NPASS Natural Product

Natural Product: NPC475945

Natural Product ID:	NPC475945
Common Name:	(1S,5S,6R,7R,8S,10S)-5-Angeloyloxy-1,8-Dihydroxy-2-Oxaxantha-3,11-Dien-6,12-Olide
IUPAC Name:	[(3aS,4S,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-4,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] (Z)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C20H26O7
Standard InCHIKey:	HJXOXGRXNRMHTP-YJEDSYGSSA-N
Standard InCHI:	InChI=1S/C20H26O7/c1-6-8-14(22)20(25)11(4)9-13(21)15-12(5)19(24)26-16(15)17(20)27-18(23)10(3)7-2/h6-8,11,13,15-17,21,25H,5,9H2,1-4H3/b8-6+,10-7-/t11-,13-,15-,16+,17-,20+/m0/s1
Canonical SMILES:	C/C=C/C(=O)[C@]1(O)[C@@H](C)C[C@@H]([C@H]2[C@H]([C@@H]1OC(=O)/C(=CC)/C)OC(=O)C2=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
NPO21597	Ratibida columnifera	Species	Asteraceae	Eukaryota				PMID[10579870]

Biological Activity

Activity Type	# Activity
ED50	8

Activity Type	# Activity
Cell Line	5
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	4.2	ug/ml	23558238
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	2.3	ug/ml	9358638
NPT2	Others	Unspecified		ED50	=	1.7	ug/ml	26003344
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	=	1.4	ug/ml	23387824
NPT1851	Cell Line	Col2	Homo sapiens	ED50	=	5.7	ug/ml	25136754
NPT91	Cell Line	KB	Homo sapiens	ED50	=	1.4	ug/ml	19786608
NPT2	Others	Unspecified		ED50	=	3	ug/ml	16792412
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	=	0.4	ug/ml	1965200

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 NPC475945 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	150
0.1-0.2	789
0.2-0.3	2668
0.3-0.4	5043
0.4-0.5	9866
0.5-0.6	6806
0.6-0.7	3778
0.7-0.8	1519
0.8-0.85	201
0.85-0.9	57
0.9-0.95	8
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475871
0.9895	High Similarity	NPC474747
0.9789	High Similarity	NPC474742
0.9691	High Similarity	NPC474741
0.9388	High Similarity	NPC475873
0.9293	High Similarity	NPC203659
0.9286	High Similarity	NPC149371
0.9192	High Similarity	NPC110989
0.9184	High Similarity	NPC47880
0.9167	High Similarity	NPC476009
0.9091	High Similarity	NPC225353
0.9062	High Similarity	NPC475900
0.899	High Similarity	NPC472753
0.898	High Similarity	NPC471144
0.8911	High Similarity	NPC100487
0.89	High Similarity	NPC472754
0.8854	High Similarity	NPC475912
0.8812	High Similarity	NPC472755
0.88	High Similarity	NPC133907
0.88	High Similarity	NPC110443
0.88	High Similarity	NPC474339
0.88	High Similarity	NPC46998
0.88	High Similarity	NPC164598
0.88	High Similarity	NPC128733
0.88	High Similarity	NPC201718
0.88	High Similarity	NPC185141
0.88	High Similarity	NPC476270
0.875	High Similarity	NPC184463
0.875	High Similarity	NPC30515
0.875	High Similarity	NPC38154
0.8738	High Similarity	NPC26617
0.8738	High Similarity	NPC477513
0.8725	High Similarity	NPC472756
0.8704	High Similarity	NPC471145
0.8704	High Similarity	NPC471146
0.87	High Similarity	NPC288876
0.8673	High Similarity	NPC270013
0.8673	High Similarity	NPC14961
0.8673	High Similarity	NPC304886
0.8673	High Similarity	NPC36954
0.866	High Similarity	NPC476300
0.866	High Similarity	NPC212486
0.866	High Similarity	NPC179746
0.866	High Similarity	NPC469645
0.866	High Similarity	NPC81419
0.866	High Similarity	NPC469692
0.8646	High Similarity	NPC51004
0.8641	High Similarity	NPC243998
0.8632	High Similarity	NPC202672
0.86	High Similarity	NPC141191
0.8586	High Similarity	NPC39859
0.8586	High Similarity	NPC473859
0.8586	High Similarity	NPC76862
0.8586	High Similarity	NPC470883
0.8586	High Similarity	NPC158416
0.8571	High Similarity	NPC474035
0.8571	High Similarity	NPC81386
0.8571	High Similarity	NPC121825
0.8557	High Similarity	NPC12172
0.8557	High Similarity	NPC208886
0.8542	High Similarity	NPC307411
0.8529	High Similarity	NPC324017
0.8529	High Similarity	NPC86077
0.8529	High Similarity	NPC471148
0.8529	High Similarity	NPC320019
0.8515	High Similarity	NPC475949
0.85	High Similarity	NPC40812
0.85	High Similarity	NPC169205
0.85	High Similarity	NPC474313
0.8491	Intermediate Similarity	NPC5103
0.8485	Intermediate Similarity	NPC475659
0.8485	Intermediate Similarity	NPC471142
0.8485	Intermediate Similarity	NPC193645
0.8485	Intermediate Similarity	NPC275960
0.8485	Intermediate Similarity	NPC48803
0.8485	Intermediate Similarity	NPC90121
0.8469	Intermediate Similarity	NPC288240
0.8469	Intermediate Similarity	NPC273579
0.8469	Intermediate Similarity	NPC295204
0.8469	Intermediate Similarity	NPC135776
0.8469	Intermediate Similarity	NPC162205
0.8462	Intermediate Similarity	NPC223450
0.8454	Intermediate Similarity	NPC62815
0.8454	Intermediate Similarity	NPC476004
0.8454	Intermediate Similarity	NPC474761
0.8454	Intermediate Similarity	NPC473619
0.8447	Intermediate Similarity	NPC472750
0.8447	Intermediate Similarity	NPC4620
0.8447	Intermediate Similarity	NPC472747
0.8431	Intermediate Similarity	NPC171759
0.8431	Intermediate Similarity	NPC15993
0.8416	Intermediate Similarity	NPC473326
0.8416	Intermediate Similarity	NPC187761
0.8416	Intermediate Similarity	NPC83895
0.84	Intermediate Similarity	NPC477921
0.84	Intermediate Similarity	NPC476315
0.84	Intermediate Similarity	NPC185553
0.8384	Intermediate Similarity	NPC477131
0.8384	Intermediate Similarity	NPC190294
0.8367	Intermediate Similarity	NPC20713
0.8367	Intermediate Similarity	NPC473321
0.8367	Intermediate Similarity	NPC111114
0.8367	Intermediate Similarity	NPC261607
0.8367	Intermediate Similarity	NPC300312
0.8365	Intermediate Similarity	NPC475676
0.8365	Intermediate Similarity	NPC472748
0.8365	Intermediate Similarity	NPC220964
0.8351	Intermediate Similarity	NPC173926
0.8333	Intermediate Similarity	NPC66108
0.8318	Intermediate Similarity	NPC477103
0.8318	Intermediate Similarity	NPC257240
0.8317	Intermediate Similarity	NPC213947
0.8317	Intermediate Similarity	NPC170143
0.8317	Intermediate Similarity	NPC108475
0.8302	Intermediate Similarity	NPC475960
0.83	Intermediate Similarity	NPC477922
0.8286	Intermediate Similarity	NPC472749
0.8286	Intermediate Similarity	NPC472751
0.8286	Intermediate Similarity	NPC54737
0.8283	Intermediate Similarity	NPC475302
0.8265	Intermediate Similarity	NPC144133
0.8265	Intermediate Similarity	NPC179394
0.8265	Intermediate Similarity	NPC475855
0.8265	Intermediate Similarity	NPC473448
0.8257	Intermediate Similarity	NPC46269
0.8257	Intermediate Similarity	NPC469463
0.8257	Intermediate Similarity	NPC469454
0.8257	Intermediate Similarity	NPC469496
0.8257	Intermediate Similarity	NPC106395
0.8252	Intermediate Similarity	NPC477511
0.8252	Intermediate Similarity	NPC264477
0.8252	Intermediate Similarity	NPC150923
0.8247	Intermediate Similarity	NPC153805
0.8246	Intermediate Similarity	NPC473802
0.8241	Intermediate Similarity	NPC304180
0.8241	Intermediate Similarity	NPC179798
0.8235	Intermediate Similarity	NPC261377
0.8235	Intermediate Similarity	NPC308567
0.8235	Intermediate Similarity	NPC187268
0.8235	Intermediate Similarity	NPC54843
0.8235	Intermediate Similarity	NPC474213
0.8235	Intermediate Similarity	NPC255592
0.8235	Intermediate Similarity	NPC161855
0.8224	Intermediate Similarity	NPC477102
0.8218	Intermediate Similarity	NPC230800
0.8218	Intermediate Similarity	NPC279621
0.8218	Intermediate Similarity	NPC17585
0.8218	Intermediate Similarity	NPC473291
0.8208	Intermediate Similarity	NPC324327
0.8208	Intermediate Similarity	NPC72813
0.8208	Intermediate Similarity	NPC474421
0.8208	Intermediate Similarity	NPC194620
0.8208	Intermediate Similarity	NPC326994
0.82	Intermediate Similarity	NPC167219
0.82	Intermediate Similarity	NPC469632
0.82	Intermediate Similarity	NPC303942
0.82	Intermediate Similarity	NPC57405
0.819	Intermediate Similarity	NPC477510
0.819	Intermediate Similarity	NPC471143
0.8182	Intermediate Similarity	NPC138303
0.8182	Intermediate Similarity	NPC70595
0.8182	Intermediate Similarity	NPC67290
0.8182	Intermediate Similarity	NPC123177
0.8182	Intermediate Similarity	NPC133698
0.8182	Intermediate Similarity	NPC476705
0.8182	Intermediate Similarity	NPC284185
0.8182	Intermediate Similarity	NPC133677
0.8182	Intermediate Similarity	NPC131209
0.8182	Intermediate Similarity	NPC74103
0.8182	Intermediate Similarity	NPC150978
0.8174	Intermediate Similarity	NPC473709
0.8174	Intermediate Similarity	NPC473919
0.8165	Intermediate Similarity	NPC123855
0.8165	Intermediate Similarity	NPC138757
0.8165	Intermediate Similarity	NPC76550
0.8165	Intermediate Similarity	NPC258711
0.8165	Intermediate Similarity	NPC35069
0.8163	Intermediate Similarity	NPC32922
0.8163	Intermediate Similarity	NPC474032
0.8163	Intermediate Similarity	NPC295312
0.8163	Intermediate Similarity	NPC474951
0.8155	Intermediate Similarity	NPC477512
0.8144	Intermediate Similarity	NPC248602
0.8144	Intermediate Similarity	NPC186148
0.8144	Intermediate Similarity	NPC190753
0.8144	Intermediate Similarity	NPC231889
0.8144	Intermediate Similarity	NPC179659
0.8137	Intermediate Similarity	NPC323421
0.8137	Intermediate Similarity	NPC328562
0.8137	Intermediate Similarity	NPC471150
0.8131	Intermediate Similarity	NPC14862
0.8131	Intermediate Similarity	NPC55972
0.8131	Intermediate Similarity	NPC233379
0.8131	Intermediate Similarity	NPC474664
0.8131	Intermediate Similarity	NPC169888
0.8131	Intermediate Similarity	NPC327286
0.8125	Intermediate Similarity	NPC475401
0.8125	Intermediate Similarity	NPC21469
0.8119	Intermediate Similarity	NPC474947
0.8119	Intermediate Similarity	NPC163228

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475945 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	157
0.1-0.2	1366
0.2-0.3	3442
0.3-0.4	2679
0.4-0.5	928
0.5-0.6	393
0.6-0.7	165
0.7-0.8	28
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8738	High Similarity	NPD7899	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.8318	Intermediate Similarity	NPD6371	Approved
0.7822	Intermediate Similarity	NPD7983	Approved
0.7723	Intermediate Similarity	NPD46	Approved
0.7723	Intermediate Similarity	NPD6698	Approved
0.767	Intermediate Similarity	NPD5282	Discontinued
0.7576	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7549	Intermediate Similarity	NPD7838	Discovery
0.7451	Intermediate Similarity	NPD1695	Approved
0.7434	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD4225	Approved
0.7379	Intermediate Similarity	NPD5785	Approved
0.7238	Intermediate Similarity	NPD5778	Approved
0.7238	Intermediate Similarity	NPD5779	Approved
0.7228	Intermediate Similarity	NPD5363	Approved
0.7227	Intermediate Similarity	NPD6319	Approved
0.7168	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD6686	Approved
0.7167	Intermediate Similarity	NPD8513	Phase 3
0.7167	Intermediate Similarity	NPD8515	Approved
0.7167	Intermediate Similarity	NPD8517	Approved
0.7167	Intermediate Similarity	NPD8516	Approved
0.7157	Intermediate Similarity	NPD5786	Approved
0.7119	Intermediate Similarity	NPD7115	Discovery
0.7091	Intermediate Similarity	NPD5344	Discontinued
0.7069	Intermediate Similarity	NPD6053	Discontinued
0.7064	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD4632	Approved
0.7	Intermediate Similarity	NPD5369	Approved
0.6992	Remote Similarity	NPD7492	Approved
0.6942	Remote Similarity	NPD6054	Approved
0.6935	Remote Similarity	NPD6616	Approved
0.6931	Remote Similarity	NPD6435	Approved
0.6931	Remote Similarity	NPD4270	Approved
0.6931	Remote Similarity	NPD4269	Approved
0.6911	Remote Similarity	NPD7642	Approved
0.6885	Remote Similarity	NPD6016	Approved
0.6885	Remote Similarity	NPD6015	Approved
0.688	Remote Similarity	NPD8074	Phase 3
0.688	Remote Similarity	NPD7078	Approved
0.6829	Remote Similarity	NPD5988	Approved
0.6829	Remote Similarity	NPD6370	Approved
0.6827	Remote Similarity	NPD4249	Approved
0.6825	Remote Similarity	NPD7736	Approved
0.6792	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD6101	Approved
0.6783	Remote Similarity	NPD5697	Approved
0.678	Remote Similarity	NPD8297	Approved
0.6765	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD4251	Approved
0.6762	Remote Similarity	NPD4250	Approved
0.6752	Remote Similarity	NPD4634	Approved
0.6733	Remote Similarity	NPD5368	Approved
0.6733	Remote Similarity	NPD4252	Approved
0.6731	Remote Similarity	NPD1694	Approved
0.6727	Remote Similarity	NPD7839	Suspended
0.6724	Remote Similarity	NPD6881	Approved
0.6724	Remote Similarity	NPD6899	Approved
0.6699	Remote Similarity	NPD6110	Phase 1
0.6699	Remote Similarity	NPD7154	Phase 3
0.6696	Remote Similarity	NPD6648	Approved
0.6695	Remote Similarity	NPD6649	Approved
0.6695	Remote Similarity	NPD6650	Approved
0.6694	Remote Similarity	NPD6009	Approved
0.6667	Remote Similarity	NPD6013	Approved
0.6667	Remote Similarity	NPD6012	Approved
0.6667	Remote Similarity	NPD6411	Approved
0.6667	Remote Similarity	NPD6059	Approved
0.6667	Remote Similarity	NPD6014	Approved
0.6667	Remote Similarity	NPD7260	Phase 2
0.6667	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD7319	Approved
0.664	Remote Similarity	NPD8328	Phase 3
0.664	Remote Similarity	NPD7830	Approved
0.664	Remote Similarity	NPD7829	Approved
0.6614	Remote Similarity	NPD8293	Discontinued
0.6613	Remote Similarity	NPD5983	Phase 2
0.661	Remote Similarity	NPD7102	Approved
0.661	Remote Similarity	NPD7290	Approved
0.661	Remote Similarity	NPD6883	Approved
0.6602	Remote Similarity	NPD5209	Approved
0.6581	Remote Similarity	NPD6011	Approved
0.6569	Remote Similarity	NPD4819	Approved
0.6569	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD4821	Approved
0.6569	Remote Similarity	NPD4820	Approved
0.6569	Remote Similarity	NPD4822	Approved
0.6555	Remote Similarity	NPD6617	Approved
0.6555	Remote Similarity	NPD8130	Phase 1
0.6555	Remote Similarity	NPD6847	Approved
0.6555	Remote Similarity	NPD6869	Approved
0.6555	Remote Similarity	NPD2204	Approved
0.6552	Remote Similarity	NPD6402	Approved
0.6552	Remote Similarity	NPD5739	Approved
0.6552	Remote Similarity	NPD6675	Approved
0.6552	Remote Similarity	NPD7128	Approved
0.6538	Remote Similarity	NPD5362	Discontinued
0.6535	Remote Similarity	NPD8273	Phase 1
0.6535	Remote Similarity	NPD8451	Approved
0.6535	Remote Similarity	NPD7507	Approved
0.6525	Remote Similarity	NPD6373	Approved
0.6525	Remote Similarity	NPD6372	Approved
0.6508	Remote Similarity	NPD7604	Phase 2
0.6504	Remote Similarity	NPD7641	Discontinued
0.65	Remote Similarity	NPD6882	Approved
0.6496	Remote Similarity	NPD5701	Approved
0.6484	Remote Similarity	NPD8448	Approved
0.648	Remote Similarity	NPD8444	Approved
0.648	Remote Similarity	NPD6921	Approved
0.6471	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.646	Remote Similarity	NPD7638	Approved
0.6442	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD7320	Approved
0.6435	Remote Similarity	NPD5211	Phase 2
0.6429	Remote Similarity	NPD8080	Discontinued
0.6415	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.641	Remote Similarity	NPD6008	Approved
0.6406	Remote Similarity	NPD6336	Discontinued
0.6404	Remote Similarity	NPD5286	Approved
0.6404	Remote Similarity	NPD4696	Approved
0.6404	Remote Similarity	NPD5285	Approved
0.6404	Remote Similarity	NPD7640	Approved
0.6404	Remote Similarity	NPD7639	Approved
0.6373	Remote Similarity	NPD4268	Approved
0.6373	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD4271	Approved
0.6372	Remote Similarity	NPD6083	Phase 2
0.6372	Remote Similarity	NPD6084	Phase 2
0.6364	Remote Similarity	NPD7637	Suspended
0.6364	Remote Similarity	NPD6845	Suspended
0.6356	Remote Similarity	NPD6412	Phase 2
0.6339	Remote Similarity	NPD5695	Phase 3
0.6336	Remote Similarity	NPD8392	Approved
0.6336	Remote Similarity	NPD8391	Approved
0.6336	Remote Similarity	NPD8390	Approved
0.6328	Remote Similarity	NPD8341	Approved
0.6328	Remote Similarity	NPD8299	Approved
0.6328	Remote Similarity	NPD8342	Approved
0.6328	Remote Similarity	NPD8340	Approved
0.6325	Remote Similarity	NPD5141	Approved
0.6316	Remote Similarity	NPD5696	Approved
0.6293	Remote Similarity	NPD5224	Approved
0.6293	Remote Similarity	NPD5225	Approved
0.6293	Remote Similarity	NPD5226	Approved
0.6293	Remote Similarity	NPD4633	Approved
0.629	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD5174	Approved
0.6239	Remote Similarity	NPD5175	Approved
0.6228	Remote Similarity	NPD4755	Approved
0.622	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.622	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD5956	Approved
0.621	Remote Similarity	NPD6274	Approved
0.6207	Remote Similarity	NPD5223	Approved
0.6195	Remote Similarity	NPD4629	Approved
0.6195	Remote Similarity	NPD5210	Approved
0.619	Remote Similarity	NPD7100	Approved
0.619	Remote Similarity	NPD7101	Approved
0.6183	Remote Similarity	NPD6033	Approved
0.6182	Remote Similarity	NPD5370	Suspended
0.6161	Remote Similarity	NPD6399	Phase 3
0.616	Remote Similarity	NPD6317	Approved
0.616	Remote Similarity	NPD7500	Approved
0.6148	Remote Similarity	NPD8415	Approved
0.6148	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.614	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.614	Remote Similarity	NPD5221	Approved
0.614	Remote Similarity	NPD5222	Approved
0.6121	Remote Similarity	NPD4700	Approved
0.6117	Remote Similarity	NPD4756	Discovery
0.6111	Remote Similarity	NPD6335	Approved
0.6111	Remote Similarity	NPD6313	Approved
0.6111	Remote Similarity	NPD6314	Approved
0.6103	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD8266	Approved
0.6094	Remote Similarity	NPD8267	Approved
0.6094	Remote Similarity	NPD7503	Approved
0.6094	Remote Similarity	NPD8269	Approved
0.6094	Remote Similarity	NPD8268	Approved
0.6087	Remote Similarity	NPD5173	Approved
0.6075	Remote Similarity	NPD5331	Approved
0.6075	Remote Similarity	NPD5332	Approved
0.6071	Remote Similarity	NPD5693	Phase 1
0.6071	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6063	Remote Similarity	NPD4522	Approved
0.6042	Remote Similarity	NPD3197	Phase 1
0.6038	Remote Similarity	NPD4790	Discontinued
0.6036	Remote Similarity	NPD4753	Phase 2
0.6033	Remote Similarity	NPD4729	Approved
0.6033	Remote Similarity	NPD4730	Approved
0.6032	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4697	Phase 3
0.6	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.5984	Remote Similarity	NPD7328	Approved
0.5984	Remote Similarity	NPD7327	Approved
0.5979	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD8033	Approved

Structure

NPC475945 OpenBabel07101718232D 27 28 0 0 1 0 0 0 0 0999 V2000 -4.3464 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 2.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 3.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -1.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2412 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 -2.1692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9860 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -1.4361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8944 -0.4473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7604 0.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7847 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -0.3127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0602 -3.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 1.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 0.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 -0.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 -0.0901 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 -1.6857 1.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 6 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 1 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 12 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 6 0 0 0 17 20 1 1 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575369
ChEMBL	CHEMBL519284
ZINC

Physicochemical Properties

Molecular Weight:	378.17
ALogP:	0.9464
MLogP:	2.89
XLogP:	0.978
# Rotatable Bonds:	11
Polar Surface Area:	110.13
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	27

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