NPASS Natural Product

Natural Product: NPC295799

Natural Product ID:	NPC295799
Common Name:	Neobritannilactone A
IUPAC Name:	[(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
Synonyms:
Molecular Formula:	C17H26O5
Standard InCHIKey:	URCJMQGGAZJGGL-MRJZCNKMSA-N
Standard InCHI:	InChI=1S/C17H26O5/c1-10(6-5-7-21-12(3)18)14-8-13-11(2)16(19)22-15(13)9-17(14,4)20/h8,10-11,13,15,20H,5-7,9H2,1-4H3/t10-,11-,13+,15+,17+/m0/s1
Canonical SMILES:	CC(=O)OCCC[C@@H](C1=C[C@H]2[C@@H](C[C@@]1(C)O)OC(=O)[C@H]2C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	flowers			PMID[16643020]
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota				TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	4
Others	20

Activity Type	# Activity
Cell Line	24

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT407	Cell Line	COLO 205	Homo sapiens	IC50	=	97900	nM	16643020
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	100000	nM	16643020
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	85800	nM	16643020
NPT196	Cell Line	AGS	Homo sapiens	IC50	>	100000	nM	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	4.08	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	6.51	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	4.28	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	5.44	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	25.5	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	3.94	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	4.24	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	5.17	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	4.09	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	7.73	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	6.68	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	6.31	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	6.19	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	6.63	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	16.31	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	9.23	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	9.83	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	10.57	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	9.41	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	9.81	%	16643020

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 NPC295799 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	95
0.1-0.2	597
0.2-0.3	2454
0.3-0.4	5273
0.4-0.5	11174
0.5-0.6	4595
0.6-0.7	4984
0.7-0.8	1676
0.8-0.85	39
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8506	High Similarity	NPC206001
0.8506	High Similarity	NPC218927
0.8471	Intermediate Similarity	NPC52628
0.8452	Intermediate Similarity	NPC470948
0.8434	Intermediate Similarity	NPC470241
0.8391	Intermediate Similarity	NPC477302
0.8391	Intermediate Similarity	NPC136879
0.8333	Intermediate Similarity	NPC89555
0.8256	Intermediate Similarity	NPC255307
0.8214	Intermediate Similarity	NPC52861
0.8193	Intermediate Similarity	NPC89128
0.8161	Intermediate Similarity	NPC202394
0.8161	Intermediate Similarity	NPC305475
0.8161	Intermediate Similarity	NPC6979
0.8161	Intermediate Similarity	NPC473226
0.8161	Intermediate Similarity	NPC475461
0.814	Intermediate Similarity	NPC114979
0.814	Intermediate Similarity	NPC191476
0.814	Intermediate Similarity	NPC159635
0.814	Intermediate Similarity	NPC476804
0.8118	Intermediate Similarity	NPC474252
0.8111	Intermediate Similarity	NPC252433
0.8072	Intermediate Similarity	NPC267231
0.8072	Intermediate Similarity	NPC108816
0.8072	Intermediate Similarity	NPC35574
0.8072	Intermediate Similarity	NPC93763
0.8068	Intermediate Similarity	NPC312561
0.8046	Intermediate Similarity	NPC476602
0.8046	Intermediate Similarity	NPC165162
0.8043	Intermediate Similarity	NPC134067
0.8043	Intermediate Similarity	NPC183012
0.8025	Intermediate Similarity	NPC472966
0.8023	Intermediate Similarity	NPC131669
0.8023	Intermediate Similarity	NPC473390
0.8023	Intermediate Similarity	NPC250315
0.8	Intermediate Similarity	NPC325031
0.8	Intermediate Similarity	NPC232426
0.8	Intermediate Similarity	NPC15059
0.8	Intermediate Similarity	NPC469368
0.8	Intermediate Similarity	NPC281942
0.8	Intermediate Similarity	NPC141810
0.7978	Intermediate Similarity	NPC477128
0.7975	Intermediate Similarity	NPC199557
0.7955	Intermediate Similarity	NPC250981
0.7955	Intermediate Similarity	NPC476982
0.7955	Intermediate Similarity	NPC329692
0.7955	Intermediate Similarity	NPC116575
0.7955	Intermediate Similarity	NPC476104
0.7952	Intermediate Similarity	NPC187568
0.7952	Intermediate Similarity	NPC116177
0.7952	Intermediate Similarity	NPC320630
0.7952	Intermediate Similarity	NPC107668
0.7952	Intermediate Similarity	NPC41780
0.7952	Intermediate Similarity	NPC7563
0.7931	Intermediate Similarity	NPC141193
0.7931	Intermediate Similarity	NPC96259
0.7917	Intermediate Similarity	NPC183571
0.7912	Intermediate Similarity	NPC261607
0.7912	Intermediate Similarity	NPC49420
0.7912	Intermediate Similarity	NPC186363
0.7912	Intermediate Similarity	NPC141831
0.7912	Intermediate Similarity	NPC300312
0.7912	Intermediate Similarity	NPC111114
0.7912	Intermediate Similarity	NPC233345
0.7912	Intermediate Similarity	NPC72845
0.7907	Intermediate Similarity	NPC229825
0.7875	Intermediate Similarity	NPC472955
0.7872	Intermediate Similarity	NPC254496
0.7872	Intermediate Similarity	NPC474343
0.7865	Intermediate Similarity	NPC167877
0.7865	Intermediate Similarity	NPC171722
0.7865	Intermediate Similarity	NPC160138
0.7865	Intermediate Similarity	NPC237540
0.7849	Intermediate Similarity	NPC304886
0.7849	Intermediate Similarity	NPC53565
0.7841	Intermediate Similarity	NPC125290
0.7841	Intermediate Similarity	NPC329738
0.7841	Intermediate Similarity	NPC471344
0.7841	Intermediate Similarity	NPC474369
0.7835	Intermediate Similarity	NPC474165
0.7835	Intermediate Similarity	NPC69171
0.7831	Intermediate Similarity	NPC61863
0.7826	Intermediate Similarity	NPC228451
0.7826	Intermediate Similarity	NPC475838
0.7826	Intermediate Similarity	NPC125674
0.7826	Intermediate Similarity	NPC475912
0.7826	Intermediate Similarity	NPC139692
0.7816	Intermediate Similarity	NPC40746
0.7816	Intermediate Similarity	NPC169575
0.7812	Intermediate Similarity	NPC115862
0.7812	Intermediate Similarity	NPC235142
0.7812	Intermediate Similarity	NPC81530
0.7802	Intermediate Similarity	NPC475855
0.7802	Intermediate Similarity	NPC232202
0.7802	Intermediate Similarity	NPC214844
0.7802	Intermediate Similarity	NPC153853
0.7802	Intermediate Similarity	NPC179394
0.7802	Intermediate Similarity	NPC144133
0.7791	Intermediate Similarity	NPC281949
0.7791	Intermediate Similarity	NPC327002
0.7791	Intermediate Similarity	NPC473420
0.7791	Intermediate Similarity	NPC24417
0.7791	Intermediate Similarity	NPC25684
0.7791	Intermediate Similarity	NPC301477
0.7789	Intermediate Similarity	NPC216478
0.7789	Intermediate Similarity	NPC478056
0.7778	Intermediate Similarity	NPC476805
0.7778	Intermediate Similarity	NPC104560
0.7778	Intermediate Similarity	NPC476803
0.7778	Intermediate Similarity	NPC277771
0.7778	Intermediate Similarity	NPC301666
0.7766	Intermediate Similarity	NPC134072
0.7766	Intermediate Similarity	NPC242848
0.7766	Intermediate Similarity	NPC202833
0.7766	Intermediate Similarity	NPC116457
0.7766	Intermediate Similarity	NPC234993
0.7765	Intermediate Similarity	NPC617
0.7765	Intermediate Similarity	NPC470244
0.7765	Intermediate Similarity	NPC470239
0.7765	Intermediate Similarity	NPC475210
0.7755	Intermediate Similarity	NPC258532
0.7755	Intermediate Similarity	NPC146731
0.7753	Intermediate Similarity	NPC73038
0.7753	Intermediate Similarity	NPC82979
0.7753	Intermediate Similarity	NPC322159
0.7753	Intermediate Similarity	NPC150755
0.7742	Intermediate Similarity	NPC198853
0.7742	Intermediate Similarity	NPC474247
0.7742	Intermediate Similarity	NPC53685
0.7742	Intermediate Similarity	NPC250075
0.7742	Intermediate Similarity	NPC474338
0.7742	Intermediate Similarity	NPC323008
0.7742	Intermediate Similarity	NPC262133
0.7742	Intermediate Similarity	NPC57117
0.7742	Intermediate Similarity	NPC470010
0.7742	Intermediate Similarity	NPC167219
0.7742	Intermediate Similarity	NPC477131
0.7742	Intermediate Similarity	NPC470013
0.7738	Intermediate Similarity	NPC470240
0.7738	Intermediate Similarity	NPC283619
0.7738	Intermediate Similarity	NPC476794
0.7738	Intermediate Similarity	NPC40049
0.7732	Intermediate Similarity	NPC58329
0.7732	Intermediate Similarity	NPC136289
0.7732	Intermediate Similarity	NPC476081
0.7727	Intermediate Similarity	NPC31086
0.7727	Intermediate Similarity	NPC139566
0.7727	Intermediate Similarity	NPC165287
0.7727	Intermediate Similarity	NPC472957
0.7727	Intermediate Similarity	NPC158756
0.7727	Intermediate Similarity	NPC156485
0.7727	Intermediate Similarity	NPC472958
0.7717	Intermediate Similarity	NPC133698
0.7717	Intermediate Similarity	NPC475972
0.7717	Intermediate Similarity	NPC26888
0.7711	Intermediate Similarity	NPC60718
0.7711	Intermediate Similarity	NPC324762
0.7711	Intermediate Similarity	NPC199445
0.7708	Intermediate Similarity	NPC474012
0.7708	Intermediate Similarity	NPC476299
0.7701	Intermediate Similarity	NPC178676
0.7692	Intermediate Similarity	NPC194642
0.7692	Intermediate Similarity	NPC50488
0.7692	Intermediate Similarity	NPC118011
0.7692	Intermediate Similarity	NPC473564
0.7692	Intermediate Similarity	NPC474396
0.7692	Intermediate Similarity	NPC36668
0.7692	Intermediate Similarity	NPC212598
0.7692	Intermediate Similarity	NPC168131
0.7692	Intermediate Similarity	NPC295312
0.7684	Intermediate Similarity	NPC170131
0.7684	Intermediate Similarity	NPC285513
0.7684	Intermediate Similarity	NPC53844
0.7684	Intermediate Similarity	NPC475894
0.7677	Intermediate Similarity	NPC477125
0.7677	Intermediate Similarity	NPC472645
0.7674	Intermediate Similarity	NPC195424
0.7674	Intermediate Similarity	NPC271104
0.7674	Intermediate Similarity	NPC103634
0.7667	Intermediate Similarity	NPC128644
0.7667	Intermediate Similarity	NPC179659
0.7667	Intermediate Similarity	NPC166857
0.7667	Intermediate Similarity	NPC472007
0.766	Intermediate Similarity	NPC266899
0.766	Intermediate Similarity	NPC36954
0.766	Intermediate Similarity	NPC67584
0.766	Intermediate Similarity	NPC14961
0.766	Intermediate Similarity	NPC270013
0.7653	Intermediate Similarity	NPC476237
0.7653	Intermediate Similarity	NPC120321
0.7653	Intermediate Similarity	NPC478057
0.7653	Intermediate Similarity	NPC36688
0.7647	Intermediate Similarity	NPC196653
0.7647	Intermediate Similarity	NPC471465
0.7647	Intermediate Similarity	NPC121200
0.7647	Intermediate Similarity	NPC321514
0.764	Intermediate Similarity	NPC470755
0.764	Intermediate Similarity	NPC78089
0.764	Intermediate Similarity	NPC147921
0.7634	Intermediate Similarity	NPC63118

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC295799 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	104
0.1-0.2	1081
0.2-0.3	3433
0.3-0.4	2817
0.4-0.5	1073
0.5-0.6	379
0.6-0.7	229
0.7-0.8	45
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
0.7826	Intermediate Similarity	NPD5778	Approved
0.7826	Intermediate Similarity	NPD5779	Approved
0.7816	Intermediate Similarity	NPD7154	Phase 3
0.7634	Intermediate Similarity	NPD6399	Phase 3
0.7614	Intermediate Similarity	NPD5362	Discontinued
0.7604	Intermediate Similarity	NPD4225	Approved
0.75	Intermediate Similarity	NPD4269	Approved
0.75	Intermediate Similarity	NPD4270	Approved
0.75	Intermediate Similarity	NPD6101	Approved
0.75	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD4821	Approved
0.7471	Intermediate Similarity	NPD5790	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD4822	Approved
0.7471	Intermediate Similarity	NPD4820	Approved
0.7471	Intermediate Similarity	NPD4819	Approved
0.7386	Intermediate Similarity	NPD5369	Approved
0.7363	Intermediate Similarity	NPD5786	Approved
0.734	Intermediate Similarity	NPD6411	Approved
0.7273	Intermediate Similarity	NPD4252	Approved
0.7253	Intermediate Similarity	NPD5363	Approved
0.7253	Intermediate Similarity	NPD1694	Approved
0.7241	Intermediate Similarity	NPD4271	Approved
0.7241	Intermediate Similarity	NPD4268	Approved
0.7241	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7748	Approved
0.7174	Intermediate Similarity	NPD4249	Approved
0.7143	Intermediate Similarity	NPD7902	Approved
0.713	Intermediate Similarity	NPD7115	Discovery
0.7113	Intermediate Similarity	NPD5695	Phase 3
0.7113	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD6435	Approved
0.7111	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD3667	Approved
0.7097	Intermediate Similarity	NPD4250	Approved
0.7097	Intermediate Similarity	NPD4251	Approved
0.7071	Intermediate Similarity	NPD5696	Approved
0.7053	Intermediate Similarity	NPD5785	Approved
0.7053	Intermediate Similarity	NPD46	Approved
0.7053	Intermediate Similarity	NPD6698	Approved
0.7033	Intermediate Similarity	NPD5332	Approved
0.7033	Intermediate Similarity	NPD5331	Approved
0.701	Intermediate Similarity	NPD5282	Discontinued
0.7	Intermediate Similarity	NPD7640	Approved
0.7	Intermediate Similarity	NPD4790	Discontinued
0.7	Intermediate Similarity	NPD7639	Approved
0.699	Remote Similarity	NPD6402	Approved
0.699	Remote Similarity	NPD5739	Approved
0.699	Remote Similarity	NPD7128	Approved
0.699	Remote Similarity	NPD6675	Approved
0.6989	Remote Similarity	NPD3618	Phase 1
0.6979	Remote Similarity	NPD7983	Approved
0.6979	Remote Similarity	NPD7637	Suspended
0.6979	Remote Similarity	NPD7515	Phase 2
0.697	Remote Similarity	NPD6084	Phase 2
0.697	Remote Similarity	NPD6083	Phase 2
0.6957	Remote Similarity	NPD4786	Approved
0.6952	Remote Similarity	NPD6372	Approved
0.6952	Remote Similarity	NPD6373	Approved
0.6947	Remote Similarity	NPD1695	Approved
0.6923	Remote Similarity	NPD5701	Approved
0.6923	Remote Similarity	NPD5697	Approved
0.6923	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.69	Remote Similarity	NPD7638	Approved
0.6897	Remote Similarity	NPD8039	Approved
0.6889	Remote Similarity	NPD5368	Approved
0.6882	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD7839	Suspended
0.6857	Remote Similarity	NPD7320	Approved
0.6857	Remote Similarity	NPD6881	Approved
0.6857	Remote Similarity	NPD6899	Approved
0.6837	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD7900	Approved
0.6827	Remote Similarity	NPD6008	Approved
0.6822	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD6650	Approved
0.6822	Remote Similarity	NPD6649	Approved
0.6809	Remote Similarity	NPD7521	Approved
0.6809	Remote Similarity	NPD5330	Approved
0.6809	Remote Similarity	NPD7334	Approved
0.6809	Remote Similarity	NPD6684	Approved
0.6809	Remote Similarity	NPD7146	Approved
0.6809	Remote Similarity	NPD6409	Approved
0.6804	Remote Similarity	NPD8034	Phase 2
0.6804	Remote Similarity	NPD8035	Phase 2
0.6792	Remote Similarity	NPD6014	Approved
0.6792	Remote Similarity	NPD6013	Approved
0.6792	Remote Similarity	NPD6012	Approved
0.6774	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD3668	Phase 3
0.6768	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD5344	Discontinued
0.6759	Remote Similarity	NPD6053	Discontinued
0.6742	Remote Similarity	NPD4756	Discovery
0.6729	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6729	Remote Similarity	NPD7102	Approved
0.6729	Remote Similarity	NPD7290	Approved
0.6729	Remote Similarity	NPD6371	Approved
0.6729	Remote Similarity	NPD6883	Approved
0.6726	Remote Similarity	NPD8517	Approved
0.6726	Remote Similarity	NPD8515	Approved
0.6726	Remote Similarity	NPD8516	Approved
0.6726	Remote Similarity	NPD8513	Phase 3
0.6699	Remote Similarity	NPD5211	Phase 2
0.6698	Remote Similarity	NPD6011	Approved
0.6667	Remote Similarity	NPD6648	Approved
0.6667	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD368	Approved
0.6667	Remote Similarity	NPD6672	Approved
0.6667	Remote Similarity	NPD6869	Approved
0.6667	Remote Similarity	NPD6847	Approved
0.6667	Remote Similarity	NPD6695	Phase 3
0.6667	Remote Similarity	NPD5737	Approved
0.6667	Remote Similarity	NPD6903	Approved
0.6667	Remote Similarity	NPD8130	Phase 1
0.6667	Remote Similarity	NPD6617	Approved
0.6636	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD4755	Approved
0.6633	Remote Similarity	NPD5281	Approved
0.6633	Remote Similarity	NPD5284	Approved
0.6633	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD6422	Discontinued
0.6632	Remote Similarity	NPD4623	Approved
0.6632	Remote Similarity	NPD4519	Discontinued
0.6606	Remote Similarity	NPD6882	Approved
0.6606	Remote Similarity	NPD8297	Approved
0.6598	Remote Similarity	NPD5328	Approved
0.6598	Remote Similarity	NPD5370	Suspended
0.6598	Remote Similarity	NPD4753	Phase 2
0.6596	Remote Similarity	NPD3665	Phase 1
0.6596	Remote Similarity	NPD3133	Approved
0.6596	Remote Similarity	NPD3666	Approved
0.6596	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD5141	Approved
0.6566	Remote Similarity	NPD4202	Approved
0.6562	Remote Similarity	NPD3573	Approved
0.6548	Remote Similarity	NPD7331	Phase 2
0.6542	Remote Similarity	NPD6686	Approved
0.6535	Remote Similarity	NPD4697	Phase 3
0.6531	Remote Similarity	NPD5207	Approved
0.6526	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4695	Discontinued
0.6514	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD5286	Approved
0.6505	Remote Similarity	NPD4700	Approved
0.6505	Remote Similarity	NPD4696	Approved
0.6505	Remote Similarity	NPD5285	Approved
0.65	Remote Similarity	NPD6001	Approved
0.6465	Remote Similarity	NPD6079	Approved
0.6465	Remote Similarity	NPD5693	Phase 1
0.6458	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD6098	Approved
0.6458	Remote Similarity	NPD5279	Phase 3
0.6449	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD8074	Phase 3
0.6436	Remote Similarity	NPD5210	Approved
0.6436	Remote Similarity	NPD4629	Approved
0.6429	Remote Similarity	NPD7341	Phase 2
0.6429	Remote Similarity	NPD6904	Approved
0.6429	Remote Similarity	NPD6274	Approved
0.6429	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6673	Approved
0.6429	Remote Similarity	NPD6051	Approved
0.6429	Remote Similarity	NPD6080	Approved
0.6408	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD7750	Discontinued
0.6392	Remote Similarity	NPD7524	Approved
0.6383	Remote Similarity	NPD4221	Approved
0.6383	Remote Similarity	NPD4223	Phase 3
0.6381	Remote Similarity	NPD5226	Approved
0.6381	Remote Similarity	NPD7632	Discontinued
0.6381	Remote Similarity	NPD4633	Approved
0.6381	Remote Similarity	NPD5225	Approved
0.6381	Remote Similarity	NPD5224	Approved
0.6373	Remote Similarity	NPD5222	Approved
0.6373	Remote Similarity	NPD5221	Approved
0.6373	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5692	Phase 3
0.6364	Remote Similarity	NPD7838	Discovery
0.6354	Remote Similarity	NPD1696	Phase 3
0.6344	Remote Similarity	NPD6930	Phase 2
0.6344	Remote Similarity	NPD6931	Approved
0.6333	Remote Similarity	NPD8264	Approved
0.6327	Remote Similarity	NPD5208	Approved
0.6321	Remote Similarity	NPD5175	Approved
0.6321	Remote Similarity	NPD5174	Approved
0.6311	Remote Similarity	NPD5173	Approved
0.63	Remote Similarity	NPD5694	Approved
0.63	Remote Similarity	NPD6050	Approved
0.6293	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD5223	Approved
0.6264	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD7100	Approved
0.6261	Remote Similarity	NPD7101	Approved
0.625	Remote Similarity	NPD4632	Approved
0.625	Remote Similarity	NPD4197	Approved
0.6237	Remote Similarity	NPD6929	Approved
0.6237	Remote Similarity	NPD7645	Phase 2

Structure

CID295799 OpenBabel06191716102D 22 23 0 0 1 0 0 0 0 0999 V2000 -4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0132 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8793 -3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 9 17 1 0 0 0 0 10 1 1 6 0 0 0 10 14 1 0 0 0 0 11 2 1 1 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 8 1 1 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 9 1 1 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 4 1 1 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11515118
ChEMBL	CHEMBL479889
ZINC

Physicochemical Properties

Molecular Weight:	310.18
ALogP:	0.1007
MLogP:	2.78
XLogP:	1.403
# Rotatable Bonds:	11
Polar Surface Area:	72.83
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

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