NPASS Natural Product

Natural Product: NPC121259

Natural Product ID:	NPC121259
Common Name:	1-(2,6-Dihydroxyphenyl)Dodecan-1-One
IUPAC Name:	1-(2,6-dihydroxyphenyl)dodecan-1-one
Synonyms:
Molecular Formula:	C18H28O3
Standard InCHIKey:	WPFIJMIBEGNIHW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(20)13-11-14-17(18)21/h11,13-14,20-21H,2-10,12H2,1H3
Canonical SMILES:	CCCCCCCCCCCC(=O)c1c(O)cccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO8160	Diospyros montana	Species	Ebenaceae	Eukaryota	UNPD*
NPO22851	Kryptoperidinium foliaceum	Species	Peridiniaceae	Eukaryota	UNPD*
NPO11451	Lespedeza cyrtobotrya	Species	Fabaceae	Eukaryota	UNPD*
NPO1768	Sansevieria ehrenbergii	Species	Asparagaceae	Eukaryota	UNPD*
NPO14611	Teucrium fragile	Species	Lamiaceae	Eukaryota	UNPD*
NPO17009	Ptelea crenulata	Species	Rutaceae	Eukaryota	UNPD*
NPO668	Cnidoscolus texanus	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO9374	Veronica anagallis-aquatica	Species	Plantaginaceae	Eukaryota	UNPD*
NPO17618	Flaveria bidentis	Species	Asteraceae	Eukaryota	UNPD*
NPO14332	Uvaria ferruginea	Species	Annonaceae	Eukaryota	UNPD*
NPO17154	Hymenaea oblongifolia	Species	Fabaceae	Eukaryota	UNPD*
NPO12642	Podadenia thwaitesii	NA	NA	NA	UNPD*
NPO2535	Bunodactis xanthogrammica	Species	Actiniidae	Eukaryota	UNPD*
NPO16062	Trichilia dregeana	Species	Meliaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
EC50	5
GI50	59
IC50	2
Potency	25

Activity Type	# Activity
Cell Line	59
Individual Protein	21
Organism	4
Others	6
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT174	Organism	Streptococcus	Streptococcus	EC50	=	7148	nM	PubChem BioAssay data set
NPT1197	Individual Protein	Huntingtin	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT1252	Organism	Streptococcus sp. 'group A'	Streptococcus sp. 'group A'	EC50	=	1529	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	1000	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	37650.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	92	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT524	Individual Protein	Serine-protein kinase ATM	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT1254	Individual Protein	Streptokinase A	Streptococcus pyogenes serotype M1	EC50	=	1581	nM	PubChem BioAssay data set
NPT1254	Individual Protein	Streptokinase A	Streptococcus pyogenes serotype M1	EC50	>	150000	nM	PubChem BioAssay data set
NPT1415	Individual Protein	Heat shock factor protein 1	Mus musculus	EC50	=	60150	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		4147.5	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency		70794.6	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		7.4	nM	PubChem BioAssay data set
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency		16944.1	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50		19010.78	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		19498.45	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		17619.76	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		18113.4	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		16481.62	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		19906.73	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		13645.83	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		17988.71	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		31915.38	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		14554.59	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		17458.22	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		20370.42	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		17579.24	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		17947.34	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		19319.68	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		16519.62	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		15170.5	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		18879.91	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		32960.97	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		20989.4	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		18749.95	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		19054.61	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		18836.49	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		15995.58	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		18620.87	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		19186.69	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		18323.14	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		26668.59	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		20417.38	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		18836.49	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		15417	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		21677.04	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		19724.23	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		18030.18	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		16826.74	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		18578.04	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		18030.18	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		19054.61	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		16255.49	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		18492.69	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		19186.69	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		30831.88	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		21677.04	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		19633.6	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		23388.37	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		17218.69	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		18113.4	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50		18706.82	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		18071.74	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		21827.3	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		16749.43	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		24490.63	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		17782.79	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		22335.72	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		19319.68	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		17782.79	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		24378.11	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		15346.17	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		16218.1	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		9200	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		15848.9	nM	PubChem BioAssay data set
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		23778.1	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		2238.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16360.1	nM	PubChem BioAssay data set
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	15801	nM	PubChem BioAssay data set
NPT920	Individual Protein	Alpha-synuclein	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT35	Others	n.a.		IC50	>	9968	nM	PubChem BioAssay data set
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency		100000	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 NPC121259 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	182
0.1-0.2	1041
0.2-0.3	2375
0.3-0.4	6948
0.4-0.5	7067
0.5-0.6	3754
0.6-0.7	5678
0.7-0.8	3248
0.8-0.85	479
0.85-0.9	77
0.9-0.95	36
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9725	High Similarity	NPC118288
0.9725	High Similarity	NPC276111
0.9643	High Similarity	NPC195262
0.9643	High Similarity	NPC188814
0.9474	High Similarity	NPC149246
0.9391	High Similarity	NPC196976
0.931	High Similarity	NPC309765
0.931	High Similarity	NPC91105
0.9298	High Similarity	NPC161617
0.9231	High Similarity	NPC65761
0.9231	High Similarity	NPC472029
0.9224	High Similarity	NPC303737
0.9224	High Similarity	NPC215392
0.9217	High Similarity	NPC294037
0.9211	High Similarity	NPC209486
0.9211	High Similarity	NPC40649
0.916	High Similarity	NPC267846
0.916	High Similarity	NPC62952
0.9138	High Similarity	NPC146642
0.9083	High Similarity	NPC169250
0.9083	High Similarity	NPC98254
0.9083	High Similarity	NPC23126
0.9083	High Similarity	NPC72158
0.9083	High Similarity	NPC105157
0.9083	High Similarity	NPC100067
0.9083	High Similarity	NPC30501
0.9083	High Similarity	NPC162612
0.9083	High Similarity	NPC103356
0.9083	High Similarity	NPC190043
0.9083	High Similarity	NPC266689
0.9083	High Similarity	NPC116513
0.9076	High Similarity	NPC475733
0.9076	High Similarity	NPC477454
0.906	High Similarity	NPC156139
0.906	High Similarity	NPC242895
0.9008	High Similarity	NPC21305
0.9008	High Similarity	NPC473017
0.9008	High Similarity	NPC221777
0.9	High Similarity	NPC224584
0.9	High Similarity	NPC473691
0.8983	High Similarity	NPC32032
0.8983	High Similarity	NPC133909
0.8974	High Similarity	NPC297186
0.8938	High Similarity	NPC223004
0.8934	High Similarity	NPC109123
0.8934	High Similarity	NPC92624
0.8934	High Similarity	NPC474998
0.8898	High Similarity	NPC73532
0.8898	High Similarity	NPC224273
0.8898	High Similarity	NPC45438
0.8898	High Similarity	NPC143427
0.8898	High Similarity	NPC115159
0.8898	High Similarity	NPC267552
0.8898	High Similarity	NPC19174
0.8898	High Similarity	NPC226275
0.887	High Similarity	NPC477453
0.8862	High Similarity	NPC259942
0.879	High Similarity	NPC475042
0.878	High Similarity	NPC187907
0.8729	High Similarity	NPC294964
0.8729	High Similarity	NPC159525
0.872	High Similarity	NPC475008
0.872	High Similarity	NPC475009
0.872	High Similarity	NPC186097
0.872	High Similarity	NPC175738
0.871	High Similarity	NPC247477
0.871	High Similarity	NPC244441
0.871	High Similarity	NPC17840
0.8689	High Similarity	NPC8745
0.8678	High Similarity	NPC13238
0.8655	High Similarity	NPC301987
0.8655	High Similarity	NPC292665
0.8655	High Similarity	NPC26433
0.8655	High Similarity	NPC222876
0.8655	High Similarity	NPC35856
0.8655	High Similarity	NPC178395
0.8655	High Similarity	NPC115188
0.8655	High Similarity	NPC159760
0.8655	High Similarity	NPC272454
0.8655	High Similarity	NPC179092
0.8655	High Similarity	NPC244994
0.8651	High Similarity	NPC213485
0.8651	High Similarity	NPC40524
0.8651	High Similarity	NPC139074
0.8644	High Similarity	NPC158222
0.8644	High Similarity	NPC233165
0.8644	High Similarity	NPC184579
0.864	High Similarity	NPC275504
0.8632	High Similarity	NPC269414
0.8629	High Similarity	NPC476119
0.8621	High Similarity	NPC161304
0.8609	High Similarity	NPC211421
0.8609	High Similarity	NPC62546
0.8609	High Similarity	NPC162113
0.8607	High Similarity	NPC10926
0.8583	High Similarity	NPC20560
0.8583	High Similarity	NPC18877
0.8583	High Similarity	NPC282780
0.8583	High Similarity	NPC144051
0.8583	High Similarity	NPC82225
0.8583	High Similarity	NPC159623
0.8583	High Similarity	NPC204960
0.8583	High Similarity	NPC294593
0.8583	High Similarity	NPC28753
0.8583	High Similarity	NPC166480
0.8559	High Similarity	NPC241089
0.8559	High Similarity	NPC283844
0.8548	High Similarity	NPC80694
0.8548	High Similarity	NPC186098
0.8537	High Similarity	NPC328983
0.8516	High Similarity	NPC470210
0.8516	High Similarity	NPC283590
0.8516	High Similarity	NPC130899
0.8516	High Similarity	NPC286336
0.8516	High Similarity	NPC70859
0.8516	High Similarity	NPC61153
0.85	High Similarity	NPC229649
0.8496	Intermediate Similarity	NPC100551
0.848	Intermediate Similarity	NPC102829
0.848	Intermediate Similarity	NPC120488
0.848	Intermediate Similarity	NPC69235
0.848	Intermediate Similarity	NPC212379
0.8475	Intermediate Similarity	NPC230349
0.8475	Intermediate Similarity	NPC125252
0.8468	Intermediate Similarity	NPC305518
0.8468	Intermediate Similarity	NPC329205
0.8468	Intermediate Similarity	NPC128428
0.8468	Intermediate Similarity	NPC316625
0.8462	Intermediate Similarity	NPC240163
0.8455	Intermediate Similarity	NPC201728
0.8455	Intermediate Similarity	NPC262671
0.845	Intermediate Similarity	NPC474726
0.845	Intermediate Similarity	NPC264112
0.845	Intermediate Similarity	NPC131039
0.845	Intermediate Similarity	NPC13575
0.845	Intermediate Similarity	NPC475955
0.845	Intermediate Similarity	NPC194764
0.845	Intermediate Similarity	NPC65005
0.8448	Intermediate Similarity	NPC242136
0.8438	Intermediate Similarity	NPC188646
0.8438	Intermediate Similarity	NPC472365
0.8438	Intermediate Similarity	NPC337373
0.8438	Intermediate Similarity	NPC56031
0.8438	Intermediate Similarity	NPC192304
0.8438	Intermediate Similarity	NPC475088
0.8438	Intermediate Similarity	NPC312318
0.8438	Intermediate Similarity	NPC263670
0.8438	Intermediate Similarity	NPC175098
0.8438	Intermediate Similarity	NPC139813
0.8438	Intermediate Similarity	NPC242294
0.8425	Intermediate Similarity	NPC308037
0.8425	Intermediate Similarity	NPC262359
0.8425	Intermediate Similarity	NPC313618
0.8425	Intermediate Similarity	NPC64359
0.8421	Intermediate Similarity	NPC95172
0.8413	Intermediate Similarity	NPC233056
0.8413	Intermediate Similarity	NPC84772
0.8413	Intermediate Similarity	NPC115998
0.8413	Intermediate Similarity	NPC39753
0.8407	Intermediate Similarity	NPC141523
0.8403	Intermediate Similarity	NPC474890
0.8403	Intermediate Similarity	NPC161943
0.8403	Intermediate Similarity	NPC41567
0.8403	Intermediate Similarity	NPC273282
0.84	Intermediate Similarity	NPC41263
0.84	Intermediate Similarity	NPC470981
0.839	Intermediate Similarity	NPC128825
0.8387	Intermediate Similarity	NPC95309
0.8387	Intermediate Similarity	NPC473751
0.8385	Intermediate Similarity	NPC98115
0.8385	Intermediate Similarity	NPC186838
0.8385	Intermediate Similarity	NPC150399
0.8385	Intermediate Similarity	NPC477244
0.8385	Intermediate Similarity	NPC290030
0.8385	Intermediate Similarity	NPC477242
0.8385	Intermediate Similarity	NPC12165
0.8385	Intermediate Similarity	NPC249606
0.8385	Intermediate Similarity	NPC41461
0.8385	Intermediate Similarity	NPC168105
0.8385	Intermediate Similarity	NPC25287
0.8385	Intermediate Similarity	NPC1486
0.8385	Intermediate Similarity	NPC477243
0.8385	Intermediate Similarity	NPC187826
0.8385	Intermediate Similarity	NPC213603
0.8385	Intermediate Similarity	NPC66349
0.8385	Intermediate Similarity	NPC274109
0.8374	Intermediate Similarity	NPC6888
0.8372	Intermediate Similarity	NPC103842
0.8372	Intermediate Similarity	NPC236974
0.8372	Intermediate Similarity	NPC144027
0.8372	Intermediate Similarity	NPC164136
0.8361	Intermediate Similarity	NPC232708
0.8361	Intermediate Similarity	NPC66252
0.8361	Intermediate Similarity	NPC244351
0.8359	Intermediate Similarity	NPC205468
0.8359	Intermediate Similarity	NPC180261
0.8359	Intermediate Similarity	NPC257756
0.8359	Intermediate Similarity	NPC212631
0.8359	Intermediate Similarity	NPC203817
0.8359	Intermediate Similarity	NPC129132

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC121259 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	926
0.2-0.3	1241
0.3-0.4	2561
0.4-0.5	2391
0.5-0.6	1271
0.6-0.7	435
0.7-0.8	105
0.8-0.85	17
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8496	Intermediate Similarity	NPD74	Approved
0.8496	Intermediate Similarity	NPD9266	Approved
0.8425	Intermediate Similarity	NPD1240	Approved
0.8407	Intermediate Similarity	NPD9267	Approved
0.8407	Intermediate Similarity	NPD9264	Approved
0.8407	Intermediate Similarity	NPD9263	Approved
0.839	Intermediate Similarity	NPD9493	Approved
0.8295	Intermediate Similarity	NPD1607	Approved
0.8288	Intermediate Similarity	NPD940	Approved
0.8288	Intermediate Similarity	NPD846	Approved
0.8281	Intermediate Similarity	NPD943	Approved
0.8279	Intermediate Similarity	NPD1201	Approved
0.8083	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.8053	Intermediate Similarity	NPD9261	Approved
0.803	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD1510	Phase 2
0.8016	Intermediate Similarity	NPD1470	Approved
0.7917	Intermediate Similarity	NPD9281	Approved
0.791	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD1164	Approved
0.7868	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD1549	Phase 2
0.7826	Intermediate Similarity	NPD7390	Discontinued
0.7797	Intermediate Similarity	NPD4750	Phase 3
0.7778	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD9717	Approved
0.777	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7704	Intermediate Similarity	NPD2796	Approved
0.7674	Intermediate Similarity	NPD2798	Approved
0.7612	Intermediate Similarity	NPD6651	Approved
0.7597	Intermediate Similarity	NPD1203	Approved
0.7591	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD1551	Phase 2
0.7574	Intermediate Similarity	NPD5404	Approved
0.7574	Intermediate Similarity	NPD2935	Discontinued
0.7574	Intermediate Similarity	NPD5405	Approved
0.7574	Intermediate Similarity	NPD5408	Approved
0.7574	Intermediate Similarity	NPD5406	Approved
0.752	Intermediate Similarity	NPD9545	Approved
0.75	Intermediate Similarity	NPD4380	Phase 2
0.7482	Intermediate Similarity	NPD3750	Approved
0.7466	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD7411	Suspended
0.7447	Intermediate Similarity	NPD6799	Approved
0.7447	Intermediate Similarity	NPD1511	Approved
0.7415	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD2800	Approved
0.7397	Intermediate Similarity	NPD1934	Approved
0.7368	Intermediate Similarity	NPD2860	Approved
0.7368	Intermediate Similarity	NPD844	Approved
0.7368	Intermediate Similarity	NPD2859	Approved
0.7364	Intermediate Similarity	NPD9269	Phase 2
0.7347	Intermediate Similarity	NPD2801	Approved
0.7345	Intermediate Similarity	NPD845	Approved
0.7343	Intermediate Similarity	NPD1512	Approved
0.7328	Intermediate Similarity	NPD2797	Approved
0.7323	Intermediate Similarity	NPD9268	Approved
0.7315	Intermediate Similarity	NPD7075	Discontinued
0.7293	Intermediate Similarity	NPD6832	Phase 2
0.7292	Intermediate Similarity	NPD5403	Approved
0.7287	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD422	Phase 1
0.7286	Intermediate Similarity	NPD2654	Approved
0.7281	Intermediate Similarity	NPD2934	Approved
0.7281	Intermediate Similarity	NPD2933	Approved
0.7273	Intermediate Similarity	NPD2534	Approved
0.7273	Intermediate Similarity	NPD2533	Approved
0.7273	Intermediate Similarity	NPD2532	Approved
0.7266	Intermediate Similarity	NPD2344	Approved
0.7265	Intermediate Similarity	NPD1242	Phase 1
0.726	Intermediate Similarity	NPD6599	Discontinued
0.7259	Intermediate Similarity	NPD520	Approved
0.7248	Intermediate Similarity	NPD7768	Phase 2
0.7248	Intermediate Similarity	NPD3882	Suspended
0.7246	Intermediate Similarity	NPD2799	Discontinued
0.7244	Intermediate Similarity	NPD1759	Phase 1
0.723	Intermediate Similarity	NPD7819	Suspended
0.723	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD1237	Approved
0.72	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD6100	Approved
0.7194	Intermediate Similarity	NPD6099	Approved
0.7185	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD2313	Discontinued
0.7185	Intermediate Similarity	NPD411	Approved
0.7185	Intermediate Similarity	NPD3268	Approved
0.7179	Intermediate Similarity	NPD3020	Approved
0.7165	Intermediate Similarity	NPD1758	Phase 1
0.7163	Intermediate Similarity	NPD1243	Approved
0.7162	Intermediate Similarity	NPD6801	Discontinued
0.7155	Intermediate Similarity	NPD288	Approved
0.7153	Intermediate Similarity	NPD230	Phase 1
0.7153	Intermediate Similarity	NPD447	Suspended
0.7153	Intermediate Similarity	NPD5401	Approved
0.7133	Intermediate Similarity	NPD3300	Phase 2
0.7132	Intermediate Similarity	NPD3019	Approved
0.7132	Intermediate Similarity	NPD2932	Approved
0.7131	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD3748	Approved
0.7119	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD3749	Approved
0.708	Intermediate Similarity	NPD9258	Approved
0.708	Intermediate Similarity	NPD9256	Approved
0.7069	Intermediate Similarity	NPD1809	Phase 2
0.7063	Intermediate Similarity	NPD2309	Approved
0.7059	Intermediate Similarity	NPD3764	Approved
0.7042	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6166	Phase 2
0.7032	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD1019	Discontinued
0.7013	Intermediate Similarity	NPD6232	Discontinued
0.7008	Intermediate Similarity	NPD256	Approved
0.7008	Intermediate Similarity	NPD255	Approved
0.7	Intermediate Similarity	NPD4308	Phase 3
0.6987	Remote Similarity	NPD7473	Discontinued
0.6972	Remote Similarity	NPD9089	Approved
0.697	Remote Similarity	NPD3972	Approved
0.6954	Remote Similarity	NPD3817	Phase 2
0.6954	Remote Similarity	NPD5402	Approved
0.6948	Remote Similarity	NPD6959	Discontinued
0.6937	Remote Similarity	NPD111	Approved
0.6918	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD1755	Approved
0.6917	Remote Similarity	NPD4749	Approved
0.6901	Remote Similarity	NPD2346	Discontinued
0.6899	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD2066	Phase 3
0.6881	Remote Similarity	NPD9093	Approved
0.6879	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.686	Remote Similarity	NPD1930	Approved
0.686	Remote Similarity	NPD1929	Approved
0.686	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD7074	Phase 3
0.685	Remote Similarity	NPD1241	Discontinued
0.6846	Remote Similarity	NPD1548	Phase 1
0.6846	Remote Similarity	NPD3226	Approved
0.6835	Remote Similarity	NPD3818	Discontinued
0.6824	Remote Similarity	NPD920	Approved
0.6815	Remote Similarity	NPD3266	Approved
0.6815	Remote Similarity	NPD3267	Approved
0.6813	Remote Similarity	NPD5953	Discontinued
0.6812	Remote Similarity	NPD1296	Phase 2
0.6809	Remote Similarity	NPD9279	Approved
0.6807	Remote Similarity	NPD9273	Approved
0.6803	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD5951	Approved
0.6792	Remote Similarity	NPD7286	Phase 2
0.6792	Remote Similarity	NPD6020	Phase 2
0.6792	Remote Similarity	NPD7054	Approved
0.6788	Remote Similarity	NPD4908	Phase 1
0.6786	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD1933	Approved
0.677	Remote Similarity	NPD6559	Discontinued
0.6767	Remote Similarity	NPD1610	Phase 2
0.6761	Remote Similarity	NPD7033	Discontinued
0.6759	Remote Similarity	NPD1196	Approved
0.6752	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.675	Remote Similarity	NPD7472	Approved
0.6741	Remote Similarity	NPD3225	Approved
0.6741	Remote Similarity	NPD1876	Approved
0.6739	Remote Similarity	NPD4625	Phase 3
0.6735	Remote Similarity	NPD1543	Discontinued
0.6728	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD9257	Approved
0.6726	Remote Similarity	NPD9259	Approved
0.6716	Remote Similarity	NPD1608	Approved
0.6714	Remote Similarity	NPD4307	Phase 2
0.6708	Remote Similarity	NPD6797	Phase 2
0.6696	Remote Similarity	NPD800	Approved
0.6695	Remote Similarity	NPD1693	Approved
0.6692	Remote Similarity	NPD9568	Approved
0.6691	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.669	Remote Similarity	NPD1195	Approved
0.6689	Remote Similarity	NPD4662	Approved
0.6689	Remote Similarity	NPD4661	Approved
0.6688	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3021	Approved
0.6667	Remote Similarity	NPD5494	Approved
0.6667	Remote Similarity	NPD9495	Approved
0.6667	Remote Similarity	NPD7251	Discontinued
0.6667	Remote Similarity	NPD3022	Approved
0.6646	Remote Similarity	NPD1729	Discontinued
0.6644	Remote Similarity	NPD7003	Approved
0.6644	Remote Similarity	NPD3400	Discontinued
0.6644	Remote Similarity	NPD4628	Phase 3
0.6642	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD5277	Phase 2
0.6641	Remote Similarity	NPD7635	Approved
0.6638	Remote Similarity	NPD1090	Approved
0.6638	Remote Similarity	NPD1089	Approved

Structure

CID121259 OpenBabel06191715472D 21 21 0 0 0 0 0 0 0 0999 V2000 -9.5263 1.5000 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 0.0000 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 -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 -5.1962 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 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 -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 -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 1.7321 -0.0000 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 -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 0.0000 -0.0000 0.0000 C 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 -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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	365016
ChEMBL	CHEMBL1528835
ZINC

Physicochemical Properties

Molecular Weight:	292.20
ALogP:	-3.6903
MLogP:	3.11
XLogP:	6.604
# Rotatable Bonds:	14
Polar Surface Area:	57.53
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	21

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