.1	nM	21131198
NPT380	Cell Line	U-251	Homo sapiens	GI50		19498.45	nM	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 NPC85342 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	199
0.1-0.2	1168
0.2-0.3	1921
0.3-0.4	5408
0.4-0.5	8232
0.5-0.6	3465
0.6-0.7	6474
0.7-0.8	3622
0.8-0.85	334
0.85-0.9	58
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9466	High Similarity	NPC206207
0.944	High Similarity	NPC295202
0.944	High Similarity	NPC136342
0.944	High Similarity	NPC227741
0.944	High Similarity	NPC49647
0.936	High Similarity	NPC131799
0.9254	High Similarity	NPC187843
0.9077	High Similarity	NPC41847
0.8923	High Similarity	NPC474546
0.8889	High Similarity	NPC141368
0.8846	High Similarity	NPC48248
0.8846	High Similarity	NPC3009
0.8837	High Similarity	NPC306765
0.8828	High Similarity	NPC152525
0.8828	High Similarity	NPC68756
0.8815	High Similarity	NPC305060
0.8797	High Similarity	NPC314048
0.8797	High Similarity	NPC52407
0.8788	High Similarity	NPC205992
0.8769	High Similarity	NPC471530
0.8741	High Similarity	NPC272268
0.8722	High Similarity	NPC242358
0.8722	High Similarity	NPC110609
0.8722	High Similarity	NPC246693
0.872	High Similarity	NPC184527
0.8712	High Similarity	NPC31539
0.8712	High Similarity	NPC199253
0.8712	High Similarity	NPC136588
0.8692	High Similarity	NPC96915
0.8682	High Similarity	NPC234890
0.8682	High Similarity	NPC74507
0.8682	High Similarity	NPC173978
0.8676	High Similarity	NPC245923
0.8667	High Similarity	NPC283088
0.8657	High Similarity	NPC53896
0.8647	High Similarity	NPC244699
0.8647	High Similarity	NPC72669
0.8647	High Similarity	NPC474517
0.8636	High Similarity	NPC34414
0.8636	High Similarity	NPC99731
0.8636	High Similarity	NPC146647
0.8633	High Similarity	NPC329493
0.8603	High Similarity	NPC474813
0.8603	High Similarity	NPC118919
0.8603	High Similarity	NPC155211
0.8594	High Similarity	NPC295034
0.8593	High Similarity	NPC50924
0.8582	High Similarity	NPC70622
0.8571	High Similarity	NPC55949
0.8571	High Similarity	NPC62219
0.8561	High Similarity	NPC96024
0.8561	High Similarity	NPC282923
0.856	High Similarity	NPC477453
0.8551	High Similarity	NPC162939
0.855	High Similarity	NPC160499
0.8538	High Similarity	NPC142956
0.8538	High Similarity	NPC199273
0.8527	High Similarity	NPC11250
0.8527	High Similarity	NPC283514
0.8527	High Similarity	NPC307174
0.8519	High Similarity	NPC115458
0.8519	High Similarity	NPC477139
0.8516	High Similarity	NPC216216
0.8511	High Similarity	NPC10764
0.8507	High Similarity	NPC471851
0.85	High Similarity	NPC474961
0.8496	Intermediate Similarity	NPC276238
0.8496	Intermediate Similarity	NPC278928
0.8473	Intermediate Similarity	NPC137750
0.8467	Intermediate Similarity	NPC472308
0.8467	Intermediate Similarity	NPC86524
0.8467	Intermediate Similarity	NPC191976
0.8462	Intermediate Similarity	NPC375356
0.8462	Intermediate Similarity	NPC275145
0.8456	Intermediate Similarity	NPC474519
0.8456	Intermediate Similarity	NPC472262
0.8456	Intermediate Similarity	NPC202225
0.8456	Intermediate Similarity	NPC282780
0.8456	Intermediate Similarity	NPC161964
0.8456	Intermediate Similarity	NPC287604
0.8456	Intermediate Similarity	NPC166480
0.8451	Intermediate Similarity	NPC68441
0.845	Intermediate Similarity	NPC198336
0.845	Intermediate Similarity	NPC253627
0.8444	Intermediate Similarity	NPC58685
0.8438	Intermediate Similarity	NPC7151
0.8438	Intermediate Similarity	NPC216297
0.8438	Intermediate Similarity	NPC473662
0.8433	Intermediate Similarity	NPC31799
0.8429	Intermediate Similarity	NPC124365
0.8425	Intermediate Similarity	NPC41567
0.8417	Intermediate Similarity	NPC242994
0.8417	Intermediate Similarity	NPC143438
0.8417	Intermediate Similarity	NPC138099
0.8409	Intermediate Similarity	NPC71610
0.8409	Intermediate Similarity	NPC254492
0.8409	Intermediate Similarity	NPC472047
0.8406	Intermediate Similarity	NPC53001
0.8397	Intermediate Similarity	NPC236189
0.8394	Intermediate Similarity	NPC278375
0.8394	Intermediate Similarity	NPC281513
0.8394	Intermediate Similarity	NPC22222
0.8394	Intermediate Similarity	NPC80035
0.8392	Intermediate Similarity	NPC476535
0.8392	Intermediate Similarity	NPC63918
0.8385	Intermediate Similarity	NPC282577
0.8385	Intermediate Similarity	NPC300274
0.8385	Intermediate Similarity	NPC176208
0.8385	Intermediate Similarity	NPC244351
0.8382	Intermediate Similarity	NPC225051
0.8382	Intermediate Similarity	NPC267205
0.8372	Intermediate Similarity	NPC472046
0.837	Intermediate Similarity	NPC93015
0.8369	Intermediate Similarity	NPC135524
0.8369	Intermediate Similarity	NPC73061
0.8369	Intermediate Similarity	NPC474300
0.8359	Intermediate Similarity	NPC182240
0.8358	Intermediate Similarity	NPC92624
0.8357	Intermediate Similarity	NPC181560
0.8357	Intermediate Similarity	NPC169452
0.8357	Intermediate Similarity	NPC168471
0.8357	Intermediate Similarity	NPC183345
0.8346	Intermediate Similarity	NPC84672
0.8346	Intermediate Similarity	NPC72667
0.8346	Intermediate Similarity	NPC269414
0.8346	Intermediate Similarity	NPC69424
0.8346	Intermediate Similarity	NPC78364
0.8346	Intermediate Similarity	NPC176130
0.8345	Intermediate Similarity	NPC13715
0.8345	Intermediate Similarity	NPC4214
0.8345	Intermediate Similarity	NPC87723
0.8333	Intermediate Similarity	NPC167055
0.8333	Intermediate Similarity	NPC240744
0.8333	Intermediate Similarity	NPC103540
0.8333	Intermediate Similarity	NPC475549
0.8322	Intermediate Similarity	NPC44199
0.8321	Intermediate Similarity	NPC471187
0.8321	Intermediate Similarity	NPC12070
0.8321	Intermediate Similarity	NPC198014
0.8321	Intermediate Similarity	NPC474394
0.831	Intermediate Similarity	NPC476473
0.831	Intermediate Similarity	NPC199936
0.8308	Intermediate Similarity	NPC154696
0.8299	Intermediate Similarity	NPC3744
0.8298	Intermediate Similarity	NPC204045
0.8298	Intermediate Similarity	NPC91019
0.8298	Intermediate Similarity	NPC149780
0.8298	Intermediate Similarity	NPC305845
0.8298	Intermediate Similarity	NPC106519
0.8296	Intermediate Similarity	NPC259942
0.8296	Intermediate Similarity	NPC198305
0.8296	Intermediate Similarity	NPC108129
0.8295	Intermediate Similarity	NPC478121
0.8295	Intermediate Similarity	NPC285829
0.8295	Intermediate Similarity	NPC206778
0.8286	Intermediate Similarity	NPC216312
0.8286	Intermediate Similarity	NPC306835
0.8286	Intermediate Similarity	NPC299405
0.8286	Intermediate Similarity	NPC256463
0.8286	Intermediate Similarity	NPC476477
0.8286	Intermediate Similarity	NPC111422
0.8286	Intermediate Similarity	NPC471602
0.8286	Intermediate Similarity	NPC29771
0.8286	Intermediate Similarity	NPC190457
0.8273	Intermediate Similarity	NPC53414
0.8273	Intermediate Similarity	NPC471905
0.8273	Intermediate Similarity	NPC62272
0.8273	Intermediate Similarity	NPC53206
0.8271	Intermediate Similarity	NPC3224
0.8271	Intermediate Similarity	NPC1991
0.8264	Intermediate Similarity	NPC300540
0.8264	Intermediate Similarity	NPC147250
0.8261	Intermediate Similarity	NPC258502
0.8261	Intermediate Similarity	NPC249272
0.8261	Intermediate Similarity	NPC161632
0.8261	Intermediate Similarity	NPC290803
0.8258	Intermediate Similarity	NPC310540
0.8254	Intermediate Similarity	NPC163154
0.8252	Intermediate Similarity	NPC193703
0.8252	Intermediate Similarity	NPC21599
0.8252	Intermediate Similarity	NPC471906
0.8252	Intermediate Similarity	NPC244691
0.8248	Intermediate Similarity	NPC180261
0.8248	Intermediate Similarity	NPC213485
0.8248	Intermediate Similarity	NPC40524
0.8248	Intermediate Similarity	NPC114183
0.8248	Intermediate Similarity	NPC37299
0.8248	Intermediate Similarity	NPC78307
0.8248	Intermediate Similarity	NPC139074
0.8244	Intermediate Similarity	NPC121168
0.8243	Intermediate Similarity	NPC135522
0.8239	Intermediate Similarity	NPC85310
0.8239	Intermediate Similarity	NPC193555
0.8239	Intermediate Similarity	NPC239136
0.8239	Intermediate Similarity	NPC19631
0.8235	Intermediate Similarity	NPC275504
0.8231	Intermediate Similarity	NPC272454
0.8231	Intermediate Similarity	NPC75377
0.8231	Intermediate Similarity	NPC32322
0.8231	Intermediate Similarity	NPC70320

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC85342 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	219
0.1-0.2	983
0.2-0.3	1154
0.3-0.4	2365
0.4-0.5	2440
0.5-0.6	1307
0.6-0.7	578
0.7-0.8	105
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8451	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.845	Intermediate Similarity	NPD1201	Approved
0.8406	Intermediate Similarity	NPD2935	Discontinued
0.8333	Intermediate Similarity	NPD1470	Approved
0.8273	Intermediate Similarity	NPD5406	Approved
0.8273	Intermediate Similarity	NPD5405	Approved
0.8273	Intermediate Similarity	NPD5408	Approved
0.8273	Intermediate Similarity	NPD5404	Approved
0.8201	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7390	Discontinued
0.7984	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD7635	Approved
0.7926	Intermediate Similarity	NPD1164	Approved
0.7832	Intermediate Similarity	NPD2346	Discontinued
0.7744	Intermediate Similarity	NPD3019	Approved
0.7744	Intermediate Similarity	NPD2932	Approved
0.7687	Intermediate Similarity	NPD3300	Phase 2
0.7591	Intermediate Similarity	NPD1283	Approved
0.7584	Intermediate Similarity	NPD2532	Approved
0.7584	Intermediate Similarity	NPD2534	Approved
0.7584	Intermediate Similarity	NPD2533	Approved
0.7569	Intermediate Similarity	NPD2799	Discontinued
0.7551	Intermediate Similarity	NPD7003	Approved
0.7537	Intermediate Similarity	NPD1651	Approved
0.7537	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD943	Approved
0.7532	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD3226	Approved
0.7481	Intermediate Similarity	NPD4626	Approved
0.7468	Intermediate Similarity	NPD6959	Discontinued
0.7467	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD1607	Approved
0.7424	Intermediate Similarity	NPD5951	Approved
0.7422	Intermediate Similarity	NPD2342	Discontinued
0.7419	Intermediate Similarity	NPD7819	Suspended
0.7419	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD2979	Phase 3
0.7391	Intermediate Similarity	NPD7473	Discontinued
0.7372	Intermediate Similarity	NPD1281	Approved
0.7357	Intermediate Similarity	NPD2798	Approved
0.7343	Intermediate Similarity	NPD6663	Approved
0.7329	Intermediate Similarity	NPD1510	Phase 2
0.7329	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD9493	Approved
0.7305	Intermediate Similarity	NPD5736	Approved
0.7299	Intermediate Similarity	NPD3023	Approved
0.7299	Intermediate Similarity	NPD3026	Approved
0.7297	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD497	Approved
0.7292	Intermediate Similarity	NPD1240	Approved
0.728	Intermediate Similarity	NPD3020	Approved
0.7279	Intermediate Similarity	NPD3024	Approved
0.7279	Intermediate Similarity	NPD1551	Phase 2
0.7279	Intermediate Similarity	NPD3025	Approved
0.7279	Intermediate Similarity	NPD5691	Approved
0.7273	Intermediate Similarity	NPD2313	Discontinued
0.7273	Intermediate Similarity	NPD3764	Approved
0.7273	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD74	Approved
0.7231	Intermediate Similarity	NPD9266	Approved
0.723	Intermediate Similarity	NPD2344	Approved
0.7226	Intermediate Similarity	NPD4380	Phase 2
0.7222	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD498	Approved
0.7218	Intermediate Similarity	NPD495	Approved
0.7218	Intermediate Similarity	NPD496	Approved
0.7211	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD3091	Approved
0.7197	Intermediate Similarity	NPD2801	Approved
0.7195	Intermediate Similarity	NPD5844	Phase 1
0.7194	Intermediate Similarity	NPD3972	Approved
0.7177	Intermediate Similarity	NPD2860	Approved
0.7177	Intermediate Similarity	NPD844	Approved
0.7177	Intermediate Similarity	NPD2859	Approved
0.7176	Intermediate Similarity	NPD3022	Approved
0.7176	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD3021	Approved
0.7172	Intermediate Similarity	NPD4060	Phase 1
0.7169	Intermediate Similarity	NPD6559	Discontinued
0.7161	Intermediate Similarity	NPD7458	Discontinued
0.7154	Intermediate Similarity	NPD9267	Approved
0.7154	Intermediate Similarity	NPD9264	Approved
0.7154	Intermediate Similarity	NPD9263	Approved
0.7152	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1934	Approved
0.7133	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD288	Approved
0.7114	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7768	Phase 2
0.7101	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2933	Approved
0.7097	Intermediate Similarity	NPD2934	Approved
0.7092	Intermediate Similarity	NPD1876	Approved
0.7086	Intermediate Similarity	NPD4628	Phase 3
0.7086	Intermediate Similarity	NPD8166	Discontinued
0.7086	Intermediate Similarity	NPD3400	Discontinued
0.7083	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD6273	Approved
0.7067	Intermediate Similarity	NPD1549	Phase 2
0.7047	Intermediate Similarity	NPD2531	Phase 2
0.7047	Intermediate Similarity	NPD2438	Suspended
0.7047	Intermediate Similarity	NPD4477	Approved
0.7047	Intermediate Similarity	NPD4476	Approved
0.7042	Intermediate Similarity	NPD1203	Approved
0.7042	Intermediate Similarity	NPD3094	Phase 2
0.7039	Intermediate Similarity	NPD2309	Approved
0.7014	Intermediate Similarity	NPD6832	Phase 2
0.7013	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1611	Approved
0.7	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3092	Approved
0.6994	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD5710	Approved
0.6994	Remote Similarity	NPD5711	Approved
0.6992	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD3095	Discontinued
0.6978	Remote Similarity	NPD2286	Discontinued
0.6975	Remote Similarity	NPD5494	Approved
0.6974	Remote Similarity	NPD3750	Approved
0.697	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7008	Discontinued
0.6962	Remote Similarity	NPD7411	Suspended
0.6959	Remote Similarity	NPD8150	Discontinued
0.6957	Remote Similarity	NPD9545	Approved
0.6957	Remote Similarity	NPD7075	Discontinued
0.6948	Remote Similarity	NPD1511	Approved
0.6944	Remote Similarity	NPD9494	Approved
0.6934	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD2796	Approved
0.6923	Remote Similarity	NPD1237	Approved
0.6918	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6844	Discontinued
0.6918	Remote Similarity	NPD411	Approved
0.6917	Remote Similarity	NPD4750	Phase 3
0.6912	Remote Similarity	NPD9281	Approved
0.6905	Remote Similarity	NPD1809	Phase 2
0.6899	Remote Similarity	NPD6599	Discontinued
0.6894	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD3882	Suspended
0.6887	Remote Similarity	NPD1471	Phase 3
0.6882	Remote Similarity	NPD8312	Approved
0.6882	Remote Similarity	NPD8313	Approved
0.688	Remote Similarity	NPD845	Approved
0.6875	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4308	Phase 3
0.6859	Remote Similarity	NPD1512	Approved
0.6857	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD4059	Approved
0.6846	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD9261	Approved
0.6846	Remote Similarity	NPD1930	Approved
0.6846	Remote Similarity	NPD1929	Approved
0.6832	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD9717	Approved
0.6831	Remote Similarity	NPD1481	Phase 2
0.6828	Remote Similarity	NPD2861	Phase 2
0.6825	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5026	Approved
0.6824	Remote Similarity	NPD5034	Approved
0.6824	Remote Similarity	NPD5028	Approved
0.6824	Remote Similarity	NPD4954	Approved
0.6824	Remote Similarity	NPD36	Approved
0.6824	Remote Similarity	NPD4955	Approved
0.6818	Remote Similarity	NPD6534	Approved
0.6818	Remote Similarity	NPD6535	Approved
0.6818	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD3496	Discontinued
0.6807	Remote Similarity	NPD6166	Phase 2
0.6807	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD2797	Approved
0.6797	Remote Similarity	NPD2800	Approved
0.6786	Remote Similarity	NPD6020	Phase 2
0.6786	Remote Similarity	NPD4093	Discontinued
0.6783	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD6355	Discontinued
0.6779	Remote Similarity	NPD447	Suspended
0.6772	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD5030	Phase 2
0.6761	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD6212	Phase 3
0.6761	Remote Similarity	NPD6213	Phase 3
0.6761	Remote Similarity	NPD1535	Discovery
0.6757	Remote Similarity	NPD520	Approved
0.6753	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD6671	Approved
0.6736	Remote Similarity	NPD6696	Suspended
0.6735	Remote Similarity	NPD4625	Phase 3
0.6733	Remote Similarity	NPD6651	Approved
0.6731	Remote Similarity	NPD6799	Approved
0.6728	Remote Similarity	NPD5402	Approved
0.6728	Remote Similarity	NPD3817	Phase 2
0.6728	Remote Similarity	NPD5616	Clinical (unspecified phase)

Structure

NPC85342 OpenBabel07101719512D 25 26 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 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 -0.8660 -2.5000 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 -3.4641 -1.0000 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 -6.0622 -4.5000 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 -6.9282 -4.0000 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 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 -1.7321 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 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 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 -0.0000 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 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 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 22 2 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5467407
ChEMBL	CHEMBL485466
ZINC

Physicochemical Properties

Molecular Weight:	340.17
ALogP:	1.0709
MLogP:	3.33
XLogP:	4.988
# Rotatable Bonds:	12
Polar Surface Area:	77.76
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	25

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