NPASS Natural Product

Natural Product: NPC470092

Natural Product ID:	NPC470092
Common Name:	Ferulenol
IUPAC Name:
Synonyms:	Ferulenol
Molecular Formula:	C24H30O3
Standard InCHIKey:	PRSOPHSUKXJKIM-CFBAGHHKSA-N
Standard InCHI:	InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,26H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+
Canonical SMILES:	C/C(=CCc1c(O)oc2c(c1=O)cccc2)/CC/C=C(/CCC=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
NPO25999	Ferula communis	Species	Apiaceae	Eukaryota				PMID[15620264]

Biological Activity

Activity Type	# Activity
GI50	55
IC50	2
MIC	5
Others	6

Activity Type	# Activity
Cell Line	55
Individual Protein	1
Organism	11
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		100000	nM	12444684
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		75509.22	nM	22703163
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		89125.09	nM	DrugMatrix in vitro pharmacology data
NPT371	Cell Line	UO-31	Homo sapiens	GI50		48752.85	nM	21452899
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		100000	nM	25924111
NPT385	Cell Line	SR	Homo sapiens	GI50		100000	nM	1360492
NPT81	Cell Line	A549	Homo sapiens	GI50		65614.53	nM	25066952
NPT1176	Organism	Mycobacterium fortuitum	Mycobacterium fortuitum	MIC	=	2	ug/ml	23398362
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	26083682
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		100000	nM	21334794
NPT348	Organism	Myzus persicae	Myzus persicae	Inhibition	=	20	%	23999046
NPT348	Organism	Myzus persicae	Myzus persicae	Inhibition	=	26	%	23999046
NPT348	Organism	Myzus persicae	Myzus persicae	Inhibition	=	63	%	23999046
NPT348	Organism	Myzus persicae	Myzus persicae	Inhibition	=	71	%	23999046
NPT348	Organism	Myzus persicae	Myzus persicae	Inhibition	=	62	%	23999046
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		100000	nM	18771320
NPT6293	Organism	Mycobacterium sp.	Mycobacterium sp.	MIC	=	2	ug/ml	20825224
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		100000	nM	Open TG-GATES in vivo data: Hematology
NPT111	Cell Line	K562	Homo sapiens	GI50		80537.84	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		100000	nM	14741273
NPT574	Cell Line	XF498	Homo sapiens	GI50		100000	nM	23368884
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		100000	nM	24119555
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		100000	nM	10346965
NPT394	Cell Line	EKVX	Homo sapiens	GI50		100000	nM	19813743
NPT374	Cell Line	SF-539	Homo sapiens	GI50		100000	nM	10.6019/CHEMBL1201861
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	12398540
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		100000	nM	18183025
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		100000	nM	25237727
NPT380	Cell Line	U-251	Homo sapiens	GI50		57942.87	nM	25237727
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	0.5	ug/ml	23675610
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		100000	nM	20145081
NPT368	Cell Line	SN12C	Homo sapiens	GI50		100000	nM	17242147
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	19128055
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		100000	nM	19128055
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		91622.05	nM	18077363
NPT369	Cell Line	ACHN	Homo sapiens	GI50		100000	nM	DrugMatrix in vitro pharmacology data
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		100000	nM	15165148
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		55847.02	nM	1336040
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	20541427
NPT323	Cell Line	SW-620	Homo sapiens	GI50		100000	nM	17938185
NPT2	Others	Unspecified		IC50	=	98	nM	19223615
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		69023.98	nM	19506065
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		99083.19	nM	16038534
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		100000	nM	10869208
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		47097.73	nM	17358082
NPT395	Cell Line	SF-268	Homo sapiens	GI50		100000	nM	10.1007/s00044-011-9788-9
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		100000	nM	21550801
NPT387	Cell Line	M14	Homo sapiens	GI50		100000	nM	25453801
NPT386	Cell Line	KM12	Homo sapiens	GI50		100000	nM	10869203
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		100000	nM	9784093
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		100000	nM	15104488
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		63679.55	nM	20594858
NPT401	Cell Line	786-0	Homo sapiens	GI50		100000	nM	20643897
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		100000	nM	20674349
NPT399	Cell Line	SF-295	Homo sapiens	GI50		100000	nM	25420236
NPT5372	Individual Protein	Squalene-hopene cyclase	Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)	IC50	=	90000	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		83560.3	nM	21049906
NPT1177	Organism	Mycobacterium phlei	Mycobacterium phlei	MIC	=	2	ug/ml	19581465
NPT5246	Organism	Mycobacterium aurum	Mycobacterium aurum	MIC	=	2	ug/ml	19581465
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		99770.01	nM	19487444
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		100000	nM	18625769
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		100000	nM	22931300
NPT384	Cell Line	TK-10	Homo sapiens	GI50		100000	nM	20346682
NPT348	Organism	Myzus persicae	Myzus persicae	Inhibition	=	28	%	19708637
NPT116	Cell Line	HL-60	Homo sapiens	GI50		99083.19	nM	14640569
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		100000	nM	22209731

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 NPC470092 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	187
0.1-0.2	1132
0.2-0.3	2559
0.3-0.4	6852
0.4-0.5	6552
0.5-0.6	3329
0.6-0.7	6835
0.7-0.8	3258
0.8-0.85	170
0.85-0.9	14
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9035	High Similarity	NPC279916
0.8898	High Similarity	NPC54243
0.8814	High Similarity	NPC32298
0.8739	High Similarity	NPC201284
0.8718	High Similarity	NPC188907
0.8707	High Similarity	NPC53953
0.8689	High Similarity	NPC93730
0.8655	High Similarity	NPC171023
0.8618	High Similarity	NPC193805
0.8618	High Similarity	NPC56332
0.8583	High Similarity	NPC35744
0.8571	High Similarity	NPC187907
0.8571	High Similarity	NPC217423
0.8548	High Similarity	NPC2771
0.8537	High Similarity	NPC472888
0.848	Intermediate Similarity	NPC474264
0.8475	Intermediate Similarity	NPC114144
0.8455	Intermediate Similarity	NPC311219
0.845	Intermediate Similarity	NPC477536
0.8438	Intermediate Similarity	NPC324488
0.8435	Intermediate Similarity	NPC224584
0.8425	Intermediate Similarity	NPC473019
0.8417	Intermediate Similarity	NPC469954
0.8413	Intermediate Similarity	NPC22783
0.8413	Intermediate Similarity	NPC298884
0.84	Intermediate Similarity	NPC4164
0.8387	Intermediate Similarity	NPC182646
0.8376	Intermediate Similarity	NPC23332
0.8374	Intermediate Similarity	NPC314329
0.8361	Intermediate Similarity	NPC230951
0.8361	Intermediate Similarity	NPC474874
0.8359	Intermediate Similarity	NPC7569
0.8346	Intermediate Similarity	NPC125887
0.8333	Intermediate Similarity	NPC477534
0.8333	Intermediate Similarity	NPC128825
0.8333	Intermediate Similarity	NPC19290
0.8321	Intermediate Similarity	NPC298900
0.832	Intermediate Similarity	NPC470162
0.832	Intermediate Similarity	NPC470163
0.8291	Intermediate Similarity	NPC183648
0.8281	Intermediate Similarity	NPC211120
0.8279	Intermediate Similarity	NPC328459
0.8279	Intermediate Similarity	NPC90522
0.8268	Intermediate Similarity	NPC470841
0.8268	Intermediate Similarity	NPC41721
0.8268	Intermediate Similarity	NPC293387
0.8264	Intermediate Similarity	NPC45104
0.8254	Intermediate Similarity	NPC65041
0.8254	Intermediate Similarity	NPC224657
0.8244	Intermediate Similarity	NPC188646
0.8244	Intermediate Similarity	NPC263670
0.8244	Intermediate Similarity	NPC312318
0.8244	Intermediate Similarity	NPC472365
0.8244	Intermediate Similarity	NPC242294
0.8244	Intermediate Similarity	NPC192304
0.8244	Intermediate Similarity	NPC56031
0.8244	Intermediate Similarity	NPC139813
0.8244	Intermediate Similarity	NPC337373
0.8244	Intermediate Similarity	NPC175098
0.824	Intermediate Similarity	NPC473942
0.8231	Intermediate Similarity	NPC186097
0.8231	Intermediate Similarity	NPC475009
0.8231	Intermediate Similarity	NPC64359
0.8231	Intermediate Similarity	NPC475008
0.8231	Intermediate Similarity	NPC118253
0.8231	Intermediate Similarity	NPC308037
0.8231	Intermediate Similarity	NPC474340
0.8231	Intermediate Similarity	NPC262359
0.8217	Intermediate Similarity	NPC39753
0.8217	Intermediate Similarity	NPC115998
0.8211	Intermediate Similarity	NPC72977
0.8203	Intermediate Similarity	NPC80694
0.8203	Intermediate Similarity	NPC186098
0.8203	Intermediate Similarity	NPC475017
0.8197	Intermediate Similarity	NPC94637
0.8189	Intermediate Similarity	NPC237868
0.8182	Intermediate Similarity	NPC281513
0.8182	Intermediate Similarity	NPC286336
0.8182	Intermediate Similarity	NPC22222
0.8175	Intermediate Similarity	NPC313039
0.8175	Intermediate Similarity	NPC473976
0.8175	Intermediate Similarity	NPC109812
0.8175	Intermediate Similarity	NPC131043
0.8175	Intermediate Similarity	NPC6888
0.8175	Intermediate Similarity	NPC91475
0.8175	Intermediate Similarity	NPC4012
0.8175	Intermediate Similarity	NPC198459
0.8175	Intermediate Similarity	NPC265910
0.8168	Intermediate Similarity	NPC212631
0.8168	Intermediate Similarity	NPC205468
0.8168	Intermediate Similarity	NPC10971
0.8168	Intermediate Similarity	NPC257756
0.8168	Intermediate Similarity	NPC87231
0.8168	Intermediate Similarity	NPC129132
0.8154	Intermediate Similarity	NPC301717
0.8154	Intermediate Similarity	NPC137264
0.8154	Intermediate Similarity	NPC205360
0.8148	Intermediate Similarity	NPC477537
0.814	Intermediate Similarity	NPC197425
0.814	Intermediate Similarity	NPC60558
0.814	Intermediate Similarity	NPC238309
0.8125	Intermediate Similarity	NPC71525
0.8125	Intermediate Similarity	NPC264428
0.8125	Intermediate Similarity	NPC45537
0.812	Intermediate Similarity	NPC131039
0.8115	Intermediate Similarity	NPC240664
0.8115	Intermediate Similarity	NPC269414
0.8106	Intermediate Similarity	NPC82225
0.8106	Intermediate Similarity	NPC18877
0.8106	Intermediate Similarity	NPC294593
0.8106	Intermediate Similarity	NPC204960
0.8106	Intermediate Similarity	NPC223354
0.8106	Intermediate Similarity	NPC159623
0.8106	Intermediate Similarity	NPC20560
0.8106	Intermediate Similarity	NPC144051
0.8106	Intermediate Similarity	NPC28753
0.8092	Intermediate Similarity	NPC313618
0.8092	Intermediate Similarity	NPC470160
0.8092	Intermediate Similarity	NPC284424
0.8087	Intermediate Similarity	NPC38209
0.8077	Intermediate Similarity	NPC278787
0.8077	Intermediate Similarity	NPC327457
0.8077	Intermediate Similarity	NPC86774
0.8077	Intermediate Similarity	NPC185497
0.8074	Intermediate Similarity	NPC473988
0.8065	Intermediate Similarity	NPC233282
0.8062	Intermediate Similarity	NPC196034
0.8062	Intermediate Similarity	NPC473907
0.806	Intermediate Similarity	NPC41461
0.806	Intermediate Similarity	NPC472367
0.806	Intermediate Similarity	NPC274109
0.806	Intermediate Similarity	NPC66349
0.806	Intermediate Similarity	NPC476333
0.806	Intermediate Similarity	NPC150399
0.806	Intermediate Similarity	NPC473391
0.806	Intermediate Similarity	NPC25287
0.806	Intermediate Similarity	NPC168105
0.806	Intermediate Similarity	NPC472364
0.806	Intermediate Similarity	NPC240593
0.806	Intermediate Similarity	NPC186838
0.806	Intermediate Similarity	NPC13408
0.806	Intermediate Similarity	NPC1486
0.806	Intermediate Similarity	NPC477244
0.806	Intermediate Similarity	NPC249606
0.806	Intermediate Similarity	NPC98115
0.806	Intermediate Similarity	NPC213603
0.806	Intermediate Similarity	NPC12165
0.806	Intermediate Similarity	NPC477243
0.806	Intermediate Similarity	NPC477242
0.8051	Intermediate Similarity	NPC234639
0.8034	Intermediate Similarity	NPC141523
0.8033	Intermediate Similarity	NPC33717
0.8033	Intermediate Similarity	NPC477453
0.8033	Intermediate Similarity	NPC470860
0.8031	Intermediate Similarity	NPC89630
0.803	Intermediate Similarity	NPC101294
0.803	Intermediate Similarity	NPC473655
0.803	Intermediate Similarity	NPC287533
0.803	Intermediate Similarity	NPC229646
0.803	Intermediate Similarity	NPC182428
0.8017	Intermediate Similarity	NPC227255
0.8016	Intermediate Similarity	NPC46634
0.8015	Intermediate Similarity	NPC477535
0.8015	Intermediate Similarity	NPC141549
0.8015	Intermediate Similarity	NPC5515
0.8015	Intermediate Similarity	NPC270369
0.8	Intermediate Similarity	NPC253616
0.8	Intermediate Similarity	NPC153979
0.8	Intermediate Similarity	NPC188879
0.8	Intermediate Similarity	NPC57552
0.8	Intermediate Similarity	NPC303644
0.8	Intermediate Similarity	NPC7013
0.8	Intermediate Similarity	NPC298224
0.8	Intermediate Similarity	NPC250266
0.8	Intermediate Similarity	NPC228661
0.8	Intermediate Similarity	NPC266597
0.8	Intermediate Similarity	NPC209560
0.8	Intermediate Similarity	NPC472419
0.8	Intermediate Similarity	NPC181124
0.8	Intermediate Similarity	NPC116632
0.8	Intermediate Similarity	NPC473894
0.8	Intermediate Similarity	NPC294409
0.8	Intermediate Similarity	NPC162680
0.8	Intermediate Similarity	NPC317119
0.8	Intermediate Similarity	NPC332594
0.7985	Intermediate Similarity	NPC151113
0.7985	Intermediate Similarity	NPC156092
0.7985	Intermediate Similarity	NPC13575
0.7985	Intermediate Similarity	NPC472881
0.7984	Intermediate Similarity	NPC121104
0.7984	Intermediate Similarity	NPC305518
0.7984	Intermediate Similarity	NPC264976
0.7984	Intermediate Similarity	NPC43435
0.7984	Intermediate Similarity	NPC37512
0.7984	Intermediate Similarity	NPC475496
0.7984	Intermediate Similarity	NPC61779
0.7984	Intermediate Similarity	NPC49852
0.7984	Intermediate Similarity	NPC128428
0.7984	Intermediate Similarity	NPC181715
0.797	Intermediate Similarity	NPC57601

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470092 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	214
0.1-0.2	950
0.2-0.3	1183
0.3-0.4	2319
0.4-0.5	2282
0.5-0.6	1482
0.6-0.7	567
0.7-0.8	150
0.8-0.85	13
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9412	High Similarity	NPD2798	Approved
0.8455	Intermediate Similarity	NPD9717	Approved
0.8374	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.8359	Intermediate Similarity	NPD2313	Discontinued
0.8346	Intermediate Similarity	NPD6832	Phase 2
0.8333	Intermediate Similarity	NPD9493	Approved
0.8258	Intermediate Similarity	NPD2799	Discontinued
0.8254	Intermediate Similarity	NPD1203	Approved
0.8222	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1240	Approved
0.8083	Intermediate Similarity	NPD1241	Discontinued
0.806	Intermediate Similarity	NPD2935	Discontinued
0.803	Intermediate Similarity	NPD1933	Approved
0.8016	Intermediate Similarity	NPD3972	Approved
0.797	Intermediate Similarity	NPD1607	Approved
0.7969	Intermediate Similarity	NPD2797	Approved
0.7926	Intermediate Similarity	NPD2796	Approved
0.7907	Intermediate Similarity	NPD1019	Discontinued
0.7881	Intermediate Similarity	NPD9264	Approved
0.7881	Intermediate Similarity	NPD9263	Approved
0.7881	Intermediate Similarity	NPD9267	Approved
0.7868	Intermediate Similarity	NPD2346	Discontinued
0.7868	Intermediate Similarity	NPD2344	Approved
0.7852	Intermediate Similarity	NPD1510	Phase 2
0.7845	Intermediate Similarity	NPD9261	Approved
0.7815	Intermediate Similarity	NPD74	Approved
0.7815	Intermediate Similarity	NPD9266	Approved
0.7803	Intermediate Similarity	NPD411	Approved
0.7803	Intermediate Similarity	NPD3268	Approved
0.7786	Intermediate Similarity	NPD6799	Approved
0.7761	Intermediate Similarity	NPD447	Suspended
0.7761	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7752	Intermediate Similarity	NPD1876	Approved
0.7742	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7721	Intermediate Similarity	NPD4308	Phase 3
0.7712	Intermediate Similarity	NPD9697	Approved
0.7692	Intermediate Similarity	NPD3267	Approved
0.7692	Intermediate Similarity	NPD3266	Approved
0.7687	Intermediate Similarity	NPD4307	Phase 2
0.7643	Intermediate Similarity	NPD2309	Approved
0.7626	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD5403	Approved
0.7606	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD5401	Approved
0.7606	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD4662	Approved
0.7606	Intermediate Similarity	NPD4661	Approved
0.7554	Intermediate Similarity	NPD1549	Phase 2
0.7554	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD1551	Phase 2
0.75	Intermediate Similarity	NPD3134	Approved
0.75	Intermediate Similarity	NPD1243	Approved
0.7482	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD9545	Approved
0.7466	Intermediate Similarity	NPD6599	Discontinued
0.7464	Intermediate Similarity	NPD3748	Approved
0.7447	Intermediate Similarity	NPD3750	Approved
0.7447	Intermediate Similarity	NPD7003	Approved
0.744	Intermediate Similarity	NPD9281	Approved
0.7426	Intermediate Similarity	NPD3140	Approved
0.7426	Intermediate Similarity	NPD3142	Approved
0.7415	Intermediate Similarity	NPD7411	Suspended
0.74	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD7458	Discontinued
0.7397	Intermediate Similarity	NPD3226	Approved
0.7394	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD1201	Approved
0.7383	Intermediate Similarity	NPD7318	Phase 3
0.7365	Intermediate Similarity	NPD6844	Discontinued
0.7365	Intermediate Similarity	NPD6801	Discontinued
0.7364	Intermediate Similarity	NPD4626	Approved
0.7351	Intermediate Similarity	NPD3252	Approved
0.7348	Intermediate Similarity	NPD3225	Approved
0.7347	Intermediate Similarity	NPD4380	Phase 2
0.7344	Intermediate Similarity	NPD1894	Discontinued
0.7339	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD1608	Approved
0.7315	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD7819	Suspended
0.7308	Intermediate Similarity	NPD3496	Discontinued
0.7308	Intermediate Similarity	NPD3847	Discontinued
0.7295	Intermediate Similarity	NPD1358	Approved
0.7293	Intermediate Similarity	NPD1470	Approved
0.7293	Intermediate Similarity	NPD1164	Approved
0.7292	Intermediate Similarity	NPD1511	Approved
0.7287	Intermediate Similarity	NPD1651	Approved
0.7287	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD6798	Discontinued
0.7267	Intermediate Similarity	NPD3817	Phase 2
0.7267	Intermediate Similarity	NPD5402	Approved
0.7266	Intermediate Similarity	NPD5536	Phase 2
0.7254	Intermediate Similarity	NPD2654	Approved
0.7252	Intermediate Similarity	NPD422	Phase 1
0.7248	Intermediate Similarity	NPD7317	Phase 3
0.7244	Intermediate Similarity	NPD709	Approved
0.7234	Intermediate Similarity	NPD1471	Phase 3
0.7231	Intermediate Similarity	NPD1778	Approved
0.7231	Intermediate Similarity	NPD17	Approved
0.723	Intermediate Similarity	NPD6585	Discontinued
0.7222	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD1283	Approved
0.7214	Intermediate Similarity	NPD7033	Discontinued
0.7203	Intermediate Similarity	NPD4628	Phase 3
0.72	Intermediate Similarity	NPD2801	Approved
0.7197	Intermediate Similarity	NPD1481	Phase 2
0.7194	Intermediate Similarity	NPD6651	Approved
0.7192	Intermediate Similarity	NPD1512	Approved
0.7192	Intermediate Similarity	NPD5049	Phase 3
0.7185	Intermediate Similarity	NPD9494	Approved
0.7181	Intermediate Similarity	NPD5890	Approved
0.7181	Intermediate Similarity	NPD5889	Approved
0.7171	Intermediate Similarity	NPD7075	Discontinued
0.7154	Intermediate Similarity	NPD5691	Approved
0.7154	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD2354	Approved
0.7143	Intermediate Similarity	NPD920	Approved
0.7143	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5535	Approved
0.7143	Intermediate Similarity	NPD1238	Approved
0.7143	Intermediate Similarity	NPD1138	Approved
0.7123	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD6355	Discontinued
0.7121	Intermediate Similarity	NPD1535	Discovery
0.7121	Intermediate Similarity	NPD1281	Approved
0.712	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD2353	Approved
0.7113	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD5647	Approved
0.7109	Intermediate Similarity	NPD6671	Approved
0.7109	Intermediate Similarity	NPD6387	Discontinued
0.7105	Intermediate Similarity	NPD7768	Phase 2
0.7105	Intermediate Similarity	NPD3882	Suspended
0.7097	Intermediate Similarity	NPD2684	Approved
0.7097	Intermediate Similarity	NPD2182	Approved
0.7086	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD2366	Approved
0.7063	Intermediate Similarity	NPD1137	Approved
0.7063	Intermediate Similarity	NPD1139	Approved
0.7049	Intermediate Similarity	NPD164	Approved
0.7049	Intermediate Similarity	NPD5909	Discontinued
0.7047	Intermediate Similarity	NPD2649	Approved
0.7047	Intermediate Similarity	NPD2651	Approved
0.7042	Intermediate Similarity	NPD4477	Approved
0.7042	Intermediate Similarity	NPD4476	Approved
0.7039	Intermediate Similarity	NPD2296	Approved
0.7039	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD3887	Approved
0.7031	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD1296	Phase 2
0.7029	Intermediate Similarity	NPD3764	Approved
0.7027	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD3818	Discontinued
0.7023	Intermediate Similarity	NPD5585	Approved
0.702	Intermediate Similarity	NPD1934	Approved
0.702	Intermediate Similarity	NPD6279	Approved
0.702	Intermediate Similarity	NPD6280	Approved
0.7016	Intermediate Similarity	NPD290	Approved
0.7014	Intermediate Similarity	NPD2800	Approved
0.7007	Intermediate Similarity	NPD2614	Approved
0.7	Intermediate Similarity	NPD4618	Approved
0.7	Intermediate Similarity	NPD4622	Approved
0.6986	Remote Similarity	NPD7440	Discontinued
0.6981	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD7054	Approved
0.6978	Remote Similarity	NPD6233	Phase 2
0.6978	Remote Similarity	NPD4062	Phase 3
0.6978	Remote Similarity	NPD520	Approved
0.6966	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.696	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6273	Approved
0.6948	Remote Similarity	NPD3749	Approved
0.6939	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7472	Approved
0.6933	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD943	Approved
0.6929	Remote Similarity	NPD2203	Discontinued
0.6911	Remote Similarity	NPD1237	Approved
0.6905	Remote Similarity	NPD5451	Approved
0.6901	Remote Similarity	NPD5688	Approved
0.6901	Remote Similarity	NPD5689	Approved
0.6899	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD9258	Approved
0.6897	Remote Similarity	NPD9256	Approved
0.6894	Remote Similarity	NPD6797	Phase 2
0.6892	Remote Similarity	NPD2532	Approved
0.6892	Remote Similarity	NPD2534	Approved
0.6892	Remote Similarity	NPD2533	Approved
0.6879	Remote Similarity	NPD1184	Approved
0.6875	Remote Similarity	NPD7843	Approved
0.6871	Remote Similarity	NPD160	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD1202	Approved
0.686	Remote Similarity	NPD2066	Phase 3
0.6857	Remote Similarity	NPD8032	Phase 2
0.6852	Remote Similarity	NPD7251	Discontinued
0.6852	Remote Similarity	NPD6559	Discontinued
0.6842	Remote Similarity	NPD9259	Approved
0.6842	Remote Similarity	NPD9257	Approved

Structure

NPC470092 OpenBabel07101719512D 27 28 0 0 0 0 0 0 0 0999 V2000 6.9282 -3.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 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 6.9282 -0.0000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 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 0.0000 2.0000 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 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL174839
ZINC

Physicochemical Properties

Molecular Weight:	366.22
ALogP:	4.0891
MLogP:	3.77
XLogP:	7.671
# Rotatable Bonds:	13
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	27

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