NPASS Natural Product

Natural Product: NPC473455

Natural Product ID:	NPC473455
Common Name:	(+)-Miliusane Xiv/Xv
IUPAC Name:	[(1R,5R,9S)-1-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
Synonyms:	(+)-Miliusane XIV/XV
Molecular Formula:	C20H26O6
Standard InCHIKey:	UPJWEYWAFSPGPI-AASRCKSBSA-N
Standard InCHI:	InChI=1S/C20H26O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15-16,18,22H,1,5,7,10-11H2,2-4H3/b13-9+/t15-,16?,18-,20+/m1/s1
Canonical SMILES:	C/C(=C[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC(C(=C)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
NPO22093	Miliusa sinensis	Species	Annonaceae	Eukaryota	dried leaves, twigs, and flowers	Vietnam		PMID[16420055]

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
NPT91	Cell Line	KB	Homo sapiens	IC50	=	5280	nM	10096871
NPT1851	Cell Line	Col2	Homo sapiens	IC50	=	5360	nM	17027268
NPT1034	Cell Line	Lu1	Homo sapiens	IC50	=	7460	nM	DrugMatrix in vitro pharmacology data
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	10060	nM	PubChem BioAssay data set
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	27620	nM	22264149

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 NPC473455 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	107
0.1-0.2	735
0.2-0.3	3162
0.3-0.4	6080
0.4-0.5	10960
0.5-0.6	5492
0.6-0.7	3577
0.7-0.8	750
0.8-0.85	16
0.85-0.9	2
0.9-0.95	4
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9881	High Similarity	NPC87306
0.9643	High Similarity	NPC473248
0.9545	High Similarity	NPC214694
0.9529	High Similarity	NPC153570
0.9405	High Similarity	NPC155873
0.9286	High Similarity	NPC219966
0.9286	High Similarity	NPC163615
0.9286	High Similarity	NPC38569
0.8977	High Similarity	NPC78008
0.8941	High Similarity	NPC52923
0.8488	Intermediate Similarity	NPC275507
0.8211	Intermediate Similarity	NPC21302
0.8211	Intermediate Similarity	NPC11396
0.8125	Intermediate Similarity	NPC134454
0.8125	Intermediate Similarity	NPC17326
0.8105	Intermediate Similarity	NPC477922
0.8105	Intermediate Similarity	NPC471142
0.8081	Intermediate Similarity	NPC110989
0.8065	Intermediate Similarity	NPC71533
0.8065	Intermediate Similarity	NPC106510
0.8041	Intermediate Similarity	NPC23364
0.8041	Intermediate Similarity	NPC141191
0.8022	Intermediate Similarity	NPC478112
0.8021	Intermediate Similarity	NPC477921
0.8021	Intermediate Similarity	NPC185553
0.8	Intermediate Similarity	NPC203659
0.798	Intermediate Similarity	NPC235369
0.798	Intermediate Similarity	NPC225353
0.7979	Intermediate Similarity	NPC473321
0.7957	Intermediate Similarity	NPC295312
0.7938	Intermediate Similarity	NPC169205
0.7912	Intermediate Similarity	NPC21469
0.7912	Intermediate Similarity	NPC470755
0.7895	Intermediate Similarity	NPC273579
0.7895	Intermediate Similarity	NPC288240
0.7895	Intermediate Similarity	NPC295204
0.7895	Intermediate Similarity	NPC162205
0.7872	Intermediate Similarity	NPC179394
0.7872	Intermediate Similarity	NPC475855
0.7872	Intermediate Similarity	NPC144133
0.7872	Intermediate Similarity	NPC473619
0.7865	Intermediate Similarity	NPC474980
0.7849	Intermediate Similarity	NPC475819
0.7849	Intermediate Similarity	NPC473715
0.7826	Intermediate Similarity	NPC278283
0.7802	Intermediate Similarity	NPC158756
0.7789	Intermediate Similarity	NPC233437
0.7789	Intermediate Similarity	NPC472705
0.7789	Intermediate Similarity	NPC207641
0.7778	Intermediate Similarity	NPC288876
0.7766	Intermediate Similarity	NPC474032
0.7755	Intermediate Similarity	NPC70145
0.7755	Intermediate Similarity	NPC91695
0.7755	Intermediate Similarity	NPC40812
0.7742	Intermediate Similarity	NPC160138
0.7732	Intermediate Similarity	NPC275960
0.7732	Intermediate Similarity	NPC193645
0.7732	Intermediate Similarity	NPC48803
0.7732	Intermediate Similarity	NPC90121
0.7727	Intermediate Similarity	NPC127526
0.7727	Intermediate Similarity	NPC108816
0.7727	Intermediate Similarity	NPC93763
0.7723	Intermediate Similarity	NPC472755
0.7723	Intermediate Similarity	NPC475871
0.7723	Intermediate Similarity	NPC475945
0.7708	Intermediate Similarity	NPC475912
0.77	Intermediate Similarity	NPC472753
0.77	Intermediate Similarity	NPC171759
0.7692	Intermediate Similarity	NPC169575
0.7692	Intermediate Similarity	NPC250315
0.7692	Intermediate Similarity	NPC116543
0.7692	Intermediate Similarity	NPC40746
0.7677	Intermediate Similarity	NPC261377
0.7677	Intermediate Similarity	NPC255592
0.7677	Intermediate Similarity	NPC471144
0.7677	Intermediate Similarity	NPC83895
0.7677	Intermediate Similarity	NPC187761
0.7677	Intermediate Similarity	NPC308567
0.7667	Intermediate Similarity	NPC297440
0.766	Intermediate Similarity	NPC476805
0.766	Intermediate Similarity	NPC119740
0.766	Intermediate Similarity	NPC202672
0.766	Intermediate Similarity	NPC150063
0.7653	Intermediate Similarity	NPC473859
0.7653	Intermediate Similarity	NPC230800
0.7647	Intermediate Similarity	NPC100487
0.7634	Intermediate Similarity	NPC469910
0.7629	Intermediate Similarity	NPC475832
0.7629	Intermediate Similarity	NPC475927
0.7629	Intermediate Similarity	NPC474035
0.7629	Intermediate Similarity	NPC81386
0.7629	Intermediate Similarity	NPC469632
0.7624	Intermediate Similarity	NPC472754
0.7624	Intermediate Similarity	NPC474747
0.7624	Intermediate Similarity	NPC149371
0.7619	Intermediate Similarity	NPC5103
0.7614	Intermediate Similarity	NPC7563
0.7614	Intermediate Similarity	NPC116177
0.7614	Intermediate Similarity	NPC320630
0.7609	Intermediate Similarity	NPC31086
0.7609	Intermediate Similarity	NPC32676
0.7609	Intermediate Similarity	NPC472958
0.7609	Intermediate Similarity	NPC472957
0.7609	Intermediate Similarity	NPC474251
0.7604	Intermediate Similarity	NPC30515
0.7604	Intermediate Similarity	NPC261607
0.7604	Intermediate Similarity	NPC284185
0.7604	Intermediate Similarity	NPC111114
0.7604	Intermediate Similarity	NPC300312
0.76	Intermediate Similarity	NPC306856
0.7596	Intermediate Similarity	NPC89171
0.7596	Intermediate Similarity	NPC476802
0.7576	Intermediate Similarity	NPC245521
0.7576	Intermediate Similarity	NPC474343
0.7576	Intermediate Similarity	NPC471462
0.7553	Intermediate Similarity	NPC72513
0.7551	Intermediate Similarity	NPC36954
0.7551	Intermediate Similarity	NPC14961
0.7551	Intermediate Similarity	NPC304886
0.7551	Intermediate Similarity	NPC270013
0.7551	Intermediate Similarity	NPC475659
0.7528	Intermediate Similarity	NPC267231
0.7527	Intermediate Similarity	NPC125290
0.7527	Intermediate Similarity	NPC261380
0.7526	Intermediate Similarity	NPC81419
0.7526	Intermediate Similarity	NPC475838
0.7526	Intermediate Similarity	NPC125674
0.7526	Intermediate Similarity	NPC469692
0.7526	Intermediate Similarity	NPC469645
0.7526	Intermediate Similarity	NPC228451
0.7526	Intermediate Similarity	NPC179746
0.7525	Intermediate Similarity	NPC244456
0.7525	Intermediate Similarity	NPC47880
0.7525	Intermediate Similarity	NPC469657
0.7525	Intermediate Similarity	NPC474742
0.7525	Intermediate Similarity	NPC185141
0.7525	Intermediate Similarity	NPC128733
0.7525	Intermediate Similarity	NPC110443
0.7525	Intermediate Similarity	NPC133907
0.7525	Intermediate Similarity	NPC46998
0.75	Intermediate Similarity	NPC318468
0.75	Intermediate Similarity	NPC161045
0.75	Intermediate Similarity	NPC51004
0.75	Intermediate Similarity	NPC253144
0.75	Intermediate Similarity	NPC476004
0.75	Intermediate Similarity	NPC474761
0.75	Intermediate Similarity	NPC474232
0.75	Intermediate Similarity	NPC300584
0.75	Intermediate Similarity	NPC473390
0.75	Intermediate Similarity	NPC16488
0.75	Intermediate Similarity	NPC131669
0.75	Intermediate Similarity	NPC145666
0.7477	Intermediate Similarity	NPC66108
0.7476	Intermediate Similarity	NPC472756
0.7476	Intermediate Similarity	NPC296950
0.7476	Intermediate Similarity	NPC474741
0.7476	Intermediate Similarity	NPC220964
0.7476	Intermediate Similarity	NPC475676
0.7476	Intermediate Similarity	NPC309190
0.7476	Intermediate Similarity	NPC146731
0.7475	Intermediate Similarity	NPC126156
0.7475	Intermediate Similarity	NPC202833
0.7475	Intermediate Similarity	NPC476315
0.7474	Intermediate Similarity	NPC476803
0.7473	Intermediate Similarity	NPC24417
0.7471	Intermediate Similarity	NPC114727
0.7471	Intermediate Similarity	NPC476590
0.7453	Intermediate Similarity	NPC41551
0.7449	Intermediate Similarity	NPC303942
0.7449	Intermediate Similarity	NPC167219
0.7449	Intermediate Similarity	NPC474247
0.7449	Intermediate Similarity	NPC57405
0.7449	Intermediate Similarity	NPC121825
0.7449	Intermediate Similarity	NPC53685
0.7447	Intermediate Similarity	NPC316426
0.7447	Intermediate Similarity	NPC475461
0.7447	Intermediate Similarity	NPC477010
0.7447	Intermediate Similarity	NPC284902
0.7447	Intermediate Similarity	NPC122502
0.7447	Intermediate Similarity	NPC315395
0.7447	Intermediate Similarity	NPC305475
0.7447	Intermediate Similarity	NPC309211
0.7447	Intermediate Similarity	NPC112685
0.7447	Intermediate Similarity	NPC261721
0.7444	Intermediate Similarity	NPC475210
0.7444	Intermediate Similarity	NPC473981
0.7444	Intermediate Similarity	NPC473980
0.7429	Intermediate Similarity	NPC275539
0.7429	Intermediate Similarity	NPC189075
0.7429	Intermediate Similarity	NPC264819
0.7426	Intermediate Similarity	NPC280963
0.7426	Intermediate Similarity	NPC54705
0.7426	Intermediate Similarity	NPC174314
0.7426	Intermediate Similarity	NPC475949
0.7423	Intermediate Similarity	NPC184463
0.7423	Intermediate Similarity	NPC70595
0.7423	Intermediate Similarity	NPC74103
0.7423	Intermediate Similarity	NPC12172
0.7423	Intermediate Similarity	NPC208886
0.7423	Intermediate Similarity	NPC20713

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473455 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	123
0.1-0.2	1235
0.2-0.3	3720
0.3-0.4	2777
0.4-0.5	859
0.5-0.6	308
0.6-0.7	131
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7732	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5785	Approved
0.7204	Intermediate Similarity	NPD5209	Approved
0.713	Intermediate Similarity	NPD6371	Approved
0.7083	Intermediate Similarity	NPD5786	Approved
0.7071	Intermediate Similarity	NPD7983	Approved
0.7	Intermediate Similarity	NPD5779	Approved
0.7	Intermediate Similarity	NPD5778	Approved
0.699	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.699	Remote Similarity	NPD4225	Approved
0.6979	Remote Similarity	NPD1694	Approved
0.6979	Remote Similarity	NPD5363	Approved
0.697	Remote Similarity	NPD6698	Approved
0.697	Remote Similarity	NPD46	Approved
0.6931	Remote Similarity	NPD5282	Discontinued
0.6809	Remote Similarity	NPD4252	Approved
0.6774	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD6110	Phase 1
0.6762	Remote Similarity	NPD7640	Approved
0.6762	Remote Similarity	NPD7639	Approved
0.6735	Remote Similarity	NPD4249	Approved
0.6733	Remote Similarity	NPD7637	Suspended
0.6701	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4250	Approved
0.6667	Remote Similarity	NPD4270	Approved
0.6667	Remote Similarity	NPD4251	Approved
0.6667	Remote Similarity	NPD4269	Approved
0.6667	Remote Similarity	NPD7638	Approved
0.6636	Remote Similarity	NPD6686	Approved
0.6635	Remote Similarity	NPD7839	Suspended
0.6634	Remote Similarity	NPD7838	Discovery
0.6633	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD7115	Discovery
0.6591	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD6411	Approved
0.6525	Remote Similarity	NPD8516	Approved
0.6525	Remote Similarity	NPD8517	Approved
0.6525	Remote Similarity	NPD8515	Approved
0.6525	Remote Similarity	NPD8513	Phase 3
0.6495	Remote Similarity	NPD6435	Approved
0.6495	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.646	Remote Similarity	NPD6649	Approved
0.646	Remote Similarity	NPD6650	Approved
0.6458	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD8039	Approved
0.6441	Remote Similarity	NPD6319	Approved
0.6429	Remote Similarity	NPD7154	Phase 3
0.6408	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD6053	Discontinued
0.6396	Remote Similarity	NPD5697	Approved
0.6392	Remote Similarity	NPD5369	Approved
0.6373	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD5370	Suspended
0.6373	Remote Similarity	NPD6101	Approved
0.6364	Remote Similarity	NPD7492	Approved
0.6348	Remote Similarity	NPD4632	Approved
0.6346	Remote Similarity	NPD6399	Phase 3
0.6339	Remote Similarity	NPD6011	Approved
0.6339	Remote Similarity	NPD6881	Approved
0.6339	Remote Similarity	NPD6899	Approved
0.6316	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD4756	Discovery
0.6311	Remote Similarity	NPD6616	Approved
0.6306	Remote Similarity	NPD6008	Approved
0.6303	Remote Similarity	NPD6054	Approved
0.63	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD5368	Approved
0.6283	Remote Similarity	NPD6014	Approved
0.6283	Remote Similarity	NPD6372	Approved
0.6283	Remote Similarity	NPD6013	Approved
0.6283	Remote Similarity	NPD6373	Approved
0.6283	Remote Similarity	NPD6012	Approved
0.6263	Remote Similarity	NPD5362	Discontinued
0.6262	Remote Similarity	NPD7902	Approved
0.626	Remote Similarity	NPD8074	Phase 3
0.626	Remote Similarity	NPD7078	Approved
0.625	Remote Similarity	NPD4271	Approved
0.625	Remote Similarity	NPD6016	Approved
0.625	Remote Similarity	NPD6015	Approved
0.625	Remote Similarity	NPD4268	Approved
0.6239	Remote Similarity	NPD5344	Discontinued
0.6228	Remote Similarity	NPD7102	Approved
0.6228	Remote Similarity	NPD7290	Approved
0.6228	Remote Similarity	NPD6883	Approved
0.6228	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD1695	Approved
0.621	Remote Similarity	NPD7736	Approved
0.6198	Remote Similarity	NPD6370	Approved
0.6198	Remote Similarity	NPD5988	Approved
0.6195	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.619	Remote Similarity	NPD7260	Phase 2
0.6186	Remote Similarity	NPD6009	Approved
0.6182	Remote Similarity	NPD7632	Discontinued
0.6182	Remote Similarity	NPD5211	Phase 2
0.618	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD6847	Approved
0.6174	Remote Similarity	NPD8130	Phase 1
0.6174	Remote Similarity	NPD6617	Approved
0.6174	Remote Similarity	NPD6869	Approved
0.6161	Remote Similarity	NPD5048	Discontinued
0.6161	Remote Similarity	NPD7128	Approved
0.6161	Remote Similarity	NPD6675	Approved
0.6161	Remote Similarity	NPD5739	Approved
0.6161	Remote Similarity	NPD6402	Approved
0.6148	Remote Similarity	NPD7642	Approved
0.614	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD4820	Approved
0.6122	Remote Similarity	NPD4819	Approved
0.6122	Remote Similarity	NPD4821	Approved
0.6122	Remote Similarity	NPD4822	Approved
0.6121	Remote Similarity	NPD6882	Approved
0.6121	Remote Similarity	NPD8297	Approved
0.6116	Remote Similarity	NPD5983	Phase 2
0.6111	Remote Similarity	NPD7331	Phase 2
0.6106	Remote Similarity	NPD5701	Approved
0.6095	Remote Similarity	NPD6079	Approved
0.6092	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD4634	Approved
0.6077	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD5141	Approved
0.6053	Remote Similarity	NPD7320	Approved
0.605	Remote Similarity	NPD7500	Approved
0.6033	Remote Similarity	NPD6059	Approved
0.6032	Remote Similarity	NPD7319	Approved
0.6019	Remote Similarity	NPD5222	Approved
0.6019	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD5221	Approved
0.6019	Remote Similarity	NPD4697	Phase 3
0.6016	Remote Similarity	NPD7604	Phase 2
0.6016	Remote Similarity	NPD7829	Approved
0.6016	Remote Similarity	NPD8328	Phase 3
0.6016	Remote Similarity	NPD7830	Approved
0.6	Remote Similarity	NPD8293	Discontinued
0.6	Remote Similarity	NPD6648	Approved
0.6	Remote Similarity	NPD5286	Approved
0.6	Remote Similarity	NPD4696	Approved
0.6	Remote Similarity	NPD5285	Approved
0.5984	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.5982	Remote Similarity	NPD6647	Phase 2
0.5981	Remote Similarity	NPD7900	Approved
0.5981	Remote Similarity	NPD7748	Approved
0.5981	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.598	Remote Similarity	NPD1696	Phase 3
0.5965	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD6412	Phase 2
0.5963	Remote Similarity	NPD6083	Phase 2
0.5963	Remote Similarity	NPD5173	Approved
0.5963	Remote Similarity	NPD6084	Phase 2
0.5946	Remote Similarity	NPD5223	Approved
0.5943	Remote Similarity	NPD7515	Phase 2
0.5943	Remote Similarity	NPD5284	Approved
0.5943	Remote Similarity	NPD5281	Approved
0.5941	Remote Similarity	NPD5331	Approved
0.5941	Remote Similarity	NPD5332	Approved
0.5926	Remote Similarity	NPD5695	Phase 3
0.5922	Remote Similarity	NPD7521	Approved
0.5922	Remote Similarity	NPD7146	Approved
0.5922	Remote Similarity	NPD6409	Approved
0.5922	Remote Similarity	NPD5330	Approved
0.5922	Remote Similarity	NPD6684	Approved
0.5922	Remote Similarity	NPD7334	Approved
0.5922	Remote Similarity	NPD3618	Phase 1
0.592	Remote Similarity	NPD6336	Discontinued
0.592	Remote Similarity	NPD7507	Approved
0.5917	Remote Similarity	NPD6317	Approved
0.5909	Remote Similarity	NPD5696	Approved
0.5905	Remote Similarity	NPD5328	Approved
0.59	Remote Similarity	NPD4790	Discontinued
0.5897	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD4633	Approved
0.5893	Remote Similarity	NPD5225	Approved
0.5893	Remote Similarity	NPD5224	Approved
0.5893	Remote Similarity	NPD5226	Approved
0.5891	Remote Similarity	NPD6845	Suspended
0.5889	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD3666	Approved
0.5882	Remote Similarity	NPD6010	Discontinued
0.5882	Remote Similarity	NPD3665	Phase 1
0.5882	Remote Similarity	NPD3133	Approved
0.5868	Remote Similarity	NPD7641	Discontinued
0.5868	Remote Similarity	NPD6314	Approved
0.5868	Remote Similarity	NPD6313	Approved
0.5868	Remote Similarity	NPD6335	Approved
0.5865	Remote Similarity	NPD3573	Approved
0.5854	Remote Similarity	NPD8444	Approved
0.5843	Remote Similarity	NPD4191	Approved
0.5843	Remote Similarity	NPD4194	Approved
0.5843	Remote Similarity	NPD4192	Approved
0.5843	Remote Similarity	NPD4193	Approved
0.5841	Remote Similarity	NPD5174	Approved
0.5841	Remote Similarity	NPD5175	Approved
0.5833	Remote Similarity	NPD6868	Approved
0.5833	Remote Similarity	NPD6274	Approved
0.582	Remote Similarity	NPD7101	Approved
0.582	Remote Similarity	NPD7100	Approved
0.5818	Remote Similarity	NPD4755	Approved
0.581	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.581	Remote Similarity	NPD5737	Approved

Structure

NPC473455 OpenBabel07101719142D 26 27 0 0 1 0 0 0 0 0999 V2000 -3.5509 3.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 5.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 4.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8567 4.2956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4487 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3147 4.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 4.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 2.8364 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 12 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 14 21 2 0 0 0 0 14 25 1 0 0 0 0 15 25 1 6 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 6 0 0 0 18 26 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 10 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11667673
ChEMBL	CHEMBL437511
ZINC

Physicochemical Properties

Molecular Weight:	362.17
ALogP:	0.8834
MLogP:	3
XLogP:	1.011
# Rotatable Bonds:	11
Polar Surface Area:	89.9
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	26

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