NPASS Natural Product

Natural Product: NPC125226

Natural Product ID:	NPC125226
Common Name:	Dehydroabietinal
IUPAC Name:	(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
Synonyms:	dehydroabietinal
Molecular Formula:	C20H28O
Standard InCHIKey:	YCLCHPWRGSDZKL-SLFFLAALSA-N
Standard InCHI:	InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1
Canonical SMILES:	O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO17275	Chamaemelum scariosum	Species	Asteraceae	Eukaryota	UNPD*
NPO9604	Amycolatopsis lurida	Species	Pseudonocardiaceae	Bacteria	UNPD*
NPO22147	Goniothalamus macrophyllus	Species	Annonaceae	Eukaryota	UNPD*
NPO15358	Entandrophragma cylindricum	Species	Meliaceae	Eukaryota	UNPD*
NPO18847	Copaifera paupera	Species	Fabaceae	Eukaryota	UNPD*
NPO17831	Millettia racemosa	Species	Fabaceae	Eukaryota	UNPD*
NPO9535	Cortinarius basirubescens	Species	Cortinariaceae	Eukaryota	UNPD*
NPO6953.1	Aconitum sachalinense subsp. yezoense	Subspecies	Ranunculaceae	Eukaryota	UNPD*
NPO18242	Gleichenia glauca	Species	Gleicheniaceae	Eukaryota	UNPD*
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	UNPD*
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	UNPD*
NPO18061	Anacystis cyanea	NA	NA	NA	UNPD*
NPO23194	Berberis beaniana	Species	Berberidaceae	Eukaryota	UNPD*
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	UNPD*
NPO7807	Polyporus sulphureus	Species	Polyporaceae	Eukaryota	UNPD*
NPO22530	Vigna luteola	Species	Fabaceae	Eukaryota	UNPD*
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	UNPD*
NPO18173	Pyrocystis lunula	Species	Pyrocystaceae	Eukaryota	UNPD*
NPO18792	Crotalaria lechnaultii	Species	Fabaceae	Eukaryota	UNPD*
NPO11677	Lactobacillus acidophilus	Species	Lactobacillaceae	Bacteria	UNPD*
NPO5764	Ophioglossum vulgatum	Species	Ophioglossaceae	Eukaryota	UNPD*
NPO16829	Dunaliella acidophila	Species	Dunaliellaceae	Eukaryota	UNPD*
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	UNPD*
NPO11603	Lathyrus macrorrhizus	Species	Fabaceae	Eukaryota	UNPD*
NPO7174	Callyspongia truncata	Species	Callyspongiidae	Eukaryota	UNPD*
NPO17596	Ficus maxima	Species	Moraceae	Eukaryota	UNPD*
NPO13308	Polycitor adriaticus	Species	Polycitoridae	Eukaryota	UNPD*
NPO15469	Myodocarpus gracilis	Species	Myodocarpaceae	Eukaryota	UNPD*
NPO12282	Parmelia conspersa	Species	Parmeliaceae	Eukaryota	UNPD*
NPO1338	Arcangelisia gusanlung	Species	Menispermaceae	Eukaryota	UNPD*
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	UNPD*
NPO17068	Talaromyces wortmanni	Species	Trichocomaceae	Eukaryota	UNPD*
NPO20425	Epimedium macranthum	Species	Berberidaceae	Eukaryota	UNPD*
NPO23157	Wigandia kunthii	Species	Namaceae	Eukaryota	UNPD*
NPO18575	Ochtodes crockeri	Species	Rhizophyllidaceae	Eukaryota	UNPD*
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	UNPD*
NPO21894	Psychotria granadensis	Species	Rubiaceae	Eukaryota	UNPD*
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	UNPD*
NPO17709	Timonius kaniensis	Species	Rubiaceae	Eukaryota	UNPD*
NPO17190	Senecio erraticus	Species	Asteraceae	Eukaryota	UNPD*
NPO10712	Tabebuia rosea	Species	Bignoniaceae	Eukaryota	UNPD*
NPO3050	Cladonia pseudodidyma	Species	Cladoniaceae	Eukaryota	UNPD*
NPO17718	Artemisia schmidtiana	Species	Asteraceae	Eukaryota	UNPD*
NPO18306	Juniperus thurifera	Species	Cupressaceae	Eukaryota	UNPD*
NPO21938	Coleus carnosus	Species	Lamiaceae	Eukaryota	UNPD*
NPO3746	Hesperocyparis nevadensis	Species	Cupressaceae	Eukaryota	UNPD*
NPO12072	Escallonia philippiana	Species	Escalloniaceae	Eukaryota	UNPD*
NPO13594	Hippocratea indica	Species	Celastraceae	Eukaryota	UNPD*
NPO17839	Machaerium mucronulatum	Species	Dolichopodidae	Eukaryota	UNPD*
NPO19189	Brickellia pendula	Species	Asteraceae	Eukaryota	UNPD*
NPO18707	Allium ursinum	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	UNPD*
NPO21704	Papaver suaveolens	Species	Papaveraceae	Eukaryota	UNPD*
NPO21302	Cladosporium herbarum	Species	Cladosporiaceae	Eukaryota	UNPD*
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO16293	Babylonia japonica	Species	Buccinidae	Eukaryota	UNPD*
NPO15608	Tanacetum santolina	Species	Asteraceae	Eukaryota	UNPD*
NPO13963	Laurencia elata	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO18983	Cleidion brevipetiolatum	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO12801	Aglaia meridionalis	Species	Meliaceae	Eukaryota	UNPD*
NPO22968	Elaeocarpus serratus	Species	Elaeocarpaceae	Eukaryota	UNPD*
NPO19057	Lentinellus omphalodes	Species	Auriscalpiaceae	Eukaryota	UNPD*
NPO18377	Chaetomium retardatum	Species	Chaetomiaceae	Eukaryota	UNPD*
NPO18520	Helipterum strictum	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	3
Others	3

Activity Type	# Activity
Cell Line	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	32	ug/ml	19892441
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	24	ug/ml	19892441
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	17	ug/ml	19892441
NPT189	Cell Line	Vero	Chlorocebus aethiops	Ratio IC50	=	1.3		19892441
NPT189	Cell Line	Vero	Chlorocebus aethiops	Ratio IC50	=	1.9		19892441
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC100	=	50	ug/ml	19892441

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 NPC125226 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	159
0.1-0.2	1207
0.2-0.3	2044
0.3-0.4	7860
0.4-0.5	14228
0.5-0.6	4572
0.6-0.7	630
0.7-0.8	154
0.8-0.85	28
0.85-0.9	6
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.931	High Similarity	NPC298115
0.8941	High Similarity	NPC230068
0.871	High Similarity	NPC219573
0.871	High Similarity	NPC185208
0.8706	High Similarity	NPC157055
0.8632	High Similarity	NPC221825
0.85	High Similarity	NPC470252
0.8421	Intermediate Similarity	NPC239185
0.8421	Intermediate Similarity	NPC226041
0.8387	Intermediate Similarity	NPC323420
0.8384	Intermediate Similarity	NPC471186
0.8353	Intermediate Similarity	NPC249018
0.8353	Intermediate Similarity	NPC3190
0.8353	Intermediate Similarity	NPC298023
0.8352	Intermediate Similarity	NPC153308
0.8351	Intermediate Similarity	NPC128248
0.8351	Intermediate Similarity	NPC476993
0.8351	Intermediate Similarity	NPC136810
0.8351	Intermediate Similarity	NPC133809
0.8333	Intermediate Similarity	NPC164526
0.8333	Intermediate Similarity	NPC134882
0.83	Intermediate Similarity	NPC142326
0.83	Intermediate Similarity	NPC94751
0.828	Intermediate Similarity	NPC103346
0.8229	Intermediate Similarity	NPC265220
0.8163	Intermediate Similarity	NPC109514
0.8161	Intermediate Similarity	NPC159661
0.8144	Intermediate Similarity	NPC75724
0.8085	Intermediate Similarity	NPC220596
0.8065	Intermediate Similarity	NPC325709
0.8046	Intermediate Similarity	NPC103488
0.8022	Intermediate Similarity	NPC252067
0.8021	Intermediate Similarity	NPC260233
0.8	Intermediate Similarity	NPC153885
0.8	Intermediate Similarity	NPC59677
0.7981	Intermediate Similarity	NPC265513
0.798	Intermediate Similarity	NPC225079
0.7979	Intermediate Similarity	NPC58872
0.7959	Intermediate Similarity	NPC49994
0.7917	Intermediate Similarity	NPC238219
0.7917	Intermediate Similarity	NPC289883
0.7905	Intermediate Similarity	NPC471188
0.7905	Intermediate Similarity	NPC471189
0.7895	Intermediate Similarity	NPC133461
0.7882	Intermediate Similarity	NPC271437
0.7882	Intermediate Similarity	NPC54269
0.7865	Intermediate Similarity	NPC285716
0.7865	Intermediate Similarity	NPC17408
0.7841	Intermediate Similarity	NPC76455
0.7841	Intermediate Similarity	NPC137847
0.7812	Intermediate Similarity	NPC155232
0.7802	Intermediate Similarity	NPC39600
0.7802	Intermediate Similarity	NPC197581
0.7791	Intermediate Similarity	NPC208075
0.7789	Intermediate Similarity	NPC277277
0.7766	Intermediate Similarity	NPC267262
0.7742	Intermediate Similarity	NPC160339
0.7742	Intermediate Similarity	NPC307
0.7736	Intermediate Similarity	NPC280789
0.7727	Intermediate Similarity	NPC329318
0.7727	Intermediate Similarity	NPC9796
0.7692	Intermediate Similarity	NPC21929
0.7685	Intermediate Similarity	NPC215419
0.7677	Intermediate Similarity	NPC324602
0.7664	Intermediate Similarity	NPC470253
0.7653	Intermediate Similarity	NPC472880
0.7647	Intermediate Similarity	NPC475939
0.7647	Intermediate Similarity	NPC474866
0.7647	Intermediate Similarity	NPC472691
0.7647	Intermediate Similarity	NPC471829
0.7642	Intermediate Similarity	NPC95126
0.7642	Intermediate Similarity	NPC475002
0.7629	Intermediate Similarity	NPC1682
0.7629	Intermediate Similarity	NPC188844
0.7604	Intermediate Similarity	NPC19256
0.7604	Intermediate Similarity	NPC173413
0.7582	Intermediate Similarity	NPC100039
0.7556	Intermediate Similarity	NPC272260
0.7545	Intermediate Similarity	NPC212891
0.7527	Intermediate Similarity	NPC267704
0.7526	Intermediate Similarity	NPC284475
0.7523	Intermediate Similarity	NPC221275
0.75	Intermediate Similarity	NPC307195
0.75	Intermediate Similarity	NPC93287
0.75	Intermediate Similarity	NPC418308
0.7477	Intermediate Similarity	NPC45794
0.7474	Intermediate Similarity	NPC69057
0.7474	Intermediate Similarity	NPC60408
0.7473	Intermediate Similarity	NPC477703
0.7473	Intermediate Similarity	NPC315216
0.7451	Intermediate Similarity	NPC472879
0.7431	Intermediate Similarity	NPC471721
0.7431	Intermediate Similarity	NPC326664
0.7429	Intermediate Similarity	NPC472699
0.7429	Intermediate Similarity	NPC472700
0.7423	Intermediate Similarity	NPC26224
0.7396	Intermediate Similarity	NPC157778
0.7386	Intermediate Similarity	NPC96835
0.7386	Intermediate Similarity	NPC258492
0.7363	Intermediate Similarity	NPC151405
0.7363	Intermediate Similarity	NPC139901
0.7358	Intermediate Similarity	NPC472696
0.7358	Intermediate Similarity	NPC472695
0.7358	Intermediate Similarity	NPC472701
0.7358	Intermediate Similarity	NPC472683
0.7356	Intermediate Similarity	NPC74458
0.7356	Intermediate Similarity	NPC39799
0.7356	Intermediate Similarity	NPC280135
0.7356	Intermediate Similarity	NPC193578
0.7356	Intermediate Similarity	NPC1008
0.7356	Intermediate Similarity	NPC226999
0.7356	Intermediate Similarity	NPC135433
0.7356	Intermediate Similarity	NPC158028
0.7356	Intermediate Similarity	NPC87099
0.7345	Intermediate Similarity	NPC476645
0.7345	Intermediate Similarity	NPC202015
0.732	Intermediate Similarity	NPC231591
0.7308	Intermediate Similarity	NPC19856
0.7308	Intermediate Similarity	NPC247976
0.7297	Intermediate Similarity	NPC9274
0.7294	Intermediate Similarity	NPC6107
0.7292	Intermediate Similarity	NPC43945
0.7282	Intermediate Similarity	NPC264728
0.7281	Intermediate Similarity	NPC234337
0.7281	Intermediate Similarity	NPC133389
0.7281	Intermediate Similarity	NPC183339
0.7273	Intermediate Similarity	NPC285679
0.7255	Intermediate Similarity	NPC120393
0.7253	Intermediate Similarity	NPC245896
0.7253	Intermediate Similarity	NPC66270
0.7241	Intermediate Similarity	NPC11250
0.7241	Intermediate Similarity	NPC72670
0.7238	Intermediate Similarity	NPC56168
0.7228	Intermediate Similarity	NPC469893
0.7204	Intermediate Similarity	NPC242628
0.7204	Intermediate Similarity	NPC145053
0.7196	Intermediate Similarity	NPC470007
0.7182	Intermediate Similarity	NPC469547
0.7182	Intermediate Similarity	NPC143768
0.7176	Intermediate Similarity	NPC289915
0.7176	Intermediate Similarity	NPC178527
0.7176	Intermediate Similarity	NPC113837
0.7172	Intermediate Similarity	NPC475059
0.7172	Intermediate Similarity	NPC86987
0.7172	Intermediate Similarity	NPC475023
0.717	Intermediate Similarity	NPC243601
0.7168	Intermediate Similarity	NPC323440
0.7168	Intermediate Similarity	NPC222968
0.7168	Intermediate Similarity	NPC152812
0.7168	Intermediate Similarity	NPC80605
0.7159	Intermediate Similarity	NPC326200
0.7157	Intermediate Similarity	NPC469891
0.7157	Intermediate Similarity	NPC469892
0.7157	Intermediate Similarity	NPC469890
0.7155	Intermediate Similarity	NPC293831
0.7155	Intermediate Similarity	NPC253627
0.7155	Intermediate Similarity	NPC369
0.713	Intermediate Similarity	NPC475006
0.7126	Intermediate Similarity	NPC246822
0.7126	Intermediate Similarity	NPC213570
0.7126	Intermediate Similarity	NPC139416
0.7103	Intermediate Similarity	NPC100767
0.71	Intermediate Similarity	NPC475057
0.7097	Intermediate Similarity	NPC50063
0.7097	Intermediate Similarity	NPC95868
0.7097	Intermediate Similarity	NPC190567
0.708	Intermediate Similarity	NPC105141
0.708	Intermediate Similarity	NPC242764
0.7071	Intermediate Similarity	NPC303967
0.7071	Intermediate Similarity	NPC86670
0.7071	Intermediate Similarity	NPC67585
0.7071	Intermediate Similarity	NPC274455
0.7071	Intermediate Similarity	NPC110420
0.7071	Intermediate Similarity	NPC70940
0.7059	Intermediate Similarity	NPC137750
0.7059	Intermediate Similarity	NPC155172
0.7059	Intermediate Similarity	NPC268039
0.7059	Intermediate Similarity	NPC32312
0.7059	Intermediate Similarity	NPC198023
0.7037	Intermediate Similarity	NPC112903
0.7037	Intermediate Similarity	NPC27252
0.7037	Intermediate Similarity	NPC472979
0.7033	Intermediate Similarity	NPC78500
0.7021	Intermediate Similarity	NPC12936
0.7021	Intermediate Similarity	NPC73978
0.7021	Intermediate Similarity	NPC273033
0.7019	Intermediate Similarity	NPC476042
0.7	Intermediate Similarity	NPC141607
0.7	Intermediate Similarity	NPC187725
0.6983	Remote Similarity	NPC238861
0.6983	Remote Similarity	NPC77000
0.6972	Remote Similarity	NPC149455
0.6972	Remote Similarity	NPC64642
0.6972	Remote Similarity	NPC472982
0.697	Remote Similarity	NPC9822
0.697	Remote Similarity	NPC113307
0.6964	Remote Similarity	NPC67377
0.6961	Remote Similarity	NPC172925
0.6957	Remote Similarity	NPC318173
0.6957	Remote Similarity	NPC254233

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC125226 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	168
0.1-0.2	1079
0.2-0.3	1130
0.3-0.4	3207
0.4-0.5	2419
0.5-0.6	946
0.6-0.7	187
0.7-0.8	24
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8421	Intermediate Similarity	NPD3495	Discontinued
0.7629	Intermediate Similarity	NPD7631	Approved
0.7526	Intermediate Similarity	NPD7609	Phase 3
0.7475	Intermediate Similarity	NPD6049	Phase 2
0.7475	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD1989	Approved
0.7339	Intermediate Similarity	NPD6858	Approved
0.7339	Intermediate Similarity	NPD7094	Approved
0.7292	Intermediate Similarity	NPD1087	Approved
0.7292	Intermediate Similarity	NPD650	Approved
0.7273	Intermediate Similarity	NPD1088	Approved
0.7245	Intermediate Similarity	NPD3672	Approved
0.7245	Intermediate Similarity	NPD3673	Approved
0.7207	Intermediate Similarity	NPD5951	Approved
0.7158	Intermediate Similarity	NPD4544	Approved
0.7156	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3317	Approved
0.7129	Intermediate Similarity	NPD4094	Approved
0.7097	Intermediate Similarity	NPD1507	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1086	Approved
0.7071	Intermediate Similarity	NPD1089	Approved
0.7071	Intermediate Similarity	NPD1090	Approved
0.703	Intermediate Similarity	NPD1563	Approved
0.7021	Intermediate Similarity	NPD942	Approved
0.7019	Intermediate Similarity	NPD2066	Phase 3
0.699	Remote Similarity	NPD4657	Approved
0.699	Remote Similarity	NPD4655	Approved
0.6983	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.697	Remote Similarity	NPD800	Approved
0.6961	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD1508	Approved
0.6907	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD6024	Approved
0.6887	Remote Similarity	NPD6027	Approved
0.6875	Remote Similarity	NPD3971	Phase 1
0.687	Remote Similarity	NPD7610	Discontinued
0.6863	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD4199	Phase 3
0.6838	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD1239	Approved
0.6827	Remote Similarity	NPD1566	Phase 3
0.6827	Remote Similarity	NPD1565	Approved
0.6827	Remote Similarity	NPD1564	Approved
0.68	Remote Similarity	NPD5347	Phase 2
0.68	Remote Similarity	NPD5346	Phase 2
0.6796	Remote Similarity	NPD1693	Approved
0.678	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD2508	Discontinued
0.6752	Remote Similarity	NPD3024	Approved
0.6752	Remote Similarity	NPD3025	Approved
0.6731	Remote Similarity	NPD1843	Approved
0.6702	Remote Similarity	NPD225	Approved
0.6702	Remote Similarity	NPD227	Approved
0.6699	Remote Similarity	NPD3980	Approved
0.6699	Remote Similarity	NPD3982	Approved
0.6699	Remote Similarity	NPD2878	Approved
0.6698	Remote Similarity	NPD7798	Approved
0.6695	Remote Similarity	NPD3019	Approved
0.6667	Remote Similarity	NPD1930	Approved
0.6667	Remote Similarity	NPD5598	Approved
0.6667	Remote Similarity	NPD1929	Approved
0.6667	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5597	Approved
0.6667	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7009	Phase 2
0.6667	Remote Similarity	NPD6010	Discontinued
0.6639	Remote Similarity	NPD3026	Approved
0.6639	Remote Similarity	NPD3023	Approved
0.6636	Remote Similarity	NPD3135	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD6354	Discontinued
0.6607	Remote Similarity	NPD3646	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD5909	Discontinued
0.66	Remote Similarity	NPD4793	Discontinued
0.6581	Remote Similarity	NPD6065	Approved
0.6574	Remote Similarity	NPD4803	Discontinued
0.6574	Remote Similarity	NPD2193	Phase 2
0.6574	Remote Similarity	NPD2648	Phase 3
0.6571	Remote Similarity	NPD2895	Discontinued
0.6571	Remote Similarity	NPD3093	Approved
0.656	Remote Similarity	NPD7008	Discontinued
0.656	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD2932	Approved
0.6555	Remote Similarity	NPD5836	Discontinued
0.6552	Remote Similarity	NPD675	Discontinued
0.6518	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6495	Remote Similarity	NPD226	Approved
0.6466	Remote Similarity	NPD2629	Approved
0.6466	Remote Similarity	NPD4766	Approved
0.6458	Remote Similarity	NPD9490	Approved
0.6449	Remote Similarity	NPD4813	Approved
0.6449	Remote Similarity	NPD4263	Approved
0.6441	Remote Similarity	NPD5990	Approved
0.6441	Remote Similarity	NPD5991	Approved
0.6422	Remote Similarity	NPD2196	Discontinued
0.6422	Remote Similarity	NPD1932	Approved
0.64	Remote Similarity	NPD7084	Phase 3
0.6392	Remote Similarity	NPD3979	Approved
0.6392	Remote Similarity	NPD3904	Approved
0.6392	Remote Similarity	NPD3903	Approved
0.6392	Remote Similarity	NPD3981	Approved
0.6372	Remote Similarity	NPD2329	Discontinued
0.6364	Remote Similarity	NPD3357	Discontinued
0.6364	Remote Similarity	NPD4635	Approved
0.6364	Remote Similarity	NPD9491	Approved
0.6337	Remote Similarity	NPD3099	Discontinued
0.6333	Remote Similarity	NPD1651	Approved
0.633	Remote Similarity	NPD5630	Phase 1
0.6328	Remote Similarity	NPD6663	Approved
0.6328	Remote Similarity	NPD7961	Discontinued
0.6325	Remote Similarity	NPD3867	Phase 2
0.6316	Remote Similarity	NPD4233	Approved
0.6316	Remote Similarity	NPD4234	Approved
0.6316	Remote Similarity	NPD1752	Approved
0.6316	Remote Similarity	NPD1756	Approved
0.6311	Remote Similarity	NPD5618	Discontinued
0.6296	Remote Similarity	NPD5926	Approved
0.6293	Remote Similarity	NPD2607	Approved
0.629	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD4407	Approved
0.6286	Remote Similarity	NPD4405	Approved
0.6286	Remote Similarity	NPD4408	Approved
0.6275	Remote Similarity	NPD506	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD4198	Discontinued
0.627	Remote Similarity	NPD5736	Approved
0.6262	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD3643	Approved
0.6261	Remote Similarity	NPD3642	Approved
0.6261	Remote Similarity	NPD3644	Approved
0.626	Remote Similarity	NPD3880	Clinical (unspecified phase)
0.625	Remote Similarity	NPD1763	Approved
0.625	Remote Similarity	NPD1765	Approved
0.625	Remote Similarity	NPD6345	Approved
0.625	Remote Similarity	NPD1766	Approved
0.625	Remote Similarity	NPD1761	Approved
0.625	Remote Similarity	NPD1767	Approved
0.625	Remote Similarity	NPD5048	Discontinued
0.625	Remote Similarity	NPD6343	Approved
0.6239	Remote Similarity	NPD742	Approved
0.6239	Remote Similarity	NPD7076	Approved
0.6239	Remote Similarity	NPD7077	Approved
0.623	Remote Similarity	NPD4879	Approved
0.6228	Remote Similarity	NPD2182	Approved
0.622	Remote Similarity	NPD7055	Discontinued
0.6218	Remote Similarity	NPD4576	Approved
0.6218	Remote Similarity	NPD4574	Approved
0.6207	Remote Similarity	NPD2124	Approved
0.6204	Remote Similarity	NPD2487	Clinical (unspecified phase)
0.62	Remote Similarity	NPD5288	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD5981	Approved
0.6196	Remote Similarity	NPD9497	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD7436	Approved
0.6179	Remote Similarity	NPD1281	Approved
0.6179	Remote Similarity	NPD7437	Approved
0.6176	Remote Similarity	NPD4406	Approved
0.6176	Remote Similarity	NPD4636	Approved
0.6176	Remote Similarity	NPD4409	Approved
0.6168	Remote Similarity	NPD4814	Discontinued
0.6162	Remote Similarity	NPD3035	Approved
0.6148	Remote Similarity	NPD4164	Clinical (unspecified phase)
0.6147	Remote Similarity	NPD5832	Phase 3
0.6147	Remote Similarity	NPD466	Approved
0.6139	Remote Similarity	NPD3429	Approved
0.6139	Remote Similarity	NPD3427	Approved
0.6126	Remote Similarity	NPD2171	Approved
0.6121	Remote Similarity	NPD5927	Discontinued
0.6117	Remote Similarity	NPD3426	Approved
0.6117	Remote Similarity	NPD3428	Approved
0.6116	Remote Similarity	NPD3091	Approved
0.6106	Remote Similarity	NPD2197	Approved
0.6106	Remote Similarity	NPD2192	Approved
0.6106	Remote Similarity	NPD1677	Discontinued
0.6106	Remote Similarity	NPD1018	Approved
0.6105	Remote Similarity	NPD4058	Approved
0.6102	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.61	Remote Similarity	NPD4170	Approved
0.61	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.61	Remote Similarity	NPD4169	Approved
0.6098	Remote Similarity	NPD3881	Discontinued
0.6095	Remote Similarity	NPD3346	Approved
0.6095	Remote Similarity	NPD3344	Approved
0.6077	Remote Similarity	NPD7715	Approved
0.6077	Remote Similarity	NPD7714	Approved
0.6077	Remote Similarity	NPD8032	Phase 2
0.6075	Remote Similarity	NPD4545	Approved
0.6075	Remote Similarity	NPD4542	Approved
0.6071	Remote Similarity	NPD6647	Phase 2
0.6071	Remote Similarity	NPD5765	Approved
0.6068	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD3345	Approved
0.6058	Remote Similarity	NPD1101	Approved
0.6058	Remote Similarity	NPD5675	Discontinued
0.6053	Remote Similarity	NPD6685	Approved
0.6053	Remote Similarity	NPD5704	Approved
0.6053	Remote Similarity	NPD5705	Approved
0.6053	Remote Similarity	NPD5706	Approved
0.605	Remote Similarity	NPD3551	Approved
0.604	Remote Similarity	NPD2001	Discontinued
0.6032	Remote Similarity	NPD1283	Approved
0.6031	Remote Similarity	NPD2979	Phase 3

Structure

CID125226 OpenBabel06191715482D 21 23 0 0 1 0 0 0 0 0999 V2000 4.3301 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 -2.2321 0.8660 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 -0.8660 -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 0.0000 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 -0.8660 1.5000 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 -0.0000 -1.0000 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 -2.7321 -0.0000 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 2.5981 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 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 3 1 6 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11694869
ChEMBL	CHEMBL1080038
ZINC

Physicochemical Properties

Molecular Weight:	284.21
ALogP:	0.9488
MLogP:	3.55
XLogP:	8.36
# Rotatable Bonds:	6
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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