NPASS Natural Product

Natural Product: NPC474775

Natural Product ID:	NPC474775
Common Name:	Umbellacin D
IUPAC Name:
Synonyms:	Umbellacin D
Molecular Formula:	C23H36O7
Standard InCHIKey:	PVGXBCPJSPFGIO-JICKHDCHSA-N
Standard InCHI:	InChI=1S/C23H36O7/c1-14(24)29-12-15(6-7-17(25)21(2,3)27)16-8-10-22(4)18-9-11-23(22,13-30-18)19(16)20(26)28-5/h6,16-19,25,27H,7-13H2,1-5H3/b15-6-/t16-,17?,18+,19+,22-,23+/m1/s1
Canonical SMILES:	COC(=O)[C@@H]1[C@H](CC[C@]2([C@@]31CC[C@@H]2OC3)C)/C(=CCC(C(O)(C)C)O)/COC(=O)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	=	4.2	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 NPC474775 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	140
0.1-0.2	745
0.2-0.3	2643
0.3-0.4	4904
0.4-0.5	10281
0.5-0.6	4398
0.6-0.7	4789
0.7-0.8	2842
0.8-0.85	144
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8857	High Similarity	NPC126691
0.8558	High Similarity	NPC59530
0.8544	High Similarity	NPC258532
0.8447	Intermediate Similarity	NPC140723
0.8447	Intermediate Similarity	NPC36688
0.844	Intermediate Similarity	NPC196931
0.844	Intermediate Similarity	NPC266728
0.844	Intermediate Similarity	NPC49492
0.8426	Intermediate Similarity	NPC312017
0.8426	Intermediate Similarity	NPC9848
0.8384	Intermediate Similarity	NPC250075
0.8378	Intermediate Similarity	NPC475041
0.8367	Intermediate Similarity	NPC30515
0.8349	Intermediate Similarity	NPC474181
0.8349	Intermediate Similarity	NPC123117
0.8333	Intermediate Similarity	NPC218383
0.8318	Intermediate Similarity	NPC475563
0.8318	Intermediate Similarity	NPC475134
0.8318	Intermediate Similarity	NPC5103
0.8304	Intermediate Similarity	NPC474585
0.8283	Intermediate Similarity	NPC81419
0.8283	Intermediate Similarity	NPC179746
0.8273	Intermediate Similarity	NPC106228
0.8273	Intermediate Similarity	NPC190286
0.8273	Intermediate Similarity	NPC138372
0.8269	Intermediate Similarity	NPC475321
0.8269	Intermediate Similarity	NPC474165
0.8269	Intermediate Similarity	NPC69171
0.8265	Intermediate Similarity	NPC51004
0.8257	Intermediate Similarity	NPC469463
0.8257	Intermediate Similarity	NPC469454
0.8257	Intermediate Similarity	NPC469496
0.8257	Intermediate Similarity	NPC962
0.8252	Intermediate Similarity	NPC474327
0.8252	Intermediate Similarity	NPC475099
0.8252	Intermediate Similarity	NPC150923
0.8247	Intermediate Similarity	NPC202672
0.8241	Intermediate Similarity	NPC475668
0.8241	Intermediate Similarity	NPC475480
0.8241	Intermediate Similarity	NPC473921
0.8235	Intermediate Similarity	NPC153792
0.8235	Intermediate Similarity	NPC23364
0.8235	Intermediate Similarity	NPC271387
0.819	Intermediate Similarity	NPC475585
0.819	Intermediate Similarity	NPC474550
0.819	Intermediate Similarity	NPC473577
0.819	Intermediate Similarity	NPC471293
0.8182	Intermediate Similarity	NPC475972
0.8182	Intermediate Similarity	NPC208886
0.8182	Intermediate Similarity	NPC178289
0.8182	Intermediate Similarity	NPC471380
0.8182	Intermediate Similarity	NPC184463
0.8182	Intermediate Similarity	NPC12172
0.8173	Intermediate Similarity	NPC183571
0.8165	Intermediate Similarity	NPC236217
0.8163	Intermediate Similarity	NPC307411
0.8158	Intermediate Similarity	NPC269642
0.8158	Intermediate Similarity	NPC222688
0.8142	Intermediate Similarity	NPC109973
0.8142	Intermediate Similarity	NPC143755
0.8142	Intermediate Similarity	NPC79579
0.8137	Intermediate Similarity	NPC161493
0.8137	Intermediate Similarity	NPC475894
0.8131	Intermediate Similarity	NPC189075
0.8131	Intermediate Similarity	NPC275539
0.8125	Intermediate Similarity	NPC475372
0.8125	Intermediate Similarity	NPC153440
0.8125	Intermediate Similarity	NPC161060
0.8119	Intermediate Similarity	NPC67584
0.8119	Intermediate Similarity	NPC52044
0.8119	Intermediate Similarity	NPC36954
0.8119	Intermediate Similarity	NPC213698
0.8113	Intermediate Similarity	NPC475414
0.8113	Intermediate Similarity	NPC127609
0.8113	Intermediate Similarity	NPC475217
0.8113	Intermediate Similarity	NPC469607
0.8113	Intermediate Similarity	NPC173172
0.8113	Intermediate Similarity	NPC96377
0.8113	Intermediate Similarity	NPC475290
0.81	Intermediate Similarity	NPC476300
0.81	Intermediate Similarity	NPC475912
0.8095	Intermediate Similarity	NPC221421
0.8091	Intermediate Similarity	NPC250109
0.8087	Intermediate Similarity	NPC129992
0.8081	Intermediate Similarity	NPC474761
0.8081	Intermediate Similarity	NPC476004
0.8077	Intermediate Similarity	NPC171759
0.8077	Intermediate Similarity	NPC471412
0.8073	Intermediate Similarity	NPC474750
0.8073	Intermediate Similarity	NPC304180
0.8073	Intermediate Similarity	NPC179798
0.807	Intermediate Similarity	NPC46570
0.8058	Intermediate Similarity	NPC222303
0.8056	Intermediate Similarity	NPC472216
0.8056	Intermediate Similarity	NPC42662
0.8056	Intermediate Similarity	NPC284828
0.8056	Intermediate Similarity	NPC173905
0.8056	Intermediate Similarity	NPC5475
0.8053	Intermediate Similarity	NPC19028
0.8053	Intermediate Similarity	NPC305260
0.8053	Intermediate Similarity	NPC472667
0.8053	Intermediate Similarity	NPC5292
0.8053	Intermediate Similarity	NPC270850
0.8053	Intermediate Similarity	NPC9674
0.8053	Intermediate Similarity	NPC312536
0.8039	Intermediate Similarity	NPC213078
0.8039	Intermediate Similarity	NPC21302
0.8039	Intermediate Similarity	NPC18019
0.8039	Intermediate Similarity	NPC24956
0.8039	Intermediate Similarity	NPC42042
0.8039	Intermediate Similarity	NPC11396
0.8037	Intermediate Similarity	NPC475176
0.8037	Intermediate Similarity	NPC255387
0.8037	Intermediate Similarity	NPC131665
0.8037	Intermediate Similarity	NPC144459
0.8037	Intermediate Similarity	NPC230541
0.8037	Intermediate Similarity	NPC187435
0.8037	Intermediate Similarity	NPC110496
0.8037	Intermediate Similarity	NPC67321
0.8036	Intermediate Similarity	NPC475323
0.8036	Intermediate Similarity	NPC473590
0.8036	Intermediate Similarity	NPC36754
0.8036	Intermediate Similarity	NPC473656
0.802	Intermediate Similarity	NPC127019
0.802	Intermediate Similarity	NPC474035
0.802	Intermediate Similarity	NPC81386
0.8019	Intermediate Similarity	NPC477812
0.8019	Intermediate Similarity	NPC296950
0.8019	Intermediate Similarity	NPC146731
0.8019	Intermediate Similarity	NPC255309
0.8018	Intermediate Similarity	NPC326542
0.8018	Intermediate Similarity	NPC471398
0.8	Intermediate Similarity	NPC476081
0.8	Intermediate Similarity	NPC221282
0.8	Intermediate Similarity	NPC474709
0.8	Intermediate Similarity	NPC471747
0.8	Intermediate Similarity	NPC269530
0.8	Intermediate Similarity	NPC469606
0.8	Intermediate Similarity	NPC280782
0.8	Intermediate Similarity	NPC162973
0.8	Intermediate Similarity	NPC107493
0.8	Intermediate Similarity	NPC207251
0.8	Intermediate Similarity	NPC473928
0.8	Intermediate Similarity	NPC475320
0.8	Intermediate Similarity	NPC31058
0.8	Intermediate Similarity	NPC23967
0.8	Intermediate Similarity	NPC273005
0.7982	Intermediate Similarity	NPC37116
0.7982	Intermediate Similarity	NPC206595
0.7982	Intermediate Similarity	NPC41551
0.7982	Intermediate Similarity	NPC50223
0.7982	Intermediate Similarity	NPC472004
0.7981	Intermediate Similarity	NPC167974
0.7981	Intermediate Similarity	NPC471413
0.7965	Intermediate Similarity	NPC288679
0.7965	Intermediate Similarity	NPC475913
0.7963	Intermediate Similarity	NPC94377
0.7963	Intermediate Similarity	NPC472218
0.7963	Intermediate Similarity	NPC472219
0.7963	Intermediate Similarity	NPC472217
0.7963	Intermediate Similarity	NPC10150
0.7961	Intermediate Similarity	NPC134454
0.7961	Intermediate Similarity	NPC471150
0.7961	Intermediate Similarity	NPC69385
0.7961	Intermediate Similarity	NPC17326
0.7961	Intermediate Similarity	NPC107243
0.7961	Intermediate Similarity	NPC469432
0.7961	Intermediate Similarity	NPC57416
0.7959	Intermediate Similarity	NPC167877
0.7946	Intermediate Similarity	NPC148458
0.7946	Intermediate Similarity	NPC277583
0.7946	Intermediate Similarity	NPC72772
0.7946	Intermediate Similarity	NPC469794
0.7946	Intermediate Similarity	NPC176840
0.7944	Intermediate Similarity	NPC243998
0.7944	Intermediate Similarity	NPC252234
0.7944	Intermediate Similarity	NPC196528
0.7944	Intermediate Similarity	NPC54737
0.7944	Intermediate Similarity	NPC60315
0.7944	Intermediate Similarity	NPC278628
0.7944	Intermediate Similarity	NPC231530
0.7941	Intermediate Similarity	NPC14961
0.7941	Intermediate Similarity	NPC170120
0.7941	Intermediate Similarity	NPC270013
0.7941	Intermediate Similarity	NPC20546
0.7941	Intermediate Similarity	NPC469599
0.7931	Intermediate Similarity	NPC473979
0.7931	Intermediate Similarity	NPC27363
0.7928	Intermediate Similarity	NPC56448
0.7925	Intermediate Similarity	NPC474783
0.7925	Intermediate Similarity	NPC475623
0.7925	Intermediate Similarity	NPC260809
0.7925	Intermediate Similarity	NPC475334
0.7925	Intermediate Similarity	NPC476237
0.7925	Intermediate Similarity	NPC473694
0.7925	Intermediate Similarity	NPC236390
0.7925	Intermediate Similarity	NPC4620
0.7925	Intermediate Similarity	NPC472821
0.7925	Intermediate Similarity	NPC99266
0.7921	Intermediate Similarity	NPC212486

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474775 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	1273
0.2-0.3	3502
0.3-0.4	2657
0.4-0.5	959
0.5-0.6	299
0.6-0.7	220
0.7-0.8	108
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
0.8	Intermediate Similarity	NPD6053	Discontinued
0.7885	Intermediate Similarity	NPD7638	Approved
0.781	Intermediate Similarity	NPD7640	Approved
0.781	Intermediate Similarity	NPD7639	Approved
0.7797	Intermediate Similarity	NPD7507	Approved
0.7778	Intermediate Similarity	NPD6008	Approved
0.7706	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD7319	Approved
0.7573	Intermediate Similarity	NPD6399	Phase 3
0.75	Intermediate Similarity	NPD6371	Approved
0.7477	Intermediate Similarity	NPD7320	Approved
0.7477	Intermediate Similarity	NPD6686	Approved
0.7456	Intermediate Similarity	NPD4632	Approved
0.7455	Intermediate Similarity	NPD6675	Approved
0.7455	Intermediate Similarity	NPD7128	Approved
0.7455	Intermediate Similarity	NPD6402	Approved
0.7455	Intermediate Similarity	NPD5739	Approved
0.7426	Intermediate Similarity	NPD4250	Approved
0.7426	Intermediate Similarity	NPD4251	Approved
0.7411	Intermediate Similarity	NPD6373	Approved
0.7411	Intermediate Similarity	NPD6372	Approved
0.74	Intermediate Similarity	NPD6082	Clinical (unspecified phase)
0.7387	Intermediate Similarity	NPD6412	Phase 2
0.7379	Intermediate Similarity	NPD5785	Approved
0.7379	Intermediate Similarity	NPD46	Approved
0.7379	Intermediate Similarity	NPD6698	Approved
0.7374	Intermediate Similarity	NPD5362	Discontinued
0.7327	Intermediate Similarity	NPD4249	Approved
0.7327	Intermediate Similarity	NPD5786	Approved
0.7321	Intermediate Similarity	NPD6899	Approved
0.7321	Intermediate Similarity	NPD6881	Approved
0.729	Intermediate Similarity	NPD6084	Phase 2
0.729	Intermediate Similarity	NPD6083	Phase 2
0.7281	Intermediate Similarity	NPD6650	Approved
0.7281	Intermediate Similarity	NPD6649	Approved
0.7273	Intermediate Similarity	NPD6435	Approved
0.7273	Intermediate Similarity	NPD7492	Approved
0.7265	Intermediate Similarity	NPD7115	Discovery
0.7264	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD5701	Approved
0.7232	Intermediate Similarity	NPD5697	Approved
0.7227	Intermediate Similarity	NPD6319	Approved
0.7227	Intermediate Similarity	NPD6059	Approved
0.7227	Intermediate Similarity	NPD6054	Approved
0.7222	Intermediate Similarity	NPD4225	Approved
0.7217	Intermediate Similarity	NPD8297	Approved
0.7213	Intermediate Similarity	NPD6616	Approved
0.7203	Intermediate Similarity	NPD7328	Approved
0.7203	Intermediate Similarity	NPD7327	Approved
0.7193	Intermediate Similarity	NPD7290	Approved
0.7193	Intermediate Similarity	NPD7102	Approved
0.7193	Intermediate Similarity	NPD6883	Approved
0.7184	Intermediate Similarity	NPD6903	Approved
0.7182	Intermediate Similarity	NPD7632	Discontinued
0.7172	Intermediate Similarity	NPD5369	Approved
0.7168	Intermediate Similarity	NPD6011	Approved
0.7168	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD8033	Approved
0.7157	Intermediate Similarity	NPD7146	Approved
0.7157	Intermediate Similarity	NPD7521	Approved
0.7157	Intermediate Similarity	NPD7334	Approved
0.7157	Intermediate Similarity	NPD6409	Approved
0.7157	Intermediate Similarity	NPD6684	Approved
0.7157	Intermediate Similarity	NPD5330	Approved
0.7154	Intermediate Similarity	NPD7078	Approved
0.7154	Intermediate Similarity	NPD8293	Discontinued
0.7143	Intermediate Similarity	NPD7983	Approved
0.7143	Intermediate Similarity	NPD7516	Approved
0.713	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD6869	Approved
0.713	Intermediate Similarity	NPD6617	Approved
0.713	Intermediate Similarity	NPD8130	Phase 1
0.713	Intermediate Similarity	NPD6847	Approved
0.7119	Intermediate Similarity	NPD6009	Approved
0.7115	Intermediate Similarity	NPD1695	Approved
0.7115	Intermediate Similarity	NPD6051	Approved
0.7107	Intermediate Similarity	NPD6370	Approved
0.7105	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6013	Approved
0.7105	Intermediate Similarity	NPD6014	Approved
0.7105	Intermediate Similarity	NPD6012	Approved
0.7103	Intermediate Similarity	NPD5695	Phase 3
0.7103	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD4269	Approved
0.71	Intermediate Similarity	NPD4270	Approved
0.7097	Intermediate Similarity	NPD7736	Approved
0.7083	Intermediate Similarity	NPD8294	Approved
0.7083	Intermediate Similarity	NPD8377	Approved
0.7075	Intermediate Similarity	NPD5778	Approved
0.7075	Intermediate Similarity	NPD5779	Approved
0.7071	Intermediate Similarity	NPD4821	Approved
0.7071	Intermediate Similarity	NPD4820	Approved
0.7071	Intermediate Similarity	NPD4819	Approved
0.7071	Intermediate Similarity	NPD5368	Approved
0.7071	Intermediate Similarity	NPD5790	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD4822	Approved
0.7069	Intermediate Similarity	NPD6882	Approved
0.7064	Intermediate Similarity	NPD5696	Approved
0.7049	Intermediate Similarity	NPD7604	Phase 2
0.7025	Intermediate Similarity	NPD8380	Approved
0.7025	Intermediate Similarity	NPD8335	Approved
0.7025	Intermediate Similarity	NPD8378	Approved
0.7025	Intermediate Similarity	NPD6016	Approved
0.7025	Intermediate Similarity	NPD6015	Approved
0.7025	Intermediate Similarity	NPD8379	Approved
0.7025	Intermediate Similarity	NPD8296	Approved
0.7025	Intermediate Similarity	NPD5983	Phase 2
0.7019	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD8133	Approved
0.6983	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD5284	Approved
0.6981	Remote Similarity	NPD5693	Phase 1
0.6981	Remote Similarity	NPD7637	Suspended
0.6981	Remote Similarity	NPD5281	Approved
0.6972	Remote Similarity	NPD4755	Approved
0.6967	Remote Similarity	NPD5988	Approved
0.6961	Remote Similarity	NPD3665	Phase 1
0.6961	Remote Similarity	NPD3666	Approved
0.6961	Remote Similarity	NPD4786	Approved
0.6961	Remote Similarity	NPD3133	Approved
0.6935	Remote Similarity	NPD6336	Discontinued
0.6931	Remote Similarity	NPD3667	Approved
0.6931	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.69	Remote Similarity	NPD4252	Approved
0.6897	Remote Similarity	NPD4634	Approved
0.6897	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD5363	Approved
0.6893	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD5207	Approved
0.6885	Remote Similarity	NPD7503	Approved
0.6885	Remote Similarity	NPD8516	Approved
0.6885	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD8513	Phase 3
0.6885	Remote Similarity	NPD8515	Approved
0.6885	Remote Similarity	NPD8517	Approved
0.6875	Remote Similarity	NPD5211	Phase 2
0.6869	Remote Similarity	NPD4268	Approved
0.6869	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD4271	Approved
0.6863	Remote Similarity	NPD7154	Phase 3
0.6863	Remote Similarity	NPD5332	Approved
0.6863	Remote Similarity	NPD5331	Approved
0.6852	Remote Similarity	NPD5282	Discontinued
0.6847	Remote Similarity	NPD5286	Approved
0.6847	Remote Similarity	NPD4700	Approved
0.6847	Remote Similarity	NPD4696	Approved
0.6847	Remote Similarity	NPD5285	Approved
0.6832	Remote Similarity	NPD4790	Discontinued
0.6827	Remote Similarity	NPD6098	Approved
0.6825	Remote Similarity	NPD6033	Approved
0.6822	Remote Similarity	NPD6411	Approved
0.6822	Remote Similarity	NPD8034	Phase 2
0.6822	Remote Similarity	NPD8035	Phase 2
0.6797	Remote Similarity	NPD7260	Phase 2
0.6796	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD5328	Approved
0.6792	Remote Similarity	NPD6080	Approved
0.6792	Remote Similarity	NPD6673	Approved
0.6792	Remote Similarity	NPD6904	Approved
0.6792	Remote Similarity	NPD4753	Phase 2
0.6786	Remote Similarity	NPD5344	Discontinued
0.6786	Remote Similarity	NPD5223	Approved
0.6777	Remote Similarity	NPD6335	Approved
0.6762	Remote Similarity	NPD7524	Approved
0.6759	Remote Similarity	NPD4202	Approved
0.6754	Remote Similarity	NPD5141	Approved
0.675	Remote Similarity	NPD6274	Approved
0.6744	Remote Similarity	NPD6845	Suspended
0.6731	Remote Similarity	NPD1694	Approved
0.6729	Remote Similarity	NPD7838	Discovery
0.6726	Remote Similarity	NPD5226	Approved
0.6726	Remote Similarity	NPD5225	Approved
0.6726	Remote Similarity	NPD5224	Approved
0.6726	Remote Similarity	NPD4633	Approved
0.6721	Remote Similarity	NPD7100	Approved
0.6721	Remote Similarity	NPD7101	Approved
0.6699	Remote Similarity	NPD6695	Phase 3
0.6698	Remote Similarity	NPD5737	Approved
0.6698	Remote Similarity	NPD6672	Approved
0.6697	Remote Similarity	NPD6001	Approved
0.6694	Remote Similarity	NPD6317	Approved
0.6667	Remote Similarity	NPD4754	Approved
0.6667	Remote Similarity	NPD5175	Approved
0.6667	Remote Similarity	NPD7902	Approved
0.6667	Remote Similarity	NPD3618	Phase 1
0.6667	Remote Similarity	NPD5174	Approved
0.6667	Remote Similarity	NPD6050	Approved
0.6667	Remote Similarity	NPD6079	Approved
0.664	Remote Similarity	NPD6067	Discontinued
0.6639	Remote Similarity	NPD6314	Approved
0.6639	Remote Similarity	NPD6313	Approved
0.6638	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD4629	Approved
0.6636	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD6101	Approved
0.6636	Remote Similarity	NPD5210	Approved
0.6614	Remote Similarity	NPD8074	Phase 3
0.6613	Remote Similarity	NPD6908	Approved
0.6613	Remote Similarity	NPD6909	Approved
0.6607	Remote Similarity	NPD8029	Clinical (unspecified phase)

Structure

NPC474775 OpenBabel07101719522D 30 32 0 0 1 0 0 0 0 0999 V2000 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 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 -1.5388 0.5000 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 -0.9511 -0.3090 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 0.3291 0.7391 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 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 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 1.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 23 1 0 0 0 0 13 30 1 0 0 0 0 14 24 2 0 0 0 0 14 29 1 0 0 0 0 16 15 1 6 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 1 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 1 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 6 0 0 0 23 11 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11611582
ChEMBL	CHEMBL482246
ZINC

Physicochemical Properties

Molecular Weight:	424.25
ALogP:	-0.2846
MLogP:	3.22
XLogP:	1.468
# Rotatable Bonds:	16
Polar Surface Area:	102.29
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	30

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