NPASS Natural Product

Natural Product: NPC474776

Natural Product ID:	NPC474776
Common Name:	Umbellacin F
IUPAC Name:	methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
Synonyms:	Umbellacin F
Molecular Formula:	C23H36O6
Standard InCHIKey:	YGHNFMWREFYWQH-ORVCBHKISA-N
Standard InCHI:	InChI=1S/C23H36O6/c1-15-8-7-9-16(2)21(22(26)28-6)19(12-10-15)18(14-29-17(3)24)11-13-20(25)23(4,5)27/h8,11,19-21,25,27H,2,7,9-10,12-14H2,1,3-6H3/b15-8+,18-11-/t19-,20?,21+/m1/s1
Canonical SMILES:	COC(=O)[C@H]1C(=C)CC/C=C(/CC[C@@H]1/C(=CCC(C(O)(C)C)O)/COC(=O)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
NPO14298	Xenia umbellata	Species	Xeniidae	Eukaryota				PMID[16562830]

Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	=	3.7	ug/ml	11170658

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 NPC474776 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	127
0.1-0.2	742
0.2-0.3	2721
0.3-0.4	5539
0.4-0.5	11153
0.5-0.6	4999
0.6-0.7	4585
0.7-0.8	958
0.8-0.85	57
0.85-0.9	7
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.939	High Similarity	NPC474765
0.8736	High Similarity	NPC475972
0.869	High Similarity	NPC137033
0.8675	High Similarity	NPC11620
0.8621	High Similarity	NPC474761
0.8621	High Similarity	NPC476004
0.8588	High Similarity	NPC164393
0.8523	High Similarity	NPC30515
0.8488	Intermediate Similarity	NPC248602
0.8452	Intermediate Similarity	NPC475842
0.8444	Intermediate Similarity	NPC272050
0.8444	Intermediate Similarity	NPC107476
0.8427	Intermediate Similarity	NPC476049
0.8409	Intermediate Similarity	NPC51004
0.8409	Intermediate Similarity	NPC316228
0.8391	Intermediate Similarity	NPC227379
0.8391	Intermediate Similarity	NPC202672
0.8391	Intermediate Similarity	NPC474471
0.8391	Intermediate Similarity	NPC153805
0.8372	Intermediate Similarity	NPC116575
0.8353	Intermediate Similarity	NPC70424
0.8353	Intermediate Similarity	NPC243618
0.8353	Intermediate Similarity	NPC9868
0.8315	Intermediate Similarity	NPC184463
0.8313	Intermediate Similarity	NPC103634
0.8295	Intermediate Similarity	NPC473564
0.8295	Intermediate Similarity	NPC307411
0.8293	Intermediate Similarity	NPC474341
0.8272	Intermediate Similarity	NPC61863
0.8242	Intermediate Similarity	NPC36954
0.8222	Intermediate Similarity	NPC81419
0.8222	Intermediate Similarity	NPC475912
0.8222	Intermediate Similarity	NPC179746
0.8222	Intermediate Similarity	NPC476300
0.8205	Intermediate Similarity	NPC101622
0.8202	Intermediate Similarity	NPC473448
0.8193	Intermediate Similarity	NPC86971
0.8182	Intermediate Similarity	NPC281516
0.8171	Intermediate Similarity	NPC84360
0.8171	Intermediate Similarity	NPC107668
0.8132	Intermediate Similarity	NPC81386
0.8132	Intermediate Similarity	NPC474035
0.8125	Intermediate Similarity	NPC477085
0.8125	Intermediate Similarity	NPC135703
0.8118	Intermediate Similarity	NPC474291
0.8111	Intermediate Similarity	NPC12172
0.8111	Intermediate Similarity	NPC208886
0.8101	Intermediate Similarity	NPC4299
0.8095	Intermediate Similarity	NPC233377
0.809	Intermediate Similarity	NPC212598
0.809	Intermediate Similarity	NPC474032
0.8085	Intermediate Similarity	NPC475053
0.8068	Intermediate Similarity	NPC179659
0.8049	Intermediate Similarity	NPC110461
0.8049	Intermediate Similarity	NPC12740
0.8046	Intermediate Similarity	NPC21469
0.8046	Intermediate Similarity	NPC474369
0.8043	Intermediate Similarity	NPC14961
0.8043	Intermediate Similarity	NPC270013
0.8023	Intermediate Similarity	NPC52609
0.8023	Intermediate Similarity	NPC1761
0.8022	Intermediate Similarity	NPC212486
0.8	Intermediate Similarity	NPC477086
0.8	Intermediate Similarity	NPC313670
0.8	Intermediate Similarity	NPC477087
0.7957	Intermediate Similarity	NPC476315
0.7955	Intermediate Similarity	NPC234038
0.7955	Intermediate Similarity	NPC122502
0.7931	Intermediate Similarity	NPC14575
0.7931	Intermediate Similarity	NPC196487
0.7931	Intermediate Similarity	NPC474780
0.7931	Intermediate Similarity	NPC72464
0.7917	Intermediate Similarity	NPC474709
0.7912	Intermediate Similarity	NPC219874
0.7907	Intermediate Similarity	NPC475936
0.7907	Intermediate Similarity	NPC89555
0.7889	Intermediate Similarity	NPC295312
0.7865	Intermediate Similarity	NPC477959
0.7841	Intermediate Similarity	NPC474547
0.7841	Intermediate Similarity	NPC329749
0.7841	Intermediate Similarity	NPC197903
0.7841	Intermediate Similarity	NPC471494
0.7841	Intermediate Similarity	NPC99395
0.7835	Intermediate Similarity	NPC474775
0.7831	Intermediate Similarity	NPC271070
0.7826	Intermediate Similarity	NPC320089
0.7816	Intermediate Similarity	NPC250315
0.7816	Intermediate Similarity	NPC170377
0.7816	Intermediate Similarity	NPC23748
0.7816	Intermediate Similarity	NPC231601
0.7816	Intermediate Similarity	NPC53867
0.7802	Intermediate Similarity	NPC473619
0.7791	Intermediate Similarity	NPC52861
0.7791	Intermediate Similarity	NPC325031
0.7791	Intermediate Similarity	NPC474894
0.7789	Intermediate Similarity	NPC187268
0.7778	Intermediate Similarity	NPC476803
0.7778	Intermediate Similarity	NPC472254
0.7778	Intermediate Similarity	NPC177629
0.7778	Intermediate Similarity	NPC58219
0.7778	Intermediate Similarity	NPC473715
0.7778	Intermediate Similarity	NPC477084
0.7766	Intermediate Similarity	NPC473291
0.7766	Intermediate Similarity	NPC473859
0.7765	Intermediate Similarity	NPC89128
0.7765	Intermediate Similarity	NPC477088
0.7753	Intermediate Similarity	NPC474949
0.7753	Intermediate Similarity	NPC475019
0.7742	Intermediate Similarity	NPC71589
0.7742	Intermediate Similarity	NPC303942
0.7742	Intermediate Similarity	NPC57405
0.7738	Intermediate Similarity	NPC7563
0.7738	Intermediate Similarity	NPC116177
0.7738	Intermediate Similarity	NPC320630
0.7738	Intermediate Similarity	NPC40049
0.7727	Intermediate Similarity	NPC82297
0.7727	Intermediate Similarity	NPC476804
0.7717	Intermediate Similarity	NPC473321
0.7711	Intermediate Similarity	NPC324762
0.7708	Intermediate Similarity	NPC474718
0.7701	Intermediate Similarity	NPC474252
0.7692	Intermediate Similarity	NPC115179
0.7692	Intermediate Similarity	NPC106040
0.7692	Intermediate Similarity	NPC92974
0.7684	Intermediate Similarity	NPC40812
0.7674	Intermediate Similarity	NPC200446
0.7667	Intermediate Similarity	NPC186148
0.7667	Intermediate Similarity	NPC231889
0.7667	Intermediate Similarity	NPC86005
0.7667	Intermediate Similarity	NPC160138
0.766	Intermediate Similarity	NPC472469
0.766	Intermediate Similarity	NPC304886
0.766	Intermediate Similarity	NPC475659
0.7653	Intermediate Similarity	NPC474165
0.7653	Intermediate Similarity	NPC69171
0.7653	Intermediate Similarity	NPC4620
0.7653	Intermediate Similarity	NPC475945
0.7653	Intermediate Similarity	NPC475871
0.7647	Intermediate Similarity	NPC267231
0.7647	Intermediate Similarity	NPC93763
0.7647	Intermediate Similarity	NPC108816
0.764	Intermediate Similarity	NPC477018
0.764	Intermediate Similarity	NPC149725
0.764	Intermediate Similarity	NPC261380
0.764	Intermediate Similarity	NPC255307
0.764	Intermediate Similarity	NPC304509
0.764	Intermediate Similarity	NPC100921
0.764	Intermediate Similarity	NPC47958
0.7634	Intermediate Similarity	NPC288240
0.7634	Intermediate Similarity	NPC228451
0.7634	Intermediate Similarity	NPC475838
0.7634	Intermediate Similarity	NPC273579
0.7634	Intermediate Similarity	NPC295204
0.7634	Intermediate Similarity	NPC125674
0.7634	Intermediate Similarity	NPC162205
0.7629	Intermediate Similarity	NPC474742
0.7629	Intermediate Similarity	NPC472753
0.7629	Intermediate Similarity	NPC150923
0.7619	Intermediate Similarity	NPC469880
0.7619	Intermediate Similarity	NPC279537
0.7614	Intermediate Similarity	NPC49208
0.7614	Intermediate Similarity	NPC69469
0.7609	Intermediate Similarity	NPC475855
0.7609	Intermediate Similarity	NPC475748
0.7604	Intermediate Similarity	NPC473326
0.7604	Intermediate Similarity	NPC83895
0.7604	Intermediate Similarity	NPC222303
0.7604	Intermediate Similarity	NPC187761
0.7604	Intermediate Similarity	NPC161855
0.759	Intermediate Similarity	NPC140287
0.7586	Intermediate Similarity	NPC471325
0.7586	Intermediate Similarity	NPC79277
0.7586	Intermediate Similarity	NPC14203
0.7586	Intermediate Similarity	NPC112868
0.7586	Intermediate Similarity	NPC229584
0.7586	Intermediate Similarity	NPC475481
0.7582	Intermediate Similarity	NPC309656
0.7579	Intermediate Similarity	NPC279621
0.7579	Intermediate Similarity	NPC54731
0.7576	Intermediate Similarity	NPC220964
0.7576	Intermediate Similarity	NPC475676
0.7558	Intermediate Similarity	NPC209995
0.7558	Intermediate Similarity	NPC471537
0.7558	Intermediate Similarity	NPC470239
0.7558	Intermediate Similarity	NPC470244
0.7558	Intermediate Similarity	NPC139712
0.7556	Intermediate Similarity	NPC469483
0.7556	Intermediate Similarity	NPC198314
0.7556	Intermediate Similarity	NPC112685
0.7556	Intermediate Similarity	NPC261721
0.7556	Intermediate Similarity	NPC261253
0.7556	Intermediate Similarity	NPC475581
0.7556	Intermediate Similarity	NPC231096
0.7556	Intermediate Similarity	NPC309211
0.7556	Intermediate Similarity	NPC475461
0.7556	Intermediate Similarity	NPC232555
0.7556	Intermediate Similarity	NPC142117
0.7556	Intermediate Similarity	NPC477010
0.7556	Intermediate Similarity	NPC476015
0.7556	Intermediate Similarity	NPC47937

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474776 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	132
0.1-0.2	1320
0.2-0.3	3490
0.3-0.4	2650
0.4-0.5	1012
0.5-0.6	405
0.6-0.7	113
0.7-0.8	37
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8202	Intermediate Similarity	NPD6698	Approved
0.8202	Intermediate Similarity	NPD46	Approved
0.7912	Intermediate Similarity	NPD7983	Approved
0.7614	Intermediate Similarity	NPD7154	Phase 3
0.7614	Intermediate Similarity	NPD5362	Discontinued
0.7447	Intermediate Similarity	NPD5778	Approved
0.7447	Intermediate Similarity	NPD5779	Approved
0.7419	Intermediate Similarity	NPD7838	Discovery
0.7386	Intermediate Similarity	NPD5369	Approved
0.7363	Intermediate Similarity	NPD5786	Approved
0.7303	Intermediate Similarity	NPD4270	Approved
0.7303	Intermediate Similarity	NPD6435	Approved
0.7303	Intermediate Similarity	NPD4269	Approved
0.7273	Intermediate Similarity	NPD4819	Approved
0.7273	Intermediate Similarity	NPD4821	Approved
0.7273	Intermediate Similarity	NPD4822	Approved
0.7273	Intermediate Similarity	NPD5790	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4820	Approved
0.7255	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD6082	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5784	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD5785	Approved
0.7212	Intermediate Similarity	NPD6371	Approved
0.7128	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD6101	Approved
0.7097	Intermediate Similarity	NPD4250	Approved
0.7097	Intermediate Similarity	NPD4251	Approved
0.7079	Intermediate Similarity	NPD5368	Approved
0.7079	Intermediate Similarity	NPD4252	Approved
0.7071	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD5363	Approved
0.7045	Intermediate Similarity	NPD4271	Approved
0.7045	Intermediate Similarity	NPD4268	Approved
0.7041	Intermediate Similarity	NPD7839	Suspended
0.7033	Intermediate Similarity	NPD5332	Approved
0.7033	Intermediate Similarity	NPD5331	Approved
0.7019	Intermediate Similarity	NPD6686	Approved
0.7	Intermediate Similarity	NPD4790	Discontinued
0.6989	Remote Similarity	NPD4249	Approved
0.6981	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD6411	Approved
0.6939	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD5344	Discontinued
0.6916	Remote Similarity	NPD6053	Discontinued
0.6914	Remote Similarity	NPD3197	Phase 1
0.69	Remote Similarity	NPD7638	Approved
0.6897	Remote Similarity	NPD8039	Approved
0.6832	Remote Similarity	NPD7640	Approved
0.6832	Remote Similarity	NPD7639	Approved
0.6829	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD1695	Approved
0.6739	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD4225	Approved
0.6726	Remote Similarity	NPD8516	Approved
0.6726	Remote Similarity	NPD8517	Approved
0.6726	Remote Similarity	NPD8515	Approved
0.6726	Remote Similarity	NPD8513	Phase 3
0.6667	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6110	Phase 1
0.6633	Remote Similarity	NPD7637	Suspended
0.6632	Remote Similarity	NPD6422	Discontinued
0.6566	Remote Similarity	NPD6399	Phase 3
0.6548	Remote Similarity	NPD7331	Phase 2
0.6518	Remote Similarity	NPD7115	Discovery
0.6506	Remote Similarity	NPD7909	Approved
0.6505	Remote Similarity	NPD6648	Approved
0.6481	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD8074	Phase 3
0.6429	Remote Similarity	NPD5370	Suspended
0.6421	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD5209	Approved
0.6373	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD7507	Approved
0.6354	Remote Similarity	NPD1694	Approved
0.6341	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD5282	Discontinued
0.6337	Remote Similarity	NPD7748	Approved
0.6311	Remote Similarity	NPD6084	Phase 2
0.6311	Remote Similarity	NPD6083	Phase 2
0.63	Remote Similarity	NPD7515	Phase 2
0.63	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6293	Remote Similarity	NPD8444	Approved
0.625	Remote Similarity	NPD4786	Approved
0.6235	Remote Similarity	NPD7341	Phase 2
0.6226	Remote Similarity	NPD7632	Discontinued
0.6224	Remote Similarity	NPD7524	Approved
0.6218	Remote Similarity	NPD8273	Phase 1
0.6218	Remote Similarity	NPD8451	Approved
0.6211	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD3667	Approved
0.6204	Remote Similarity	NPD7128	Approved
0.6204	Remote Similarity	NPD5739	Approved
0.6204	Remote Similarity	NPD6675	Approved
0.6204	Remote Similarity	NPD6402	Approved
0.6203	Remote Similarity	NPD4266	Approved
0.6203	Remote Similarity	NPD3195	Phase 2
0.6203	Remote Similarity	NPD3196	Approved
0.6203	Remote Similarity	NPD3194	Approved
0.6198	Remote Similarity	NPD7319	Approved
0.6196	Remote Similarity	NPD4756	Discovery
0.6186	Remote Similarity	NPD7642	Approved
0.6186	Remote Similarity	NPD7830	Approved
0.6186	Remote Similarity	NPD7829	Approved
0.6167	Remote Similarity	NPD8448	Approved
0.6154	Remote Similarity	NPD7902	Approved
0.6147	Remote Similarity	NPD6412	Phase 2
0.6146	Remote Similarity	NPD6695	Phase 3
0.6126	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD6421	Discontinued
0.6122	Remote Similarity	NPD5330	Approved
0.6122	Remote Similarity	NPD7146	Approved
0.6122	Remote Similarity	NPD7334	Approved
0.6122	Remote Similarity	NPD6409	Approved
0.6122	Remote Similarity	NPD7521	Approved
0.6122	Remote Similarity	NPD6684	Approved
0.6117	Remote Similarity	NPD5695	Phase 3
0.6106	Remote Similarity	NPD8133	Approved
0.6106	Remote Similarity	NPD4632	Approved
0.61	Remote Similarity	NPD6051	Approved
0.6091	Remote Similarity	NPD7320	Approved
0.6091	Remote Similarity	NPD6881	Approved
0.6091	Remote Similarity	NPD6899	Approved
0.6087	Remote Similarity	NPD6933	Approved
0.6082	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6076	Remote Similarity	NPD3172	Approved
0.6071	Remote Similarity	NPD368	Approved
0.6071	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD2204	Approved
0.6036	Remote Similarity	NPD6372	Approved
0.6036	Remote Similarity	NPD6373	Approved
0.6034	Remote Similarity	NPD7641	Discontinued
0.6026	Remote Similarity	NPD6927	Phase 3
0.6024	Remote Similarity	NPD3198	Approved
0.6018	Remote Similarity	NPD8297	Approved
0.6016	Remote Similarity	NPD8392	Approved
0.6016	Remote Similarity	NPD8390	Approved
0.6016	Remote Similarity	NPD8391	Approved
0.6	Remote Similarity	NPD8340	Approved
0.6	Remote Similarity	NPD5737	Approved
0.6	Remote Similarity	NPD3728	Approved
0.6	Remote Similarity	NPD6903	Approved
0.6	Remote Similarity	NPD8299	Approved
0.6	Remote Similarity	NPD8342	Approved
0.6	Remote Similarity	NPD6672	Approved
0.6	Remote Similarity	NPD5701	Approved
0.6	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3730	Approved
0.6	Remote Similarity	NPD8341	Approved
0.6	Remote Similarity	NPD5697	Approved
0.6	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.5982	Remote Similarity	NPD7290	Approved
0.5982	Remote Similarity	NPD6883	Approved
0.5982	Remote Similarity	NPD7102	Approved
0.598	Remote Similarity	NPD5693	Phase 1
0.5957	Remote Similarity	NPD3732	Approved
0.5946	Remote Similarity	NPD6011	Approved
0.5943	Remote Similarity	NPD5696	Approved
0.5941	Remote Similarity	NPD5328	Approved
0.5932	Remote Similarity	NPD6319	Approved
0.593	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD6617	Approved
0.5929	Remote Similarity	NPD6847	Approved
0.5929	Remote Similarity	NPD8130	Phase 1
0.5929	Remote Similarity	NPD6649	Approved
0.5929	Remote Similarity	NPD6869	Approved
0.5929	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD6650	Approved
0.5918	Remote Similarity	NPD3665	Phase 1
0.5918	Remote Similarity	NPD3666	Approved
0.5918	Remote Similarity	NPD3133	Approved
0.5918	Remote Similarity	NPD5766	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD6008	Approved
0.5904	Remote Similarity	NPD6109	Phase 1
0.59	Remote Similarity	NPD7750	Discontinued
0.5897	Remote Similarity	NPD7328	Approved
0.5897	Remote Similarity	NPD7327	Approved
0.5893	Remote Similarity	NPD6013	Approved
0.5893	Remote Similarity	NPD6012	Approved
0.5893	Remote Similarity	NPD6014	Approved
0.5893	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD8033	Approved
0.5877	Remote Similarity	NPD6882	Approved
0.5872	Remote Similarity	NPD6647	Phase 2
0.587	Remote Similarity	NPD6926	Approved
0.587	Remote Similarity	NPD6924	Approved
0.5865	Remote Similarity	NPD7900	Approved
0.5865	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.5856	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5847	Remote Similarity	NPD7516	Approved
0.5841	Remote Similarity	NPD6420	Discontinued
0.584	Remote Similarity	NPD7260	Phase 2
0.5833	Remote Similarity	NPD7514	Phase 3
0.5833	Remote Similarity	NPD7332	Phase 2
0.5833	Remote Similarity	NPD6931	Approved
0.5833	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD6930	Phase 2

Structure

NPC474776 OpenBabel07101719522D 29 29 0 0 1 0 0 0 0 0999 V2000 -3.1510 -2.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 -1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 0.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2061 -0.7158 0.0000 C 0 0 3 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 0.9084 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -4.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -1.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 1.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 0.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -2.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 16 21 1 0 0 0 0 17 24 2 0 0 0 0 17 29 1 0 0 0 0 19 18 1 1 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 6 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11596661
ChEMBL	CHEMBL482247
ZINC

Physicochemical Properties

Molecular Weight:	408.25
ALogP:	1.9756
MLogP:	3.33
XLogP:	2.586
# Rotatable Bonds:	16
Polar Surface Area:	93.06
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	29

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