NPASS Natural Product

Natural Product: NPC159635

Natural Product ID:	NPC159635
Common Name:	1,6-O,O-Diacetylbritannilactone
IUPAC Name:	[(4S)-4-[(3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
Synonyms:	1,6-O,O-Diacetylbritannilactone
Molecular Formula:	C19H26O6
Standard InCHIKey:	MVCCWTMPDBIKCJ-IMKJFWDFSA-N
Standard InCHI:	InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C(=C(C)C[C@@H]2[C@H]1C(=C)C(=O)O2)[C@H](CCCOC(=O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	flowers	PMID[16643020]
NPO29615	Inulae flos	NA	NA	NA		TCMSP*
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota		TM-MC*
NPO9124	Inula japonica	Species	Asteraceae	Eukaryota		TM-MC*

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	=	56700	nM	16643020
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	76600	nM	16643020
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	35300	nM	16643020
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	66400	nM	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	11.19	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	6.94	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	8.69	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	26.95	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	15.44	%	16643020
NPT407	Cell Line	COLO 205	Homo sapiens	Activity	=	17.82	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	11.15	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	11.5	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	13.08	%	16643020
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	20.88	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	6.14	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	8.67	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	21.13	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	27.02	%	16643020
NPT116	Cell Line	HL-60	Homo sapiens	Activity	=	22.24	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	7.49	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	5.79	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	11.29	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	10.79	%	16643020
NPT196	Cell Line	AGS	Homo sapiens	Activity	=	8.12	%	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 NPC159635 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	121
0.1-0.2	785
0.2-0.3	2862
0.3-0.4	5889
0.4-0.5	10565
0.5-0.6	5191
0.6-0.7	4407
0.7-0.8	995
0.8-0.85	63
0.85-0.9	7
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC477302
0.9398	High Similarity	NPC218927
0.9398	High Similarity	NPC206001
0.9277	High Similarity	NPC136879
0.8659	High Similarity	NPC141810
0.8659	High Similarity	NPC301477
0.8659	High Similarity	NPC25684
0.8659	High Similarity	NPC281949
0.8605	High Similarity	NPC477128
0.8539	High Similarity	NPC477129
0.8539	High Similarity	NPC477130
0.8415	Intermediate Similarity	NPC617
0.8395	Intermediate Similarity	NPC97516
0.8395	Intermediate Similarity	NPC141789
0.8395	Intermediate Similarity	NPC476028
0.8395	Intermediate Similarity	NPC470240
0.8395	Intermediate Similarity	NPC187568
0.8395	Intermediate Similarity	NPC41780
0.8395	Intermediate Similarity	NPC171204
0.8395	Intermediate Similarity	NPC476794
0.8391	Intermediate Similarity	NPC277771
0.8353	Intermediate Similarity	NPC470011
0.8333	Intermediate Similarity	NPC470697
0.8333	Intermediate Similarity	NPC178676
0.8315	Intermediate Similarity	NPC186363
0.8315	Intermediate Similarity	NPC233345
0.8295	Intermediate Similarity	NPC73995
0.8272	Intermediate Similarity	NPC235906
0.8256	Intermediate Similarity	NPC255307
0.825	Intermediate Similarity	NPC140287
0.825	Intermediate Similarity	NPC476355
0.8242	Intermediate Similarity	NPC183012
0.8228	Intermediate Similarity	NPC163003
0.8202	Intermediate Similarity	NPC475776
0.8202	Intermediate Similarity	NPC152467
0.8193	Intermediate Similarity	NPC270126
0.8182	Intermediate Similarity	NPC215831
0.8182	Intermediate Similarity	NPC226863
0.8172	Intermediate Similarity	NPC216478
0.8171	Intermediate Similarity	NPC65603
0.8161	Intermediate Similarity	NPC305475
0.8161	Intermediate Similarity	NPC50637
0.8161	Intermediate Similarity	NPC475461
0.8161	Intermediate Similarity	NPC107787
0.814	Intermediate Similarity	NPC30486
0.814	Intermediate Similarity	NPC295799
0.814	Intermediate Similarity	NPC114979
0.814	Intermediate Similarity	NPC219011
0.814	Intermediate Similarity	NPC191476
0.814	Intermediate Similarity	NPC115786
0.8118	Intermediate Similarity	NPC226988
0.8111	Intermediate Similarity	NPC49420
0.8095	Intermediate Similarity	NPC281132
0.809	Intermediate Similarity	NPC288699
0.8068	Intermediate Similarity	NPC175293
0.8049	Intermediate Similarity	NPC123360
0.8046	Intermediate Similarity	NPC177932
0.8046	Intermediate Similarity	NPC110405
0.8046	Intermediate Similarity	NPC78089
0.8046	Intermediate Similarity	NPC165162
0.8023	Intermediate Similarity	NPC131669
0.8023	Intermediate Similarity	NPC473390
0.8023	Intermediate Similarity	NPC193198
0.8023	Intermediate Similarity	NPC474703
0.8023	Intermediate Similarity	NPC22611
0.8023	Intermediate Similarity	NPC194637
0.8022	Intermediate Similarity	NPC475657
0.8021	Intermediate Similarity	NPC254202
0.8	Intermediate Similarity	NPC469372
0.8	Intermediate Similarity	NPC469595
0.8	Intermediate Similarity	NPC38642
0.8	Intermediate Similarity	NPC471325
0.8	Intermediate Similarity	NPC212679
0.8	Intermediate Similarity	NPC220454
0.7976	Intermediate Similarity	NPC178277
0.7957	Intermediate Similarity	NPC307164
0.7955	Intermediate Similarity	NPC150755
0.7955	Intermediate Similarity	NPC250981
0.7935	Intermediate Similarity	NPC474841
0.7935	Intermediate Similarity	NPC471446
0.7935	Intermediate Similarity	NPC476596
0.7935	Intermediate Similarity	NPC473434
0.7931	Intermediate Similarity	NPC141193
0.7931	Intermediate Similarity	NPC96259
0.7931	Intermediate Similarity	NPC476804
0.7927	Intermediate Similarity	NPC226669
0.7927	Intermediate Similarity	NPC193351
0.7927	Intermediate Similarity	NPC155587
0.7927	Intermediate Similarity	NPC138408
0.7912	Intermediate Similarity	NPC65513
0.7912	Intermediate Similarity	NPC72845
0.7907	Intermediate Similarity	NPC229825
0.7907	Intermediate Similarity	NPC173609
0.7907	Intermediate Similarity	NPC89555
0.7901	Intermediate Similarity	NPC58956
0.7901	Intermediate Similarity	NPC295633
0.7901	Intermediate Similarity	NPC269206
0.7895	Intermediate Similarity	NPC476299
0.7895	Intermediate Similarity	NPC473219
0.7895	Intermediate Similarity	NPC47024
0.7895	Intermediate Similarity	NPC474012
0.7895	Intermediate Similarity	NPC470761
0.7889	Intermediate Similarity	NPC166919
0.7882	Intermediate Similarity	NPC195424
0.7872	Intermediate Similarity	NPC38530
0.7872	Intermediate Similarity	NPC84335
0.7865	Intermediate Similarity	NPC305029
0.7865	Intermediate Similarity	NPC231889
0.7865	Intermediate Similarity	NPC470012
0.7857	Intermediate Similarity	NPC477125
0.7857	Intermediate Similarity	NPC128276
0.7857	Intermediate Similarity	NPC108816
0.7857	Intermediate Similarity	NPC93763
0.7849	Intermediate Similarity	NPC259042
0.7849	Intermediate Similarity	NPC157686
0.7841	Intermediate Similarity	NPC189311
0.7835	Intermediate Similarity	NPC471365
0.7835	Intermediate Similarity	NPC132395
0.7835	Intermediate Similarity	NPC471364
0.7826	Intermediate Similarity	NPC476598
0.7826	Intermediate Similarity	NPC139692
0.7826	Intermediate Similarity	NPC476597
0.7816	Intermediate Similarity	NPC40746
0.7816	Intermediate Similarity	NPC475947
0.7816	Intermediate Similarity	NPC169575
0.7816	Intermediate Similarity	NPC272814
0.7816	Intermediate Similarity	NPC170286
0.7816	Intermediate Similarity	NPC318468
0.7802	Intermediate Similarity	NPC158488
0.7802	Intermediate Similarity	NPC475748
0.7802	Intermediate Similarity	NPC469368
0.7791	Intermediate Similarity	NPC24417
0.7789	Intermediate Similarity	NPC252295
0.7766	Intermediate Similarity	NPC284518
0.7766	Intermediate Similarity	NPC473964
0.7765	Intermediate Similarity	NPC19841
0.7765	Intermediate Similarity	NPC470244
0.7765	Intermediate Similarity	NPC98557
0.7765	Intermediate Similarity	NPC470239
0.7765	Intermediate Similarity	NPC182550
0.7765	Intermediate Similarity	NPC167881
0.7753	Intermediate Similarity	NPC284902
0.7753	Intermediate Similarity	NPC6979
0.7753	Intermediate Similarity	NPC185638
0.7753	Intermediate Similarity	NPC85698
0.7753	Intermediate Similarity	NPC9231
0.7753	Intermediate Similarity	NPC477920
0.7742	Intermediate Similarity	NPC148000
0.7742	Intermediate Similarity	NPC469596
0.7742	Intermediate Similarity	NPC225474
0.7742	Intermediate Similarity	NPC24861
0.7742	Intermediate Similarity	NPC38830
0.7738	Intermediate Similarity	NPC474760
0.7738	Intermediate Similarity	NPC7563
0.7738	Intermediate Similarity	NPC116177
0.7738	Intermediate Similarity	NPC57744
0.7738	Intermediate Similarity	NPC320630
0.7732	Intermediate Similarity	NPC31058
0.7732	Intermediate Similarity	NPC469606
0.7732	Intermediate Similarity	NPC476081
0.7732	Intermediate Similarity	NPC273005
0.7727	Intermediate Similarity	NPC158756
0.7723	Intermediate Similarity	NPC253906
0.7722	Intermediate Similarity	NPC194871
0.7717	Intermediate Similarity	NPC473944
0.7708	Intermediate Similarity	NPC476303
0.7708	Intermediate Similarity	NPC470906
0.7701	Intermediate Similarity	NPC186276
0.7701	Intermediate Similarity	NPC475690
0.7701	Intermediate Similarity	NPC35556
0.77	Intermediate Similarity	NPC189075
0.77	Intermediate Similarity	NPC275539
0.7692	Intermediate Similarity	NPC151770
0.7692	Intermediate Similarity	NPC168131
0.7684	Intermediate Similarity	NPC70145
0.7684	Intermediate Similarity	NPC132753
0.7684	Intermediate Similarity	NPC473963
0.7684	Intermediate Similarity	NPC474921
0.7684	Intermediate Similarity	NPC91695
0.7684	Intermediate Similarity	NPC474343
0.7684	Intermediate Similarity	NPC110937
0.7684	Intermediate Similarity	NPC121402
0.7684	Intermediate Similarity	NPC151681
0.7684	Intermediate Similarity	NPC224356
0.7684	Intermediate Similarity	NPC175351
0.7677	Intermediate Similarity	NPC469607
0.7674	Intermediate Similarity	NPC223904
0.7674	Intermediate Similarity	NPC69271
0.7674	Intermediate Similarity	NPC276356
0.7674	Intermediate Similarity	NPC74673
0.7674	Intermediate Similarity	NPC302426
0.7667	Intermediate Similarity	NPC181103
0.7667	Intermediate Similarity	NPC475703
0.7667	Intermediate Similarity	NPC312561
0.766	Intermediate Similarity	NPC470974
0.766	Intermediate Similarity	NPC473369
0.766	Intermediate Similarity	NPC470978
0.7653	Intermediate Similarity	NPC476237
0.7647	Intermediate Similarity	NPC267231
0.7647	Intermediate Similarity	NPC35574

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC159635 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	1344
0.2-0.3	3650
0.3-0.4	2617
0.4-0.5	937
0.5-0.6	303
0.6-0.7	168
0.7-0.8	11
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
0.8046	Intermediate Similarity	NPD1694	Approved
0.75	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD4225	Approved
0.7312	Intermediate Similarity	NPD1695	Approved
0.7253	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7900	Approved
0.7188	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6399	Phase 3
0.7053	Intermediate Similarity	NPD6698	Approved
0.7053	Intermediate Similarity	NPD46	Approved
0.699	Remote Similarity	NPD6008	Approved
0.6972	Remote Similarity	NPD7115	Discovery
0.697	Remote Similarity	NPD7902	Approved
0.69	Remote Similarity	NPD7638	Approved
0.6897	Remote Similarity	NPD8039	Approved
0.6887	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7154	Phase 3
0.6837	Remote Similarity	NPD7748	Approved
0.6832	Remote Similarity	NPD7639	Approved
0.6832	Remote Similarity	NPD7640	Approved
0.6809	Remote Similarity	NPD7146	Approved
0.6809	Remote Similarity	NPD7521	Approved
0.6809	Remote Similarity	NPD6409	Approved
0.6809	Remote Similarity	NPD7334	Approved
0.6809	Remote Similarity	NPD5330	Approved
0.6809	Remote Similarity	NPD6684	Approved
0.6792	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD5697	Approved
0.6762	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD3573	Approved
0.6735	Remote Similarity	NPD5778	Approved
0.6735	Remote Similarity	NPD5779	Approved
0.6701	Remote Similarity	NPD5785	Approved
0.6698	Remote Similarity	NPD6899	Approved
0.6698	Remote Similarity	NPD6881	Approved
0.6667	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6402	Approved
0.6667	Remote Similarity	NPD6903	Approved
0.6667	Remote Similarity	NPD6649	Approved
0.6667	Remote Similarity	NPD7128	Approved
0.6667	Remote Similarity	NPD5739	Approved
0.6667	Remote Similarity	NPD6650	Approved
0.6667	Remote Similarity	NPD6675	Approved
0.6667	Remote Similarity	NPD5737	Approved
0.6667	Remote Similarity	NPD6672	Approved
0.6636	Remote Similarity	NPD6012	Approved
0.6636	Remote Similarity	NPD6372	Approved
0.6636	Remote Similarity	NPD6013	Approved
0.6636	Remote Similarity	NPD6373	Approved
0.6636	Remote Similarity	NPD6014	Approved
0.6633	Remote Similarity	NPD8034	Phase 2
0.6633	Remote Similarity	NPD8035	Phase 2
0.6633	Remote Similarity	NPD7515	Phase 2
0.6633	Remote Similarity	NPD5693	Phase 1
0.6632	Remote Similarity	NPD3618	Phase 1
0.6627	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD6053	Discontinued
0.6604	Remote Similarity	NPD5701	Approved
0.6598	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6598	Remote Similarity	NPD6101	Approved
0.6574	Remote Similarity	NPD7102	Approved
0.6574	Remote Similarity	NPD7290	Approved
0.6574	Remote Similarity	NPD6883	Approved
0.6559	Remote Similarity	NPD5209	Approved
0.6542	Remote Similarity	NPD6011	Approved
0.6542	Remote Similarity	NPD7320	Approved
0.6542	Remote Similarity	NPD6686	Approved
0.6531	Remote Similarity	NPD7838	Discovery
0.6526	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD5363	Approved
0.6522	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD6869	Approved
0.6514	Remote Similarity	NPD6617	Approved
0.6514	Remote Similarity	NPD6847	Approved
0.6514	Remote Similarity	NPD8130	Phase 1
0.6505	Remote Similarity	NPD6648	Approved
0.65	Remote Similarity	NPD6001	Approved
0.6489	Remote Similarity	NPD5362	Discontinued
0.6465	Remote Similarity	NPD6411	Approved
0.6455	Remote Similarity	NPD6882	Approved
0.6455	Remote Similarity	NPD8297	Approved
0.6442	Remote Similarity	NPD5344	Discontinued
0.6436	Remote Similarity	NPD5695	Phase 3
0.6435	Remote Similarity	NPD8517	Approved
0.6435	Remote Similarity	NPD8515	Approved
0.6435	Remote Similarity	NPD8516	Approved
0.6435	Remote Similarity	NPD8513	Phase 3
0.6429	Remote Similarity	NPD6051	Approved
0.6422	Remote Similarity	NPD6371	Approved
0.6421	Remote Similarity	NPD3668	Phase 3
0.6408	Remote Similarity	NPD5696	Approved
0.6383	Remote Similarity	NPD4269	Approved
0.6383	Remote Similarity	NPD3667	Approved
0.6383	Remote Similarity	NPD4270	Approved
0.6383	Remote Similarity	NPD6435	Approved
0.6381	Remote Similarity	NPD7632	Discontinued
0.6381	Remote Similarity	NPD5211	Phase 2
0.6364	Remote Similarity	NPD5207	Approved
0.6364	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD5285	Approved
0.6346	Remote Similarity	NPD4696	Approved
0.6346	Remote Similarity	NPD5286	Approved
0.6344	Remote Similarity	NPD4822	Approved
0.6344	Remote Similarity	NPD4819	Approved
0.6344	Remote Similarity	NPD4821	Approved
0.6344	Remote Similarity	NPD4820	Approved
0.6337	Remote Similarity	NPD5282	Discontinued
0.6311	Remote Similarity	NPD6084	Phase 2
0.6311	Remote Similarity	NPD4755	Approved
0.6311	Remote Similarity	NPD6083	Phase 2
0.6304	Remote Similarity	NPD4268	Approved
0.6304	Remote Similarity	NPD4271	Approved
0.63	Remote Similarity	NPD6079	Approved
0.63	Remote Similarity	NPD7983	Approved
0.6289	Remote Similarity	NPD5786	Approved
0.6289	Remote Similarity	NPD4249	Approved
0.6283	Remote Similarity	NPD6274	Approved
0.6277	Remote Similarity	NPD5369	Approved
0.6263	Remote Similarity	NPD6673	Approved
0.6263	Remote Similarity	NPD6080	Approved
0.6263	Remote Similarity	NPD5328	Approved
0.6263	Remote Similarity	NPD6904	Approved
0.6262	Remote Similarity	NPD5141	Approved
0.625	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.625	Remote Similarity	NPD4786	Approved
0.625	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6238	Remote Similarity	NPD4202	Approved
0.6226	Remote Similarity	NPD5226	Approved
0.6226	Remote Similarity	NPD5225	Approved
0.6226	Remote Similarity	NPD5224	Approved
0.6226	Remote Similarity	NPD4633	Approved
0.6224	Remote Similarity	NPD4250	Approved
0.6224	Remote Similarity	NPD4251	Approved
0.6216	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD4697	Phase 3
0.6214	Remote Similarity	NPD5221	Approved
0.6214	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD5222	Approved
0.62	Remote Similarity	NPD5692	Phase 3
0.6196	Remote Similarity	NPD4756	Discovery
0.619	Remote Similarity	NPD4700	Approved
0.6186	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.617	Remote Similarity	NPD5368	Approved
0.617	Remote Similarity	NPD4252	Approved
0.6168	Remote Similarity	NPD5175	Approved
0.6168	Remote Similarity	NPD5174	Approved
0.6167	Remote Similarity	NPD8074	Phase 3
0.6162	Remote Similarity	NPD5208	Approved
0.6154	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD5173	Approved
0.6139	Remote Similarity	NPD6050	Approved
0.6139	Remote Similarity	NPD5281	Approved
0.6139	Remote Similarity	NPD5694	Approved
0.6139	Remote Similarity	NPD5284	Approved
0.6132	Remote Similarity	NPD5223	Approved
0.6129	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD6422	Discontinued
0.6122	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD6098	Approved
0.6121	Remote Similarity	NPD7100	Approved
0.6121	Remote Similarity	NPD7101	Approved
0.6106	Remote Similarity	NPD4632	Approved
0.6087	Remote Similarity	NPD6317	Approved
0.6083	Remote Similarity	NPD7507	Approved
0.6082	Remote Similarity	NPD3133	Approved
0.6082	Remote Similarity	NPD3665	Phase 1
0.6082	Remote Similarity	NPD3666	Approved
0.6068	Remote Similarity	NPD6319	Approved
0.6058	Remote Similarity	NPD7839	Suspended
0.6058	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.6036	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD6314	Approved
0.6034	Remote Similarity	NPD6313	Approved
0.6034	Remote Similarity	NPD6335	Approved
0.6	Remote Similarity	NPD7492	Approved
0.6	Remote Similarity	NPD6868	Approved
0.6	Remote Similarity	NPD4695	Discontinued
0.5982	Remote Similarity	NPD2067	Discontinued
0.5979	Remote Similarity	NPD5331	Approved
0.5979	Remote Similarity	NPD5332	Approved
0.5968	Remote Similarity	NPD7260	Phase 2
0.5962	Remote Similarity	NPD5210	Approved
0.5962	Remote Similarity	NPD4629	Approved
0.595	Remote Similarity	NPD6616	Approved
0.5948	Remote Similarity	NPD6009	Approved
0.5946	Remote Similarity	NPD5128	Approved
0.5946	Remote Similarity	NPD4730	Approved
0.5946	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD4729	Approved
0.5941	Remote Similarity	NPD4753	Phase 2
0.5938	Remote Similarity	NPD4790	Discontinued
0.5935	Remote Similarity	NPD7319	Approved
0.5932	Remote Similarity	NPD6054	Approved
0.593	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.592	Remote Similarity	NPD6845	Suspended
0.5909	Remote Similarity	NPD4767	Approved

Structure

CID159635 OpenBabel06191715532D 25 26 0 0 1 0 0 0 0 0999 V2000 4.2516 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 4.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 1.7420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5837 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 3.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 0.2976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5837 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 1.2605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7498 1.7420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5660 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5874 3.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 2.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 3.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 2.7050 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 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 10 1 1 6 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 21 2 0 0 0 0 14 24 1 0 0 0 0 15 9 1 1 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 17 12 1 1 0 0 0 17 18 1 0 0 0 0 18 24 1 1 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10360513
ChEMBL	CHEMBL480459
ZINC

Physicochemical Properties

Molecular Weight:	350.17
ALogP:	0.7451
MLogP:	2.89
XLogP:	1.917
# Rotatable Bonds:	12
Polar Surface Area:	78.9
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	25

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