NPASS Natural Product

Natural Product: NPC92080

Natural Product ID:	NPC92080
Common Name:	Royleanone
IUPAC Name:
Synonyms:	Royleanone
Molecular Formula:	C20H28O3
Standard InCHIKey:	KZAPVZIQILABNM-RBZFPXEDSA-N
Standard InCHI:	InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1
Canonical SMILES:	O=C1C(=C(C(C)C)C(=O)C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O
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
NPO18892	Salvinia molesta	Species	Salviniaceae	Eukaryota	Whole Plants	East Texas, USA	2009-2011	PMID[24210499]
NPO997	Peltodon longipes	Species	Lamiaceae	Eukaryota	roots	Santa Maria, South Brazil	2007-DEC	PMID[21775156]
NPO1809	Delphinium scabriflorum	Species	Ranunculaceae	Eukaryota				UNPD*
NPO1397	Cylindrocarpon lucidum	Species	Nectriaceae	Eukaryota				UNPD*
NPO9555	Aplysilla tango	Species	Darwinellidae	Eukaryota				UNPD*
NPO7646	Edgeworthia chrysantha	Species	Thymelaeaceae	Eukaryota				UNPD*
NPO2267	Liatris tenuifolia	Species	Asteraceae	Eukaryota				UNPD*
NPO8215	Crepis zacintha	Species	Asteraceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
GI50	6
IC50	9

Activity Type	# Activity
Cell Line	10
Organism	2
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	32500	nM	21775156
NPT2	Others	Unspecified		IC50	>	80000	nM	21775156
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	30000	nM	23865778
NPT466	Cell Line	U-937	Homo sapiens	IC50	>	30000	nM	23865778
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	30000	nM	23865778
NPT793	Cell Line	MOLT-3	Homo sapiens	IC50	=	13600	nM	23865778
NPT926	Cell Line	SK-MEL-1	Homo sapiens	IC50	>	30000	nM	23865778
NPT171	Cell Line	MRC5	Homo sapiens	GI50	=	45700	nM	24210499
NPT2	Others	Unspecified		GI50	=	51040	nM	24210499
NPT2	Others	Unspecified		GI50	=	52550	nM	24210499
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	36330	nM	24210499
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	27070	nM	24210499
NPT81	Cell Line	A549	Homo sapiens	GI50	=	30140	nM	24210499
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	>	10	ug/ml	26905523
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	>	10	ug/ml	26905523

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 NPC92080 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	106
0.1-0.2	901
0.2-0.3	3903
0.3-0.4	10806
0.4-0.5	7183
0.5-0.6	4739
0.6-0.7	2441
0.7-0.8	726
0.8-0.85	60
0.85-0.9	17
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9722	High Similarity	NPC30321
0.9459	High Similarity	NPC108955
0.9333	High Similarity	NPC55869
0.9189	High Similarity	NPC476808
0.9079	High Similarity	NPC225515
0.9067	High Similarity	NPC192329
0.9041	High Similarity	NPC175079
0.8947	High Similarity	NPC18955
0.8861	High Similarity	NPC263997
0.8861	High Similarity	NPC132228
0.8861	High Similarity	NPC8518
0.8846	High Similarity	NPC105803
0.8846	High Similarity	NPC53733
0.8816	High Similarity	NPC27817
0.8718	High Similarity	NPC103486
0.8684	High Similarity	NPC189485
0.8667	High Similarity	NPC1254
0.8642	High Similarity	NPC272039
0.8642	High Similarity	NPC220930
0.8625	High Similarity	NPC241512
0.8625	High Similarity	NPC474680
0.8625	High Similarity	NPC6185
0.859	High Similarity	NPC474085
0.8537	High Similarity	NPC307298
0.8462	Intermediate Similarity	NPC2482
0.8434	Intermediate Similarity	NPC112454
0.8434	Intermediate Similarity	NPC68148
0.8434	Intermediate Similarity	NPC65615
0.8421	Intermediate Similarity	NPC110725
0.8395	Intermediate Similarity	NPC33663
0.8354	Intermediate Similarity	NPC121984
0.8333	Intermediate Similarity	NPC113393
0.8333	Intermediate Similarity	NPC475681
0.8312	Intermediate Similarity	NPC165711
0.8293	Intermediate Similarity	NPC94666
0.8272	Intermediate Similarity	NPC144258
0.8272	Intermediate Similarity	NPC237712
0.8235	Intermediate Similarity	NPC174167
0.8235	Intermediate Similarity	NPC470036
0.8228	Intermediate Similarity	NPC287063
0.8228	Intermediate Similarity	NPC476809
0.8228	Intermediate Similarity	NPC26139
0.8214	Intermediate Similarity	NPC474918
0.8205	Intermediate Similarity	NPC23778
0.8205	Intermediate Similarity	NPC74410
0.8205	Intermediate Similarity	NPC275494
0.8205	Intermediate Similarity	NPC471409
0.8182	Intermediate Similarity	NPC470525
0.8182	Intermediate Similarity	NPC180886
0.8171	Intermediate Similarity	NPC469993
0.8171	Intermediate Similarity	NPC133652
0.8158	Intermediate Similarity	NPC470299
0.8148	Intermediate Similarity	NPC470015
0.8148	Intermediate Similarity	NPC168188
0.814	Intermediate Similarity	NPC211230
0.814	Intermediate Similarity	NPC271652
0.814	Intermediate Similarity	NPC263780
0.8133	Intermediate Similarity	NPC144627
0.8125	Intermediate Similarity	NPC471898
0.8125	Intermediate Similarity	NPC475863
0.8125	Intermediate Similarity	NPC472684
0.8125	Intermediate Similarity	NPC278459
0.8125	Intermediate Similarity	NPC99308
0.8125	Intermediate Similarity	NPC116797
0.8125	Intermediate Similarity	NPC470034
0.8125	Intermediate Similarity	NPC44963
0.8118	Intermediate Similarity	NPC474209
0.8118	Intermediate Similarity	NPC475823
0.8101	Intermediate Similarity	NPC472490
0.8095	Intermediate Similarity	NPC58271
0.8095	Intermediate Similarity	NPC230387
0.8077	Intermediate Similarity	NPC266193
0.8077	Intermediate Similarity	NPC476811
0.8077	Intermediate Similarity	NPC257666
0.8072	Intermediate Similarity	NPC327115
0.8072	Intermediate Similarity	NPC229717
0.8049	Intermediate Similarity	NPC473246
0.8046	Intermediate Similarity	NPC23170
0.8046	Intermediate Similarity	NPC474882
0.8046	Intermediate Similarity	NPC474328
0.8025	Intermediate Similarity	NPC193347
0.8025	Intermediate Similarity	NPC260956
0.8023	Intermediate Similarity	NPC99380
0.8	Intermediate Similarity	NPC469637
0.7955	Intermediate Similarity	NPC777
0.7955	Intermediate Similarity	NPC147232
0.7952	Intermediate Similarity	NPC90287
0.7952	Intermediate Similarity	NPC474537
0.7952	Intermediate Similarity	NPC123319
0.7952	Intermediate Similarity	NPC473038
0.7952	Intermediate Similarity	NPC311702
0.7952	Intermediate Similarity	NPC32037
0.7952	Intermediate Similarity	NPC469948
0.7952	Intermediate Similarity	NPC94531
0.7949	Intermediate Similarity	NPC309399
0.7949	Intermediate Similarity	NPC263582
0.7949	Intermediate Similarity	NPC69143
0.7927	Intermediate Similarity	NPC49019
0.7927	Intermediate Similarity	NPC258985
0.7927	Intermediate Similarity	NPC309309
0.7927	Intermediate Similarity	NPC472492
0.7927	Intermediate Similarity	NPC291999
0.7907	Intermediate Similarity	NPC129913
0.7907	Intermediate Similarity	NPC252737
0.7901	Intermediate Similarity	NPC38350
0.7901	Intermediate Similarity	NPC477372
0.7901	Intermediate Similarity	NPC201912
0.7901	Intermediate Similarity	NPC473217
0.7901	Intermediate Similarity	NPC150506
0.7901	Intermediate Similarity	NPC189237
0.7895	Intermediate Similarity	NPC84790
0.7882	Intermediate Similarity	NPC185059
0.7882	Intermediate Similarity	NPC475001
0.7882	Intermediate Similarity	NPC53454
0.7882	Intermediate Similarity	NPC471722
0.7875	Intermediate Similarity	NPC474113
0.7865	Intermediate Similarity	NPC272411
0.7857	Intermediate Similarity	NPC20688
0.7857	Intermediate Similarity	NPC31564
0.7857	Intermediate Similarity	NPC474778
0.7857	Intermediate Similarity	NPC474733
0.7857	Intermediate Similarity	NPC145879
0.7857	Intermediate Similarity	NPC222613
0.7857	Intermediate Similarity	NPC475022
0.7857	Intermediate Similarity	NPC72133
0.7857	Intermediate Similarity	NPC474732
0.7857	Intermediate Similarity	NPC472974
0.7857	Intermediate Similarity	NPC472488
0.7857	Intermediate Similarity	NPC118648
0.7857	Intermediate Similarity	NPC51014
0.7848	Intermediate Similarity	NPC472300
0.7848	Intermediate Similarity	NPC197659
0.7848	Intermediate Similarity	NPC97377
0.7841	Intermediate Similarity	NPC160413
0.7831	Intermediate Similarity	NPC209882
0.7831	Intermediate Similarity	NPC329043
0.7831	Intermediate Similarity	NPC58841
0.7831	Intermediate Similarity	NPC85774
0.7831	Intermediate Similarity	NPC161423
0.7831	Intermediate Similarity	NPC227064
0.7831	Intermediate Similarity	NPC321187
0.7831	Intermediate Similarity	NPC214043
0.7831	Intermediate Similarity	NPC53385
0.7831	Intermediate Similarity	NPC96095
0.7821	Intermediate Similarity	NPC279666
0.7821	Intermediate Similarity	NPC192540
0.7816	Intermediate Similarity	NPC248913
0.7816	Intermediate Similarity	NPC26865
0.7805	Intermediate Similarity	NPC48362
0.7805	Intermediate Similarity	NPC302661
0.7805	Intermediate Similarity	NPC69101
0.7805	Intermediate Similarity	NPC310989
0.7805	Intermediate Similarity	NPC238991
0.7805	Intermediate Similarity	NPC151519
0.7805	Intermediate Similarity	NPC320514
0.7805	Intermediate Similarity	NPC469325
0.7805	Intermediate Similarity	NPC251779
0.7805	Intermediate Similarity	NPC73882
0.7792	Intermediate Similarity	NPC247586
0.7791	Intermediate Similarity	NPC326627
0.7791	Intermediate Similarity	NPC310010
0.7778	Intermediate Similarity	NPC472478
0.7765	Intermediate Similarity	NPC136548
0.7765	Intermediate Similarity	NPC475740
0.7765	Intermediate Similarity	NPC470523
0.7765	Intermediate Similarity	NPC58063
0.7765	Intermediate Similarity	NPC99909
0.7763	Intermediate Similarity	NPC163020
0.7763	Intermediate Similarity	NPC173321
0.775	Intermediate Similarity	NPC207772
0.775	Intermediate Similarity	NPC178852
0.775	Intermediate Similarity	NPC469996
0.775	Intermediate Similarity	NPC62336
0.7738	Intermediate Similarity	NPC33881
0.7738	Intermediate Similarity	NPC197823
0.7738	Intermediate Similarity	NPC15838
0.7738	Intermediate Similarity	NPC29447
0.7738	Intermediate Similarity	NPC132629
0.7733	Intermediate Similarity	NPC188292
0.7733	Intermediate Similarity	NPC260474
0.7722	Intermediate Similarity	NPC26504
0.7722	Intermediate Similarity	NPC186554
0.7722	Intermediate Similarity	NPC472305
0.7722	Intermediate Similarity	NPC76966
0.7722	Intermediate Similarity	NPC89294
0.7711	Intermediate Similarity	NPC8091
0.7711	Intermediate Similarity	NPC69279
0.7711	Intermediate Similarity	NPC83569
0.7711	Intermediate Similarity	NPC102197
0.7703	Intermediate Similarity	NPC103734
0.7692	Intermediate Similarity	NPC183503
0.7692	Intermediate Similarity	NPC251970
0.7692	Intermediate Similarity	NPC301065
0.7692	Intermediate Similarity	NPC241854
0.7692	Intermediate Similarity	NPC161923
0.7692	Intermediate Similarity	NPC283908
0.7692	Intermediate Similarity	NPC476046
0.7692	Intermediate Similarity	NPC103958
0.7683	Intermediate Similarity	NPC162632
0.7683	Intermediate Similarity	NPC267691

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC92080 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	1561
0.2-0.3	3965
0.3-0.4	2415
0.4-0.5	659
0.5-0.6	204
0.6-0.7	136
0.7-0.8	75
0.8-0.85	9
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9189	High Similarity	NPD3617	Approved
0.8947	High Similarity	NPD4695	Discontinued
0.8434	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD5690	Phase 2
0.8293	Intermediate Similarity	NPD5280	Approved
0.8293	Intermediate Similarity	NPD4694	Approved
0.8272	Intermediate Similarity	NPD4197	Approved
0.8171	Intermediate Similarity	NPD5329	Approved
0.8072	Intermediate Similarity	NPD5279	Phase 3
0.8025	Intermediate Similarity	NPD4221	Approved
0.8025	Intermediate Similarity	NPD4223	Phase 3
0.7901	Intermediate Similarity	NPD4139	Approved
0.7901	Intermediate Similarity	NPD4692	Approved
0.7831	Intermediate Similarity	NPD3666	Approved
0.7831	Intermediate Similarity	NPD3133	Approved
0.7831	Intermediate Similarity	NPD3665	Phase 1
0.7805	Intermediate Similarity	NPD3667	Approved
0.7791	Intermediate Similarity	NPD4753	Phase 2
0.7727	Intermediate Similarity	NPD5133	Approved
0.7647	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD4689	Approved
0.7647	Intermediate Similarity	NPD4688	Approved
0.7647	Intermediate Similarity	NPD4519	Discontinued
0.7647	Intermediate Similarity	NPD3618	Phase 1
0.7647	Intermediate Similarity	NPD4623	Approved
0.7647	Intermediate Similarity	NPD5205	Approved
0.7647	Intermediate Similarity	NPD4138	Approved
0.7647	Intermediate Similarity	NPD4693	Phase 3
0.7647	Intermediate Similarity	NPD4690	Approved
0.7619	Intermediate Similarity	NPD4786	Approved
0.7568	Intermediate Similarity	NPD7341	Phase 2
0.7556	Intermediate Similarity	NPD5695	Phase 3
0.7416	Intermediate Similarity	NPD5284	Approved
0.7416	Intermediate Similarity	NPD5281	Approved
0.7403	Intermediate Similarity	NPD4137	Phase 3
0.7386	Intermediate Similarity	NPD5328	Approved
0.7363	Intermediate Similarity	NPD4629	Approved
0.7363	Intermediate Similarity	NPD5210	Approved
0.7308	Intermediate Similarity	NPD4691	Approved
0.7308	Intermediate Similarity	NPD4747	Approved
0.7303	Intermediate Similarity	NPD5692	Phase 3
0.7303	Intermediate Similarity	NPD4096	Approved
0.7297	Intermediate Similarity	NPD2664	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD4697	Phase 3
0.7283	Intermediate Similarity	NPD5221	Approved
0.7283	Intermediate Similarity	NPD5222	Approved
0.7273	Intermediate Similarity	NPD6672	Approved
0.7273	Intermediate Similarity	NPD4518	Approved
0.7273	Intermediate Similarity	NPD5737	Approved
0.725	Intermediate Similarity	NPD5733	Approved
0.725	Intermediate Similarity	NPD4687	Approved
0.7229	Intermediate Similarity	NPD4195	Approved
0.7222	Intermediate Similarity	NPD5694	Approved
0.7222	Intermediate Similarity	NPD6079	Approved
0.7222	Intermediate Similarity	NPD6050	Approved
0.7222	Intermediate Similarity	NPD7515	Phase 2
0.7215	Intermediate Similarity	NPD5276	Approved
0.7209	Intermediate Similarity	NPD3668	Phase 3
0.7204	Intermediate Similarity	NPD4755	Approved
0.7204	Intermediate Similarity	NPD6084	Phase 2
0.7204	Intermediate Similarity	NPD5173	Approved
0.7204	Intermediate Similarity	NPD6083	Phase 2
0.7191	Intermediate Similarity	NPD6904	Approved
0.7191	Intermediate Similarity	NPD6080	Approved
0.7191	Intermediate Similarity	NPD6673	Approved
0.7143	Intermediate Similarity	NPD4202	Approved
0.7128	Intermediate Similarity	NPD5696	Approved
0.7097	Intermediate Similarity	NPD7614	Phase 1
0.7093	Intermediate Similarity	NPD4788	Approved
0.7065	Intermediate Similarity	NPD7748	Approved
0.7053	Intermediate Similarity	NPD4696	Approved
0.7053	Intermediate Similarity	NPD5285	Approved
0.7053	Intermediate Similarity	NPD4700	Approved
0.7053	Intermediate Similarity	NPD5286	Approved
0.7045	Intermediate Similarity	NPD7146	Approved
0.7045	Intermediate Similarity	NPD7521	Approved
0.7045	Intermediate Similarity	NPD7334	Approved
0.7045	Intermediate Similarity	NPD5330	Approved
0.7045	Intermediate Similarity	NPD6098	Approved
0.7045	Intermediate Similarity	NPD6409	Approved
0.7045	Intermediate Similarity	NPD6684	Approved
0.7037	Intermediate Similarity	NPD4058	Approved
0.7033	Intermediate Similarity	NPD5693	Phase 1
0.7013	Intermediate Similarity	NPD7331	Phase 2
0.7013	Intermediate Similarity	NPD3704	Approved
0.6989	Remote Similarity	NPD5654	Approved
0.6979	Remote Similarity	NPD5223	Approved
0.6966	Remote Similarity	NPD3573	Approved
0.6957	Remote Similarity	NPD6399	Phase 3
0.6941	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5207	Approved
0.6907	Remote Similarity	NPD5225	Approved
0.6907	Remote Similarity	NPD5224	Approved
0.6907	Remote Similarity	NPD5091	Approved
0.6907	Remote Similarity	NPD5226	Approved
0.6907	Remote Similarity	NPD4633	Approved
0.6907	Remote Similarity	NPD5211	Phase 2
0.6889	Remote Similarity	NPD6903	Approved
0.6889	Remote Similarity	NPD5208	Approved
0.6889	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4789	Approved
0.6842	Remote Similarity	NPD5959	Approved
0.6842	Remote Similarity	NPD7902	Approved
0.6837	Remote Similarity	NPD5175	Approved
0.6837	Remote Similarity	NPD5174	Approved
0.6837	Remote Similarity	NPD4754	Approved
0.6835	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD4224	Phase 2
0.6768	Remote Similarity	NPD5141	Approved
0.6742	Remote Similarity	NPD1696	Phase 3
0.67	Remote Similarity	NPD4767	Approved
0.67	Remote Similarity	NPD5739	Approved
0.67	Remote Similarity	NPD4768	Approved
0.67	Remote Similarity	NPD6402	Approved
0.67	Remote Similarity	NPD7128	Approved
0.67	Remote Similarity	NPD6675	Approved
0.6667	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8028	Phase 2
0.6667	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD5701	Approved
0.6634	Remote Similarity	NPD5697	Approved
0.6627	Remote Similarity	NPD4784	Approved
0.6627	Remote Similarity	NPD4785	Approved
0.6625	Remote Similarity	NPD5360	Phase 3
0.6625	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD4243	Approved
0.6569	Remote Similarity	NPD6011	Approved
0.6569	Remote Similarity	NPD6881	Approved
0.6569	Remote Similarity	NPD5168	Approved
0.6569	Remote Similarity	NPD7320	Approved
0.6569	Remote Similarity	NPD4729	Approved
0.6569	Remote Similarity	NPD4730	Approved
0.6569	Remote Similarity	NPD5128	Approved
0.6569	Remote Similarity	NPD6899	Approved
0.6562	Remote Similarity	NPD7732	Phase 3
0.6552	Remote Similarity	NPD4748	Discontinued
0.6548	Remote Similarity	NPD6942	Approved
0.6548	Remote Similarity	NPD7339	Approved
0.6543	Remote Similarity	NPD3698	Phase 2
0.6543	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD287	Approved
0.6531	Remote Similarity	NPD6404	Discontinued
0.6526	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD6001	Approved
0.6526	Remote Similarity	NPD7900	Approved
0.6526	Remote Similarity	NPD5282	Discontinued
0.6517	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD6013	Approved
0.6505	Remote Similarity	NPD6372	Approved
0.6505	Remote Similarity	NPD6014	Approved
0.6505	Remote Similarity	NPD6012	Approved
0.6505	Remote Similarity	NPD6373	Approved
0.6489	Remote Similarity	NPD6411	Approved
0.6463	Remote Similarity	NPD4245	Approved
0.6463	Remote Similarity	NPD4244	Approved
0.6458	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD5135	Approved
0.6442	Remote Similarity	NPD7290	Approved
0.6442	Remote Similarity	NPD5251	Approved
0.6442	Remote Similarity	NPD4634	Approved
0.6442	Remote Similarity	NPD5249	Phase 3
0.6442	Remote Similarity	NPD5250	Approved
0.6442	Remote Similarity	NPD5247	Approved
0.6442	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD5169	Approved
0.6442	Remote Similarity	NPD6883	Approved
0.6442	Remote Similarity	NPD5248	Approved
0.6442	Remote Similarity	NPD7102	Approved
0.6404	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD4758	Discontinued
0.6386	Remote Similarity	NPD6081	Approved
0.6386	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6381	Remote Similarity	NPD5215	Approved
0.6381	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6381	Remote Similarity	NPD6869	Approved
0.6381	Remote Similarity	NPD6650	Approved
0.6381	Remote Similarity	NPD8130	Phase 1
0.6381	Remote Similarity	NPD5216	Approved
0.6381	Remote Similarity	NPD5127	Approved
0.6381	Remote Similarity	NPD6617	Approved
0.6381	Remote Similarity	NPD5217	Approved
0.6381	Remote Similarity	NPD6649	Approved
0.6381	Remote Similarity	NPD6847	Approved
0.6375	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD1694	Approved
0.6353	Remote Similarity	NPD4190	Phase 3
0.6353	Remote Similarity	NPD5275	Approved
0.6321	Remote Similarity	NPD6882	Approved
0.6321	Remote Similarity	NPD8297	Approved
0.6311	Remote Similarity	NPD6412	Phase 2
0.6277	Remote Similarity	NPD6101	Approved
0.6277	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD4632	Approved
0.625	Remote Similarity	NPD7645	Phase 2
0.6207	Remote Similarity	NPD4756	Discovery

Structure

CID92080 OpenBabel06191715432D 23 25 0 0 1 0 0 0 0 0999 V2000 -1.7321 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 4.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 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 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.5981 0.5000 0.0000 C 0 0 1 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 -0.0000 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 1.7321 -0.0000 0.0000 C 0 0 2 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 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 20 1 1 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 20 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1813341
ZINC

Physicochemical Properties

Molecular Weight:	316.20
ALogP:	1.0413
MLogP:	3.33
XLogP:	5.555
# Rotatable Bonds:	7
Polar Surface Area:	54.37
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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