NPASS Natural Product

Natural Product: NPC202833

Natural Product ID:	NPC202833
Common Name:	1-Hydroxy-3-Angeloyloxyeremophila-9,7(11)-Dien-8-One
IUPAC Name:	[(1R,2S,4R,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C20H28O4
Standard InCHIKey:	JUCLLLHLIJXWKK-QIFLHGGXSA-N
Standard InCHI:	InChI=1S/C20H28O4/c1-7-12(4)19(23)24-18-9-17(22)15-8-16(21)14(11(2)3)10-20(15,6)13(18)5/h7-8,13,17-18,22H,9-10H2,1-6H3/b12-7-/t13-,17+,18-,20+/m0/s1
Canonical SMILES:	C/C=C(C(=O)O[C@H]1C[C@@H](O)C2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C)/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
NPO16686	Robinsonecio gerberifolius	Species	Asteraceae	Eukaryota				PMID[12608854]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	100000	nM	17923492
NPT111	Cell Line	K562	Homo sapiens	IC50	>	100000	nM	10.6019/CHEMBL1201861
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	>	100000	nM	10.6019/CHEMBL1201861
NPT380	Cell Line	U-251	Homo sapiens	IC50	=	24100	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	33200	nM	PubChem BioAssay data set

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 NPC202833 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	135
0.1-0.2	727
0.2-0.3	2365
0.3-0.4	4040
0.4-0.5	9086
0.5-0.6	6789
0.6-0.7	4632
0.7-0.8	2903
0.8-0.85	191
0.85-0.9	17
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9333	High Similarity	NPC473944
0.9247	High Similarity	NPC287668
0.914	High Similarity	NPC234993
0.914	High Similarity	NPC134072
0.8842	High Similarity	NPC91695
0.8842	High Similarity	NPC70145
0.8817	High Similarity	NPC139692
0.8788	High Similarity	NPC111952
0.8776	High Similarity	NPC478057
0.875	High Similarity	NPC216478
0.8737	High Similarity	NPC242848
0.87	High Similarity	NPC143609
0.8673	High Similarity	NPC58329
0.866	High Similarity	NPC47024
0.8646	High Similarity	NPC253826
0.8602	High Similarity	NPC232202
0.8587	High Similarity	NPC104560
0.8586	High Similarity	NPC95899
0.8571	High Similarity	NPC471412
0.8542	High Similarity	NPC165632
0.8526	High Similarity	NPC57117
0.8495	Intermediate Similarity	NPC5509
0.8495	Intermediate Similarity	NPC314727
0.8495	Intermediate Similarity	NPC473100
0.8485	Intermediate Similarity	NPC137430
0.8485	Intermediate Similarity	NPC476081
0.8469	Intermediate Similarity	NPC474012
0.8469	Intermediate Similarity	NPC306856
0.8469	Intermediate Similarity	NPC471413
0.8469	Intermediate Similarity	NPC476299
0.8454	Intermediate Similarity	NPC474343
0.8438	Intermediate Similarity	NPC183012
0.8431	Intermediate Similarity	NPC476479
0.8431	Intermediate Similarity	NPC322903
0.8421	Intermediate Similarity	NPC115021
0.8404	Intermediate Similarity	NPC158488
0.8404	Intermediate Similarity	NPC473099
0.84	Intermediate Similarity	NPC99266
0.84	Intermediate Similarity	NPC8196
0.84	Intermediate Similarity	NPC120321
0.837	Intermediate Similarity	NPC472985
0.837	Intermediate Similarity	NPC472986
0.8367	Intermediate Similarity	NPC478056
0.8367	Intermediate Similarity	NPC23364
0.8367	Intermediate Similarity	NPC316598
0.8351	Intermediate Similarity	NPC284518
0.8333	Intermediate Similarity	NPC470697
0.8333	Intermediate Similarity	NPC67321
0.8333	Intermediate Similarity	NPC187435
0.8317	Intermediate Similarity	NPC118911
0.8316	Intermediate Similarity	NPC472814
0.8316	Intermediate Similarity	NPC177037
0.8316	Intermediate Similarity	NPC72845
0.83	Intermediate Similarity	NPC162973
0.83	Intermediate Similarity	NPC273005
0.83	Intermediate Similarity	NPC295791
0.83	Intermediate Similarity	NPC31058
0.83	Intermediate Similarity	NPC469606
0.8286	Intermediate Similarity	NPC90952
0.8283	Intermediate Similarity	NPC251680
0.8283	Intermediate Similarity	NPC473219
0.8283	Intermediate Similarity	NPC470761
0.8283	Intermediate Similarity	NPC476767
0.8265	Intermediate Similarity	NPC254496
0.8252	Intermediate Similarity	NPC275539
0.8252	Intermediate Similarity	NPC189075
0.8252	Intermediate Similarity	NPC89171
0.8252	Intermediate Similarity	NPC306265
0.8252	Intermediate Similarity	NPC476802
0.8247	Intermediate Similarity	NPC476245
0.8247	Intermediate Similarity	NPC266899
0.8247	Intermediate Similarity	NPC157686
0.8247	Intermediate Similarity	NPC259042
0.8235	Intermediate Similarity	NPC123726
0.8235	Intermediate Similarity	NPC469607
0.8235	Intermediate Similarity	NPC34768
0.8235	Intermediate Similarity	NPC284365
0.8229	Intermediate Similarity	NPC99653
0.8229	Intermediate Similarity	NPC472641
0.8229	Intermediate Similarity	NPC472640
0.8218	Intermediate Similarity	NPC476889
0.8218	Intermediate Similarity	NPC159533
0.8218	Intermediate Similarity	NPC471938
0.8211	Intermediate Similarity	NPC51486
0.8208	Intermediate Similarity	NPC25909
0.82	Intermediate Similarity	NPC97435
0.82	Intermediate Similarity	NPC115862
0.82	Intermediate Similarity	NPC111292
0.819	Intermediate Similarity	NPC317107
0.8182	Intermediate Similarity	NPC57079
0.8182	Intermediate Similarity	NPC275086
0.8182	Intermediate Similarity	NPC108368
0.8182	Intermediate Similarity	NPC325229
0.8173	Intermediate Similarity	NPC273433
0.8173	Intermediate Similarity	NPC474243
0.8172	Intermediate Similarity	NPC131813
0.8172	Intermediate Similarity	NPC202394
0.8172	Intermediate Similarity	NPC473226
0.8163	Intermediate Similarity	NPC7124
0.8163	Intermediate Similarity	NPC29952
0.8155	Intermediate Similarity	NPC302788
0.8155	Intermediate Similarity	NPC179380
0.8155	Intermediate Similarity	NPC110496
0.8144	Intermediate Similarity	NPC148000
0.8144	Intermediate Similarity	NPC250075
0.8144	Intermediate Similarity	NPC225474
0.8144	Intermediate Similarity	NPC469596
0.8144	Intermediate Similarity	NPC24861
0.8137	Intermediate Similarity	NPC296950
0.8137	Intermediate Similarity	NPC146731
0.8137	Intermediate Similarity	NPC471937
0.8125	Intermediate Similarity	NPC252433
0.8125	Intermediate Similarity	NPC124374
0.8125	Intermediate Similarity	NPC186363
0.8125	Intermediate Similarity	NPC472975
0.8125	Intermediate Similarity	NPC477574
0.8125	Intermediate Similarity	NPC233345
0.8125	Intermediate Similarity	NPC472978
0.8119	Intermediate Similarity	NPC293753
0.8119	Intermediate Similarity	NPC471914
0.8119	Intermediate Similarity	NPC32577
0.8119	Intermediate Similarity	NPC40918
0.8119	Intermediate Similarity	NPC165250
0.8119	Intermediate Similarity	NPC475038
0.8119	Intermediate Similarity	NPC109195
0.8119	Intermediate Similarity	NPC164551
0.8119	Intermediate Similarity	NPC114540
0.8119	Intermediate Similarity	NPC155332
0.8119	Intermediate Similarity	NPC476890
0.8113	Intermediate Similarity	NPC277769
0.8113	Intermediate Similarity	NPC317687
0.8105	Intermediate Similarity	NPC50488
0.8105	Intermediate Similarity	NPC472983
0.8105	Intermediate Similarity	NPC474396
0.8105	Intermediate Similarity	NPC174342
0.8105	Intermediate Similarity	NPC246028
0.81	Intermediate Similarity	NPC117685
0.81	Intermediate Similarity	NPC16601
0.81	Intermediate Similarity	NPC474718
0.81	Intermediate Similarity	NPC472644
0.81	Intermediate Similarity	NPC471041
0.81	Intermediate Similarity	NPC476274
0.81	Intermediate Similarity	NPC54705
0.81	Intermediate Similarity	NPC472972
0.8095	Intermediate Similarity	NPC5103
0.8095	Intermediate Similarity	NPC179642
0.8085	Intermediate Similarity	NPC312561
0.8081	Intermediate Similarity	NPC205143
0.8081	Intermediate Similarity	NPC51499
0.8081	Intermediate Similarity	NPC476878
0.8081	Intermediate Similarity	NPC475709
0.8081	Intermediate Similarity	NPC285513
0.8081	Intermediate Similarity	NPC474395
0.8081	Intermediate Similarity	NPC473963
0.8081	Intermediate Similarity	NPC53844
0.8081	Intermediate Similarity	NPC476879
0.8081	Intermediate Similarity	NPC320306
0.8077	Intermediate Similarity	NPC151393
0.8077	Intermediate Similarity	NPC102843
0.8077	Intermediate Similarity	NPC472825
0.8077	Intermediate Similarity	NPC473483
0.8065	Intermediate Similarity	NPC86316
0.8065	Intermediate Similarity	NPC106416
0.8065	Intermediate Similarity	NPC52628
0.8065	Intermediate Similarity	NPC189311
0.8065	Intermediate Similarity	NPC65661
0.8061	Intermediate Similarity	NPC134067
0.8061	Intermediate Similarity	NPC276110
0.8058	Intermediate Similarity	NPC266570
0.8058	Intermediate Similarity	NPC1679
0.8056	Intermediate Similarity	NPC154363
0.8056	Intermediate Similarity	NPC471127
0.8056	Intermediate Similarity	NPC234858
0.8043	Intermediate Similarity	NPC79945
0.8041	Intermediate Similarity	NPC162615
0.8041	Intermediate Similarity	NPC205034
0.8041	Intermediate Similarity	NPC475657
0.8041	Intermediate Similarity	NPC152778
0.8039	Intermediate Similarity	NPC476848
0.8039	Intermediate Similarity	NPC282233
0.8039	Intermediate Similarity	NPC112009
0.8039	Intermediate Similarity	NPC95585
0.8037	Intermediate Similarity	NPC471204
0.8021	Intermediate Similarity	NPC220216
0.8021	Intermediate Similarity	NPC48732
0.8021	Intermediate Similarity	NPC472642
0.8021	Intermediate Similarity	NPC232426
0.8021	Intermediate Similarity	NPC78973
0.8021	Intermediate Similarity	NPC281942
0.802	Intermediate Similarity	NPC472643
0.802	Intermediate Similarity	NPC476223
0.802	Intermediate Similarity	NPC112613
0.802	Intermediate Similarity	NPC476888
0.802	Intermediate Similarity	NPC115899
0.802	Intermediate Similarity	NPC224720
0.802	Intermediate Similarity	NPC476240
0.802	Intermediate Similarity	NPC242666
0.802	Intermediate Similarity	NPC93744
0.802	Intermediate Similarity	NPC303559
0.802	Intermediate Similarity	NPC81530

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC202833 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	1226
0.2-0.3	3211
0.3-0.4	2774
0.4-0.5	1141
0.5-0.6	353
0.6-0.7	220
0.7-0.8	88
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8283	Intermediate Similarity	NPD7640	Approved
0.8283	Intermediate Similarity	NPD7639	Approved
0.8182	Intermediate Similarity	NPD7638	Approved
0.8	Intermediate Similarity	NPD4225	Approved
0.7872	Intermediate Similarity	NPD1694	Approved
0.783	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7748	Approved
0.7755	Intermediate Similarity	NPD7515	Phase 2
0.7742	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD6686	Approved
0.7677	Intermediate Similarity	NPD5778	Approved
0.7677	Intermediate Similarity	NPD5779	Approved
0.767	Intermediate Similarity	NPD5344	Discontinued
0.7658	Intermediate Similarity	NPD7115	Discovery
0.7596	Intermediate Similarity	NPD7632	Discontinued
0.7593	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7549	Intermediate Similarity	NPD7902	Approved
0.7477	Intermediate Similarity	NPD5697	Approved
0.7475	Intermediate Similarity	NPD6698	Approved
0.7475	Intermediate Similarity	NPD46	Approved
0.7423	Intermediate Similarity	NPD3618	Phase 1
0.7407	Intermediate Similarity	NPD6899	Approved
0.7407	Intermediate Similarity	NPD6881	Approved
0.7404	Intermediate Similarity	NPD6648	Approved
0.7383	Intermediate Similarity	NPD7128	Approved
0.7383	Intermediate Similarity	NPD6675	Approved
0.7383	Intermediate Similarity	NPD6402	Approved
0.7383	Intermediate Similarity	NPD5739	Approved
0.7339	Intermediate Similarity	NPD6014	Approved
0.7339	Intermediate Similarity	NPD6013	Approved
0.7339	Intermediate Similarity	NPD6012	Approved
0.7315	Intermediate Similarity	NPD5954	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5701	Approved
0.73	Intermediate Similarity	NPD5785	Approved
0.7273	Intermediate Similarity	NPD6371	Approved
0.7273	Intermediate Similarity	NPD7102	Approved
0.7273	Intermediate Similarity	NPD7290	Approved
0.7273	Intermediate Similarity	NPD6883	Approved
0.7264	Intermediate Similarity	NPD5211	Phase 2
0.7255	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD7900	Approved
0.7248	Intermediate Similarity	NPD7320	Approved
0.7248	Intermediate Similarity	NPD6011	Approved
0.7232	Intermediate Similarity	NPD4632	Approved
0.7228	Intermediate Similarity	NPD6411	Approved
0.7228	Intermediate Similarity	NPD6079	Approved
0.7228	Intermediate Similarity	NPD7637	Suspended
0.7212	Intermediate Similarity	NPD6083	Phase 2
0.7212	Intermediate Similarity	NPD6084	Phase 2
0.7207	Intermediate Similarity	NPD8130	Phase 1
0.7207	Intermediate Similarity	NPD6847	Approved
0.7207	Intermediate Similarity	NPD6869	Approved
0.7207	Intermediate Similarity	NPD6617	Approved
0.7207	Intermediate Similarity	NPD6649	Approved
0.7207	Intermediate Similarity	NPD6650	Approved
0.72	Intermediate Similarity	NPD5328	Approved
0.7184	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD5695	Phase 3
0.7182	Intermediate Similarity	NPD6373	Approved
0.7182	Intermediate Similarity	NPD6372	Approved
0.7172	Intermediate Similarity	NPD3573	Approved
0.7157	Intermediate Similarity	NPD6399	Phase 3
0.7155	Intermediate Similarity	NPD6319	Approved
0.7143	Intermediate Similarity	NPD8297	Approved
0.7143	Intermediate Similarity	NPD6882	Approved
0.713	Intermediate Similarity	NPD5141	Approved
0.7115	Intermediate Similarity	NPD5222	Approved
0.7115	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD5221	Approved
0.7091	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD5286	Approved
0.7075	Intermediate Similarity	NPD4696	Approved
0.7075	Intermediate Similarity	NPD5285	Approved
0.7071	Intermediate Similarity	NPD7146	Approved
0.7071	Intermediate Similarity	NPD6409	Approved
0.7071	Intermediate Similarity	NPD6684	Approved
0.7071	Intermediate Similarity	NPD5330	Approved
0.7071	Intermediate Similarity	NPD7521	Approved
0.7071	Intermediate Similarity	NPD7334	Approved
0.7064	Intermediate Similarity	NPD6008	Approved
0.7048	Intermediate Similarity	NPD5173	Approved
0.7048	Intermediate Similarity	NPD4755	Approved
0.7043	Intermediate Similarity	NPD6009	Approved
0.7041	Intermediate Similarity	NPD3133	Approved
0.7041	Intermediate Similarity	NPD6400	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD3666	Approved
0.7041	Intermediate Similarity	NPD3665	Phase 1
0.703	Intermediate Similarity	NPD6101	Approved
0.703	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD3667	Approved
0.7	Intermediate Similarity	NPD6412	Phase 2
0.7	Intermediate Similarity	NPD7507	Approved
0.6991	Remote Similarity	NPD6053	Discontinued
0.699	Remote Similarity	NPD4202	Approved
0.6981	Remote Similarity	NPD5696	Approved
0.6979	Remote Similarity	NPD4695	Discontinued
0.6967	Remote Similarity	NPD7319	Approved
0.6961	Remote Similarity	NPD7838	Discovery
0.6957	Remote Similarity	NPD6274	Approved
0.6952	Remote Similarity	NPD4697	Phase 3
0.6949	Remote Similarity	NPD5983	Phase 2
0.6947	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD5226	Approved
0.6944	Remote Similarity	NPD5225	Approved
0.6944	Remote Similarity	NPD4633	Approved
0.6944	Remote Similarity	NPD5224	Approved
0.6931	Remote Similarity	NPD6672	Approved
0.6931	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD6903	Approved
0.6931	Remote Similarity	NPD5737	Approved
0.6917	Remote Similarity	NPD7492	Approved
0.6916	Remote Similarity	NPD4700	Approved
0.6903	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.69	Remote Similarity	NPD5279	Phase 3
0.6893	Remote Similarity	NPD5693	Phase 1
0.6881	Remote Similarity	NPD5175	Approved
0.6881	Remote Similarity	NPD5174	Approved
0.6875	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD4786	Approved
0.6864	Remote Similarity	NPD6054	Approved
0.6863	Remote Similarity	NPD4753	Phase 2
0.686	Remote Similarity	NPD6616	Approved
0.6852	Remote Similarity	NPD5223	Approved
0.6838	Remote Similarity	NPD7328	Approved
0.6838	Remote Similarity	NPD7327	Approved
0.6833	Remote Similarity	NPD7604	Phase 2
0.6833	Remote Similarity	NPD8328	Phase 3
0.6822	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD4634	Approved
0.681	Remote Similarity	NPD6868	Approved
0.6809	Remote Similarity	NPD8039	Approved
0.6807	Remote Similarity	NPD6016	Approved
0.6807	Remote Similarity	NPD6015	Approved
0.6803	Remote Similarity	NPD7078	Approved
0.68	Remote Similarity	NPD5363	Approved
0.678	Remote Similarity	NPD7101	Approved
0.678	Remote Similarity	NPD7100	Approved
0.678	Remote Similarity	NPD7516	Approved
0.6768	Remote Similarity	NPD7154	Phase 3
0.6768	Remote Similarity	NPD6695	Phase 3
0.6762	Remote Similarity	NPD5282	Discontinued
0.6752	Remote Similarity	NPD6317	Approved
0.675	Remote Similarity	NPD5988	Approved
0.675	Remote Similarity	NPD6370	Approved
0.6748	Remote Similarity	NPD7736	Approved
0.6733	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD4623	Approved
0.6733	Remote Similarity	NPD4519	Discontinued
0.6731	Remote Similarity	NPD7983	Approved
0.6723	Remote Similarity	NPD6059	Approved
0.6721	Remote Similarity	NPD6336	Discontinued
0.67	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD5210	Approved
0.6698	Remote Similarity	NPD4629	Approved
0.6696	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD6335	Approved
0.6695	Remote Similarity	NPD6313	Approved
0.6695	Remote Similarity	NPD6314	Approved
0.6667	Remote Similarity	NPD8380	Approved
0.6667	Remote Similarity	NPD8335	Approved
0.6667	Remote Similarity	NPD7503	Approved
0.6667	Remote Similarity	NPD8379	Approved
0.6667	Remote Similarity	NPD8296	Approved
0.6667	Remote Similarity	NPD5209	Approved
0.6667	Remote Similarity	NPD8293	Discontinued
0.6667	Remote Similarity	NPD8378	Approved
0.6637	Remote Similarity	NPD5128	Approved
0.6637	Remote Similarity	NPD4729	Approved
0.6637	Remote Similarity	NPD4730	Approved
0.6634	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD4768	Approved
0.6607	Remote Similarity	NPD4767	Approved
0.66	Remote Similarity	NPD5362	Discontinued
0.6583	Remote Similarity	NPD8294	Approved
0.6583	Remote Similarity	NPD8377	Approved
0.6577	Remote Similarity	NPD4754	Approved
0.6571	Remote Similarity	NPD5281	Approved
0.6571	Remote Similarity	NPD5284	Approved
0.6571	Remote Similarity	NPD8035	Phase 2
0.6571	Remote Similarity	NPD8034	Phase 2
0.6569	Remote Similarity	NPD4249	Approved
0.6538	Remote Similarity	NPD6904	Approved
0.6538	Remote Similarity	NPD1695	Approved
0.6538	Remote Similarity	NPD6080	Approved
0.6538	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD6673	Approved
0.6535	Remote Similarity	NPD3668	Phase 3
0.6531	Remote Similarity	NPD6929	Approved
0.6531	Remote Similarity	NPD7645	Phase 2
0.6529	Remote Similarity	NPD6909	Approved
0.6529	Remote Similarity	NPD8513	Phase 3
0.6529	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD8517	Approved
0.6529	Remote Similarity	NPD8515	Approved
0.6529	Remote Similarity	NPD8516	Approved
0.6529	Remote Similarity	NPD8033	Approved
0.6529	Remote Similarity	NPD6908	Approved
0.6522	Remote Similarity	NPD5247	Approved

Structure

NPC202833 OpenBabel07101718232D 24 25 0 0 1 0 0 0 0 0999 V2000 4.3301 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 4.3301 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 12 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 1 0 0 0 18 24 1 1 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11782536
ChEMBL	CHEMBL501967
ZINC

Physicochemical Properties

Molecular Weight:	332.20
ALogP:	2.5376
MLogP:	3.22
XLogP:	2.323
# Rotatable Bonds:	10
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	24

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