NPASS Natural Product

Natural Product: NPC75485

Natural Product ID:	NPC75485
Common Name:	Zerumin A
IUPAC Name:	(Z)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid
Synonyms:	Zerumin A
Molecular Formula:	C20H30O3
Standard InCHIKey:	ZAWWSYIDZKWRAI-DTFKRFDDSA-N
Standard InCHI:	InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1
Canonical SMILES:	O=C/C(=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO26113	Strychnos wallichiana	Species	Loganiaceae	Eukaryota		UNPD*
NPO25803	Strychnos elaeocarpa	Species	Loganiaceae	Eukaryota		UNPD*
NPO29093	Homalium longifolium	Species	Salicaceae	Eukaryota		UNPD*
NPO25518	Hedychium coronarium	Species	Zingiberaceae	Eukaryota		UNPD*
NPO26208	Brombya platynema	Species	Rutaceae	Eukaryota		UNPD*
NPO28819	Veronica liwanensis	Species	Plantaginaceae	Eukaryota		UNPD*
NPO26846	Guettarda noumeana	Species	Rubiaceae	Eukaryota		UNPD*
NPO26643	Cichorium endivia	Species	Asteraceae	Eukaryota		UNPD*
NPO17771	Senna didymobotrya	Species	Fabaceae	Eukaryota		UNPD*
NPO26306	Pyrobaculum organotrophum	Species	Thermoproteaceae	Archaea		UNPD*
NPO25768	Senecio ruwenzoriensis	Species	Asteraceae	Eukaryota		UNPD*
NPO25732	Trichilia havanensis	Species	Meliaceae	Eukaryota		UNPD*
NPO26392	Piptadenia colubrina	Species	Fabaceae	Eukaryota		UNPD*
NPO24608	Gaertnera morindoides	Species	Rubiaceae	Eukaryota		UNPD*
NPO21639	Prunus mahaleb	Species	Rosaceae	Eukaryota		UNPD*
NPO26175	Spongionella gracilis	Species	Dictyodendrillidae	Eukaryota		UNPD*
NPO26456	Jaborosa leucotricha	Species	Solanaceae	Eukaryota		UNPD*
NPO23589	Pecten irradians	Species	Pectinidae	Eukaryota		UNPD*
NPO25582	Aquilegia viridiflora	Species	Ranunculaceae	Eukaryota		UNPD*
NPO26610	Spiraea formosana	Species	Rosaceae	Eukaryota		UNPD*
NPO26816	Clinopodium gracile	Species	Lamiaceae	Eukaryota		UNPD*
NPO15693	Guadua angustifolia	Species	Poaceae	Eukaryota		UNPD*
NPO7465	Vachellia leucophloea	Species	Fabaceae	Eukaryota		UNPD*
NPO19916	Phenax angustifolius	Species	Urticaceae	Eukaryota		UNPD*
NPO25469	Lupinus luteus	Species	Fabaceae	Eukaryota		UNPD*
NPO25086	Viburnum betulifolium	Species	Adoxaceae	Eukaryota		UNPD*
NPO26357	Trachyrhamphus serratus	Species	Syngnathidae	Eukaryota		UNPD*
NPO26079	Asterococcus muratae	Species	Cerococcidae	Eukaryota		UNPD*
NPO22353	Lucilia caesar	Species	Calliphoridae	Eukaryota		UNPD*
NPO10372	Kiggelaria africana	Species	Achariaceae	Eukaryota		UNPD*
NPO17780	Curcuma heyneana	Species	Zingiberaceae	Eukaryota	Rhizomes	PMID[23387824]
NPO14283	Ponera metallica	Species	Formicidae	Eukaryota		UNPD*
NPO26554	Hexagonia speciosa	Species	Carabidae	Eukaryota		UNPD*
NPO13051	Perymenium jelskii	Species	Asteraceae	Eukaryota		UNPD*
NPO25962	Rhamnus cathartica	Species	Rhamnaceae	Eukaryota		UNPD*
NPO13072	Rhamnus formosana	Species	Rhamnaceae	Eukaryota		UNPD*
NPO25264	Cerbera odollam	Species	Apocynaceae	Eukaryota		UNPD*
NPO26524	Chondria californica	Species	Rhodomelaceae	Eukaryota		UNPD*
NPO25393	Coelogyne flavida	Species	Orchidaceae	Eukaryota		UNPD*
NPO26676	Daphne arisanensis	Species	Thymelaeaceae	Eukaryota		UNPD*
NPO25996	Stenolobium stans	NA	NA	NA		UNPD*
NPO24894	Parmelia tinctina	Species	Parmeliaceae	Eukaryota		UNPD*
NPO25575	Streptomyces pseudovenezuelae	Species	Streptomycetaceae	Bacteria		UNPD*
NPO23410	Potentilla candicans	Species	Rosaceae	Eukaryota		UNPD*
NPO26743	Lippia adoensis	Species	Verbenaceae	Eukaryota		UNPD*
NPO24733	Celastrus dispermus	Species	Celastraceae	Eukaryota		UNPD*
NPO24829	Gyrostroma missouriense	NA	NA	NA		UNPD*
NPO26481	Astragalus kabadianus	Species	Fabaceae	Eukaryota		UNPD*
NPO25906	Acacia linarioides	Species	Fabaceae	Eukaryota		UNPD*
NPO25854	Tripterospermum lanceolatum	Species	Gentianaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1210	Individual Protein	T-cell protein-tyrosine phosphatase	Homo sapiens	IC50	=	7400	nM	23387824
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	10400	nM	23387824
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	96.7	%	23387824

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 NPC75485 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	79
0.1-0.2	664
0.2-0.3	4252
0.3-0.4	11821
0.4-0.5	5830
0.5-0.6	5705
0.6-0.7	2311
0.7-0.8	219
0.8-0.85	3
0.85-0.9	3
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC168975
0.9286	High Similarity	NPC144947
0.8676	High Similarity	NPC52449
0.8676	High Similarity	NPC169275
0.8667	High Similarity	NPC59436
0.8378	Intermediate Similarity	NPC238146
0.8333	Intermediate Similarity	NPC90055
0.8158	Intermediate Similarity	NPC19907
0.7927	Intermediate Similarity	NPC217394
0.7857	Intermediate Similarity	NPC473229
0.7848	Intermediate Similarity	NPC470429
0.7821	Intermediate Similarity	NPC470428
0.7808	Intermediate Similarity	NPC290350
0.7808	Intermediate Similarity	NPC4370
0.7778	Intermediate Similarity	NPC107258
0.7765	Intermediate Similarity	NPC477973
0.7763	Intermediate Similarity	NPC472813
0.7722	Intermediate Similarity	NPC476949
0.7722	Intermediate Similarity	NPC198240
0.7711	Intermediate Similarity	NPC30984
0.7703	Intermediate Similarity	NPC155198
0.7701	Intermediate Similarity	NPC151722
0.7683	Intermediate Similarity	NPC307258
0.7662	Intermediate Similarity	NPC211641
0.7662	Intermediate Similarity	NPC128346
0.7662	Intermediate Similarity	NPC219232
0.7632	Intermediate Similarity	NPC133253
0.7632	Intermediate Similarity	NPC21944
0.7632	Intermediate Similarity	NPC72343
0.7595	Intermediate Similarity	NPC165711
0.7595	Intermediate Similarity	NPC61952
0.7586	Intermediate Similarity	NPC230064
0.7561	Intermediate Similarity	NPC142683
0.7558	Intermediate Similarity	NPC79027
0.7558	Intermediate Similarity	NPC50488
0.7558	Intermediate Similarity	NPC474396
0.75	Intermediate Similarity	NPC239098
0.75	Intermediate Similarity	NPC2709
0.75	Intermediate Similarity	NPC86316
0.75	Intermediate Similarity	NPC106416
0.75	Intermediate Similarity	NPC65661
0.7471	Intermediate Similarity	NPC253186
0.747	Intermediate Similarity	NPC470165
0.747	Intermediate Similarity	NPC469
0.7468	Intermediate Similarity	NPC4509
0.7468	Intermediate Similarity	NPC69143
0.7468	Intermediate Similarity	NPC180886
0.7439	Intermediate Similarity	NPC278459
0.7439	Intermediate Similarity	NPC159148
0.7439	Intermediate Similarity	NPC40228
0.7436	Intermediate Similarity	NPC237591
0.7436	Intermediate Similarity	NPC183503
0.7436	Intermediate Similarity	NPC251970
0.7436	Intermediate Similarity	NPC78527
0.7436	Intermediate Similarity	NPC20025
0.7436	Intermediate Similarity	NPC3753
0.7436	Intermediate Similarity	NPC476046
0.7436	Intermediate Similarity	NPC103958
0.7436	Intermediate Similarity	NPC283908
0.7436	Intermediate Similarity	NPC241854
0.7436	Intermediate Similarity	NPC161923
0.7432	Intermediate Similarity	NPC259156
0.7432	Intermediate Similarity	NPC242945
0.7432	Intermediate Similarity	NPC185587
0.7407	Intermediate Similarity	NPC283789
0.7403	Intermediate Similarity	NPC160817
0.7403	Intermediate Similarity	NPC474562
0.7386	Intermediate Similarity	NPC476187
0.7386	Intermediate Similarity	NPC72845
0.7381	Intermediate Similarity	NPC470812
0.7375	Intermediate Similarity	NPC97377
0.7356	Intermediate Similarity	NPC168131
0.7349	Intermediate Similarity	NPC302661
0.7349	Intermediate Similarity	NPC15910
0.7349	Intermediate Similarity	NPC238991
0.7342	Intermediate Similarity	NPC279666
0.7342	Intermediate Similarity	NPC476346
0.7342	Intermediate Similarity	NPC476795
0.7342	Intermediate Similarity	NPC192540
0.7342	Intermediate Similarity	NPC476844
0.7317	Intermediate Similarity	NPC281880
0.7317	Intermediate Similarity	NPC2482
0.7317	Intermediate Similarity	NPC471514
0.7308	Intermediate Similarity	NPC109576
0.7308	Intermediate Similarity	NPC180015
0.7308	Intermediate Similarity	NPC56747
0.7308	Intermediate Similarity	NPC130016
0.7303	Intermediate Similarity	NPC476416
0.7297	Intermediate Similarity	NPC268039
0.7294	Intermediate Similarity	NPC329738
0.7294	Intermediate Similarity	NPC474680
0.7294	Intermediate Similarity	NPC476602
0.7284	Intermediate Similarity	NPC115515
0.7284	Intermediate Similarity	NPC74410
0.7283	Intermediate Similarity	NPC194196
0.7273	Intermediate Similarity	NPC91369
0.7273	Intermediate Similarity	NPC101651
0.7273	Intermediate Similarity	NPC159748
0.7262	Intermediate Similarity	NPC102197
0.7262	Intermediate Similarity	NPC79945
0.7262	Intermediate Similarity	NPC105803
0.7262	Intermediate Similarity	NPC312480
0.7262	Intermediate Similarity	NPC42476
0.725	Intermediate Similarity	NPC469796
0.725	Intermediate Similarity	NPC474463
0.725	Intermediate Similarity	NPC470525
0.725	Intermediate Similarity	NPC26504
0.725	Intermediate Similarity	NPC469793
0.7241	Intermediate Similarity	NPC474474
0.7241	Intermediate Similarity	NPC291665
0.7241	Intermediate Similarity	NPC206060
0.7241	Intermediate Similarity	NPC104560
0.7229	Intermediate Similarity	NPC471898
0.7229	Intermediate Similarity	NPC121984
0.7229	Intermediate Similarity	NPC473420
0.7229	Intermediate Similarity	NPC14203
0.7229	Intermediate Similarity	NPC229584
0.7222	Intermediate Similarity	NPC471040
0.7222	Intermediate Similarity	NPC57117
0.7222	Intermediate Similarity	NPC476415
0.7215	Intermediate Similarity	NPC104644
0.7215	Intermediate Similarity	NPC147438
0.7209	Intermediate Similarity	NPC329692
0.72	Intermediate Similarity	NPC81907
0.7195	Intermediate Similarity	NPC199595
0.7195	Intermediate Similarity	NPC100906
0.7195	Intermediate Similarity	NPC327674
0.7195	Intermediate Similarity	NPC192999
0.7195	Intermediate Similarity	NPC476438
0.7183	Intermediate Similarity	NPC60772
0.7176	Intermediate Similarity	NPC472864
0.7176	Intermediate Similarity	NPC472265
0.7176	Intermediate Similarity	NPC248758
0.7176	Intermediate Similarity	NPC19849
0.716	Intermediate Similarity	NPC472300
0.716	Intermediate Similarity	NPC471899
0.716	Intermediate Similarity	NPC107039
0.716	Intermediate Similarity	NPC471897
0.716	Intermediate Similarity	NPC283619
0.716	Intermediate Similarity	NPC132542
0.7159	Intermediate Similarity	NPC184663
0.7159	Intermediate Similarity	NPC174342
0.7159	Intermediate Similarity	NPC146554
0.7159	Intermediate Similarity	NPC469546
0.7143	Intermediate Similarity	NPC200513
0.7143	Intermediate Similarity	NPC94200
0.7143	Intermediate Similarity	NPC320514
0.7143	Intermediate Similarity	NPC139459
0.7143	Intermediate Similarity	NPC472867
0.7143	Intermediate Similarity	NPC470813
0.7143	Intermediate Similarity	NPC469799
0.7143	Intermediate Similarity	NPC469806
0.7143	Intermediate Similarity	NPC2524
0.7143	Intermediate Similarity	NPC472239
0.7143	Intermediate Similarity	NPC16321
0.7126	Intermediate Similarity	NPC477926
0.7125	Intermediate Similarity	NPC263698
0.7125	Intermediate Similarity	NPC472256
0.7111	Intermediate Similarity	NPC474185
0.7108	Intermediate Similarity	NPC104545
0.7108	Intermediate Similarity	NPC474956
0.7108	Intermediate Similarity	NPC472478
0.7093	Intermediate Similarity	NPC11711
0.7093	Intermediate Similarity	NPC70685
0.7093	Intermediate Similarity	NPC255174
0.7093	Intermediate Similarity	NPC474537
0.7093	Intermediate Similarity	NPC29447
0.7093	Intermediate Similarity	NPC33881
0.7089	Intermediate Similarity	NPC35656
0.7079	Intermediate Similarity	NPC51486
0.7079	Intermediate Similarity	NPC310479
0.7079	Intermediate Similarity	NPC182136
0.7073	Intermediate Similarity	NPC62336
0.7073	Intermediate Similarity	NPC172066
0.7073	Intermediate Similarity	NPC110094
0.7073	Intermediate Similarity	NPC247783
0.7073	Intermediate Similarity	NPC475994
0.7073	Intermediate Similarity	NPC253561
0.7073	Intermediate Similarity	NPC269543
0.7073	Intermediate Similarity	NPC321514
0.7073	Intermediate Similarity	NPC280654
0.7073	Intermediate Similarity	NPC260385
0.7073	Intermediate Similarity	NPC80088
0.7065	Intermediate Similarity	NPC471039
0.7059	Intermediate Similarity	NPC3856
0.7059	Intermediate Similarity	NPC97913
0.7059	Intermediate Similarity	NPC476927
0.7059	Intermediate Similarity	NPC470948
0.7059	Intermediate Similarity	NPC311070
0.7059	Intermediate Similarity	NPC279639
0.7059	Intermediate Similarity	NPC215893
0.7059	Intermediate Similarity	NPC22611
0.7051	Intermediate Similarity	NPC235586
0.7045	Intermediate Similarity	NPC472870
0.7045	Intermediate Similarity	NPC48107
0.7037	Intermediate Similarity	NPC89294
0.7037	Intermediate Similarity	NPC263582
0.7037	Intermediate Similarity	NPC476601
0.7037	Intermediate Similarity	NPC309399
0.7037	Intermediate Similarity	NPC1254

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC75485 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	1135
0.2-0.3	4169
0.3-0.4	2748
0.4-0.5	552
0.5-0.6	305
0.6-0.7	142
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7143	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD4695	Discontinued
0.6923	Remote Similarity	NPD6399	Phase 3
0.6915	Remote Similarity	NPD4225	Approved
0.6835	Remote Similarity	NPD4691	Approved
0.6818	Remote Similarity	NPD3618	Phase 1
0.6813	Remote Similarity	NPD7515	Phase 2
0.6809	Remote Similarity	NPD7902	Approved
0.6782	Remote Similarity	NPD3666	Approved
0.6782	Remote Similarity	NPD3133	Approved
0.6782	Remote Similarity	NPD3665	Phase 1
0.6744	Remote Similarity	NPD3667	Approved
0.6709	Remote Similarity	NPD4137	Phase 3
0.6702	Remote Similarity	NPD4697	Phase 3
0.6667	Remote Similarity	NPD4194	Approved
0.6667	Remote Similarity	NPD4192	Approved
0.6667	Remote Similarity	NPD4193	Approved
0.6667	Remote Similarity	NPD4191	Approved
0.6667	Remote Similarity	NPD7748	Approved
0.6629	Remote Similarity	NPD7521	Approved
0.6629	Remote Similarity	NPD7146	Approved
0.6629	Remote Similarity	NPD6409	Approved
0.6629	Remote Similarity	NPD7334	Approved
0.6629	Remote Similarity	NPD6684	Approved
0.6629	Remote Similarity	NPD5330	Approved
0.6625	Remote Similarity	NPD4747	Approved
0.6593	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD4786	Approved
0.6588	Remote Similarity	NPD4195	Approved
0.6585	Remote Similarity	NPD4058	Approved
0.6562	Remote Similarity	NPD5696	Approved
0.6552	Remote Similarity	NPD4221	Approved
0.6552	Remote Similarity	NPD4223	Phase 3
0.65	Remote Similarity	NPD6922	Approved
0.65	Remote Similarity	NPD6923	Approved
0.6489	Remote Similarity	NPD7900	Approved
0.6489	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD6903	Approved
0.6484	Remote Similarity	NPD5737	Approved
0.6484	Remote Similarity	NPD6672	Approved
0.6458	Remote Similarity	NPD6084	Phase 2
0.6458	Remote Similarity	NPD6083	Phase 2
0.6452	Remote Similarity	NPD6079	Approved
0.6452	Remote Similarity	NPD5281	Approved
0.6452	Remote Similarity	NPD5284	Approved
0.6452	Remote Similarity	NPD7637	Suspended
0.6444	Remote Similarity	NPD5279	Phase 3
0.6444	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6421	Remote Similarity	NPD5695	Phase 3
0.6421	Remote Similarity	NPD4629	Approved
0.6421	Remote Similarity	NPD5210	Approved
0.642	Remote Similarity	NPD7143	Approved
0.642	Remote Similarity	NPD7144	Approved
0.6413	Remote Similarity	NPD5328	Approved
0.6413	Remote Similarity	NPD4753	Phase 2
0.6404	Remote Similarity	NPD4197	Approved
0.6392	Remote Similarity	NPD7638	Approved
0.6386	Remote Similarity	NPD6926	Approved
0.6386	Remote Similarity	NPD6924	Approved
0.6374	Remote Similarity	NPD3573	Approved
0.6341	Remote Similarity	NPD7152	Approved
0.6341	Remote Similarity	NPD5276	Approved
0.6341	Remote Similarity	NPD7151	Approved
0.6341	Remote Similarity	NPD7150	Approved
0.6333	Remote Similarity	NPD5329	Approved
0.6327	Remote Similarity	NPD7640	Approved
0.6327	Remote Similarity	NPD7639	Approved
0.6322	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.631	Remote Similarity	NPD7339	Approved
0.631	Remote Similarity	NPD6942	Approved
0.6279	Remote Similarity	NPD3617	Approved
0.6264	Remote Similarity	NPD4690	Approved
0.6264	Remote Similarity	NPD5205	Approved
0.6264	Remote Similarity	NPD4138	Approved
0.6264	Remote Similarity	NPD4519	Discontinued
0.6264	Remote Similarity	NPD4688	Approved
0.6264	Remote Similarity	NPD4693	Phase 3
0.6264	Remote Similarity	NPD4623	Approved
0.6264	Remote Similarity	NPD4689	Approved
0.6264	Remote Similarity	NPD5690	Phase 2
0.6235	Remote Similarity	NPD6933	Approved
0.6222	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6222	Remote Similarity	NPD3668	Phase 3
0.6211	Remote Similarity	NPD4202	Approved
0.619	Remote Similarity	NPD5733	Approved
0.619	Remote Similarity	NPD6650	Approved
0.619	Remote Similarity	NPD4687	Approved
0.619	Remote Similarity	NPD6649	Approved
0.6186	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD7614	Phase 1
0.6186	Remote Similarity	NPD5222	Approved
0.6186	Remote Similarity	NPD5221	Approved
0.6173	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.617	Remote Similarity	NPD5785	Approved
0.6163	Remote Similarity	NPD6932	Approved
0.6163	Remote Similarity	NPD5776	Phase 2
0.6163	Remote Similarity	NPD6925	Approved
0.6154	Remote Similarity	NPD1694	Approved
0.6154	Remote Similarity	NPD6373	Approved
0.6154	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD5363	Approved
0.6154	Remote Similarity	NPD6372	Approved
0.6129	Remote Similarity	NPD5208	Approved
0.6122	Remote Similarity	NPD5173	Approved
0.6118	Remote Similarity	NPD8264	Approved
0.6117	Remote Similarity	NPD5697	Approved
0.6111	Remote Similarity	NPD4788	Approved
0.6105	Remote Similarity	NPD8034	Phase 2
0.6105	Remote Similarity	NPD8035	Phase 2
0.6105	Remote Similarity	NPD6411	Approved
0.6092	Remote Similarity	NPD7145	Approved
0.6092	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6092	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD5280	Approved
0.6087	Remote Similarity	NPD4694	Approved
0.6082	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6076	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.6064	Remote Similarity	NPD6080	Approved
0.6064	Remote Similarity	NPD6904	Approved
0.6064	Remote Similarity	NPD6673	Approved
0.6058	Remote Similarity	NPD6881	Approved
0.6058	Remote Similarity	NPD6899	Approved
0.6058	Remote Similarity	NPD6686	Approved
0.6058	Remote Similarity	NPD6011	Approved
0.6053	Remote Similarity	NPD287	Approved
0.6023	Remote Similarity	NPD7645	Phase 2
0.6023	Remote Similarity	NPD6929	Approved
0.6023	Remote Similarity	NPD6683	Phase 2
0.6019	Remote Similarity	NPD5739	Approved
0.6019	Remote Similarity	NPD6675	Approved
0.6019	Remote Similarity	NPD7128	Approved
0.6019	Remote Similarity	NPD6402	Approved
0.6	Remote Similarity	NPD5207	Approved
0.6	Remote Similarity	NPD6404	Discontinued
0.6	Remote Similarity	NPD5286	Approved
0.6	Remote Similarity	NPD4696	Approved
0.6	Remote Similarity	NPD4784	Approved
0.6	Remote Similarity	NPD6014	Approved
0.6	Remote Similarity	NPD4785	Approved
0.6	Remote Similarity	NPD6013	Approved
0.6	Remote Similarity	NPD5285	Approved
0.6	Remote Similarity	NPD6012	Approved
0.5979	Remote Similarity	NPD6001	Approved
0.5978	Remote Similarity	NPD1696	Phase 3
0.5962	Remote Similarity	NPD5701	Approved
0.596	Remote Similarity	NPD4755	Approved
0.5955	Remote Similarity	NPD6931	Approved
0.5955	Remote Similarity	NPD7514	Phase 3
0.5955	Remote Similarity	NPD7509	Discontinued
0.5955	Remote Similarity	NPD7525	Registered
0.5955	Remote Similarity	NPD6930	Phase 2
0.5955	Remote Similarity	NPD7332	Phase 2
0.5952	Remote Similarity	NPD4243	Approved
0.5943	Remote Similarity	NPD7102	Approved
0.5943	Remote Similarity	NPD7290	Approved
0.5943	Remote Similarity	NPD6883	Approved
0.5941	Remote Similarity	NPD5223	Approved
0.5938	Remote Similarity	NPD5693	Phase 1
0.593	Remote Similarity	NPD8039	Approved
0.5926	Remote Similarity	NPD7331	Phase 2
0.5918	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.5914	Remote Similarity	NPD6098	Approved
0.5909	Remote Similarity	NPD7115	Discovery
0.5905	Remote Similarity	NPD7320	Approved
0.59	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5895	Remote Similarity	NPD6101	Approved
0.5895	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5889	Remote Similarity	NPD6902	Approved
0.5889	Remote Similarity	NPD6898	Phase 1
0.5889	Remote Similarity	NPD5369	Approved
0.5889	Remote Similarity	NPD8028	Phase 2
0.5888	Remote Similarity	NPD6617	Approved
0.5888	Remote Similarity	NPD8130	Phase 1
0.5888	Remote Similarity	NPD6847	Approved
0.5888	Remote Similarity	NPD6869	Approved
0.5882	Remote Similarity	NPD5211	Phase 2
0.5882	Remote Similarity	NPD5225	Approved
0.5882	Remote Similarity	NPD5226	Approved
0.5882	Remote Similarity	NPD5224	Approved
0.5882	Remote Similarity	NPD4633	Approved
0.5865	Remote Similarity	NPD6008	Approved
0.5859	Remote Similarity	NPD7732	Phase 3
0.5842	Remote Similarity	NPD4700	Approved
0.5833	Remote Similarity	NPD8297	Approved
0.5833	Remote Similarity	NPD4096	Approved
0.5833	Remote Similarity	NPD6882	Approved
0.5833	Remote Similarity	NPD5692	Phase 3
0.5825	Remote Similarity	NPD5174	Approved
0.5825	Remote Similarity	NPD5175	Approved
0.5824	Remote Similarity	NPD5209	Approved
0.5824	Remote Similarity	NPD4270	Approved
0.5824	Remote Similarity	NPD4269	Approved
0.5802	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD4219	Approved
0.5789	Remote Similarity	NPD4518	Approved
0.578	Remote Similarity	NPD4632	Approved
0.5778	Remote Similarity	NPD4252	Approved
0.5778	Remote Similarity	NPD4821	Approved

Structure

CID75485 OpenBabel06191715412D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 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 0.0000 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 -1.7321 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 1.7321 -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 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 16 20 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 6 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11723433
ChEMBL	CHEMBL2332435
ZINC

Physicochemical Properties

Molecular Weight:	318.22
ALogP:	1.5285
MLogP:	3.33
XLogP:	6.228
# Rotatable Bonds:	9
Polar Surface Area:	54.37
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	23

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