NPASS Natural Product

Natural Product: NPC474953

Natural Product ID:	NPC474953
Common Name:	Lycoricidine Triacetate
IUPAC Name:	[(2S,3R,4S,4aR)-3,4-diacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
Synonyms:	Lycoricidine Triacetate
Molecular Formula:	C20H19NO9
Standard InCHIKey:	UYVVJANCFXPLCX-MANSERQUSA-N
Standard InCHI:	InChI=1S/C20H19NO9/c1-8(22)28-16-5-12-11-4-14-15(27-7-26-14)6-13(11)20(25)21-17(12)19(30-10(3)24)18(16)29-9(2)23/h4-6,16-19H,7H2,1-3H3,(H,21,25)/t16-,17+,18+,19-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C=C2[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)N=C(c1c2cc2OCOc2c1)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
NPO33168	amaryllidaceae isoquinoline	Species	Amaryllidaceae	Eukaryota				PMID[1336040]

Biological Activity

Activity Type	# Activity
EC50	1
ED50	1
GI50	5
Others	3

Activity Type	# Activity
Cell Line	6
Organism	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		CC50	=	33000	nM	15686916
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	0.48	ug/ml	24490634
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	>	980	nM	16499318
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	=	0.18	ug/ml	12852747
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI	=	0.2	ug/ml	17696332
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	1.2	ug/ml	19540629
NPT2	Others	Unspecified		Ratio CC50/EC50	<	33.8		16562826
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.59	ug/ml	23462643
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.158	ug/ml	18336005
NPT2	Others	Unspecified		GI50	=	0.15	ug/ml	25740159

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 NPC474953 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	162
0.1-0.2	916
0.2-0.3	2389
0.3-0.4	7285
0.4-0.5	6014
0.5-0.6	7882
0.6-0.7	5462
0.7-0.8	749
0.8-0.85	20
0.85-0.9	4
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.939	High Similarity	NPC475794
0.9277	High Similarity	NPC474650
0.9241	High Similarity	NPC69360
0.9217	High Similarity	NPC474607
0.9	High Similarity	NPC474661
0.9	High Similarity	NPC475919
0.878	High Similarity	NPC89199
0.878	High Similarity	NPC54125
0.8735	High Similarity	NPC182257
0.8675	High Similarity	NPC304846
0.8397	Intermediate Similarity	NPC77572
0.8372	Intermediate Similarity	NPC1291
0.8372	Intermediate Similarity	NPC115343
0.8363	Intermediate Similarity	NPC110374
0.8363	Intermediate Similarity	NPC289743
0.8266	Intermediate Similarity	NPC237044
0.8263	Intermediate Similarity	NPC4304
0.8218	Intermediate Similarity	NPC474325
0.8208	Intermediate Similarity	NPC304675
0.8171	Intermediate Similarity	NPC474745
0.8166	Intermediate Similarity	NPC218614
0.8161	Intermediate Similarity	NPC474470
0.8136	Intermediate Similarity	NPC474746
0.8136	Intermediate Similarity	NPC475981
0.8129	Intermediate Similarity	NPC252960
0.8129	Intermediate Similarity	NPC474324
0.8129	Intermediate Similarity	NPC57812
0.8081	Intermediate Similarity	NPC475845
0.8075	Intermediate Similarity	NPC475768
0.8035	Intermediate Similarity	NPC474708
0.7989	Intermediate Similarity	NPC470739
0.7989	Intermediate Similarity	NPC477640
0.7989	Intermediate Similarity	NPC225597
0.7965	Intermediate Similarity	NPC198741
0.7965	Intermediate Similarity	NPC476002
0.7944	Intermediate Similarity	NPC230098
0.7943	Intermediate Similarity	NPC474051
0.7939	Intermediate Similarity	NPC182119
0.7931	Intermediate Similarity	NPC474475
0.7925	Intermediate Similarity	NPC254610
0.7919	Intermediate Similarity	NPC181653
0.7919	Intermediate Similarity	NPC190332
0.7919	Intermediate Similarity	NPC100566
0.7907	Intermediate Similarity	NPC180306
0.7874	Intermediate Similarity	NPC82533
0.7874	Intermediate Similarity	NPC158148
0.7874	Intermediate Similarity	NPC58766
0.7874	Intermediate Similarity	NPC290759
0.7874	Intermediate Similarity	NPC266176
0.7874	Intermediate Similarity	NPC475686
0.7849	Intermediate Similarity	NPC320104
0.7841	Intermediate Similarity	NPC2314
0.7797	Intermediate Similarity	NPC49353
0.7797	Intermediate Similarity	NPC187678
0.7784	Intermediate Similarity	NPC477115
0.7784	Intermediate Similarity	NPC33256
0.7736	Intermediate Similarity	NPC284855
0.7736	Intermediate Similarity	NPC282477
0.7701	Intermediate Similarity	NPC247972
0.7697	Intermediate Similarity	NPC313414
0.7683	Intermediate Similarity	NPC63628
0.7683	Intermediate Similarity	NPC178466
0.7676	Intermediate Similarity	NPC94499
0.7674	Intermediate Similarity	NPC59028
0.7674	Intermediate Similarity	NPC92191
0.7667	Intermediate Similarity	NPC244554
0.7667	Intermediate Similarity	NPC99179
0.7644	Intermediate Similarity	NPC189782
0.764	Intermediate Similarity	NPC228040
0.7637	Intermediate Similarity	NPC156576
0.763	Intermediate Similarity	NPC205167
0.763	Intermediate Similarity	NPC249274
0.763	Intermediate Similarity	NPC97072
0.763	Intermediate Similarity	NPC215829
0.7627	Intermediate Similarity	NPC311991
0.7611	Intermediate Similarity	NPC15919
0.7596	Intermediate Similarity	NPC9867
0.7596	Intermediate Similarity	NPC34780
0.7584	Intermediate Similarity	NPC65403
0.7582	Intermediate Similarity	NPC248642
0.7568	Intermediate Similarity	NPC470642
0.7557	Intermediate Similarity	NPC68328
0.7556	Intermediate Similarity	NPC283999
0.7554	Intermediate Similarity	NPC162694
0.7546	Intermediate Similarity	NPC299583
0.7529	Intermediate Similarity	NPC474560
0.7528	Intermediate Similarity	NPC75958
0.7527	Intermediate Similarity	NPC319549
0.7515	Intermediate Similarity	NPC325720
0.7515	Intermediate Similarity	NPC316676
0.7514	Intermediate Similarity	NPC237579
0.7514	Intermediate Similarity	NPC148693
0.7514	Intermediate Similarity	NPC141440
0.7514	Intermediate Similarity	NPC118633
0.7514	Intermediate Similarity	NPC294790
0.7513	Intermediate Similarity	NPC80472
0.75	Intermediate Similarity	NPC115144
0.75	Intermediate Similarity	NPC78733
0.75	Intermediate Similarity	NPC277857
0.7486	Intermediate Similarity	NPC57272
0.7486	Intermediate Similarity	NPC231371
0.7485	Intermediate Similarity	NPC148898
0.7484	Intermediate Similarity	NPC470706
0.7473	Intermediate Similarity	NPC126284
0.7471	Intermediate Similarity	NPC111485
0.7471	Intermediate Similarity	NPC329837
0.747	Intermediate Similarity	NPC287124
0.7459	Intermediate Similarity	NPC35680
0.7459	Intermediate Similarity	NPC241704
0.7456	Intermediate Similarity	NPC475959
0.744	Intermediate Similarity	NPC477702
0.7429	Intermediate Similarity	NPC165797
0.7427	Intermediate Similarity	NPC476568
0.7427	Intermediate Similarity	NPC24425
0.7427	Intermediate Similarity	NPC473989
0.7423	Intermediate Similarity	NPC174191
0.7421	Intermediate Similarity	NPC246974
0.7421	Intermediate Similarity	NPC147247
0.7418	Intermediate Similarity	NPC320223
0.7418	Intermediate Similarity	NPC114364
0.7416	Intermediate Similarity	NPC301189
0.7416	Intermediate Similarity	NPC298186
0.7414	Intermediate Similarity	NPC156348
0.7412	Intermediate Similarity	NPC77359
0.7403	Intermediate Similarity	NPC128560
0.7403	Intermediate Similarity	NPC199465
0.7403	Intermediate Similarity	NPC229166
0.7401	Intermediate Similarity	NPC231198
0.7401	Intermediate Similarity	NPC276944
0.7401	Intermediate Similarity	NPC232514
0.7401	Intermediate Similarity	NPC238530
0.7396	Intermediate Similarity	NPC212890
0.7391	Intermediate Similarity	NPC116284
0.7385	Intermediate Similarity	NPC11708
0.7384	Intermediate Similarity	NPC223124
0.7384	Intermediate Similarity	NPC270811
0.7384	Intermediate Similarity	NPC471073
0.7384	Intermediate Similarity	NPC475756
0.7381	Intermediate Similarity	NPC166884
0.7381	Intermediate Similarity	NPC141569
0.7381	Intermediate Similarity	NPC477701
0.7381	Intermediate Similarity	NPC5462
0.7378	Intermediate Similarity	NPC471988
0.7378	Intermediate Similarity	NPC14600
0.7378	Intermediate Similarity	NPC204848
0.7378	Intermediate Similarity	NPC41473
0.7378	Intermediate Similarity	NPC160607
0.7378	Intermediate Similarity	NPC312770
0.7377	Intermediate Similarity	NPC32154
0.7368	Intermediate Similarity	NPC274026
0.7366	Intermediate Similarity	NPC214116
0.7362	Intermediate Similarity	NPC67247
0.736	Intermediate Similarity	NPC90984
0.736	Intermediate Similarity	NPC329717
0.736	Intermediate Similarity	NPC124657
0.7358	Intermediate Similarity	NPC99798
0.7358	Intermediate Similarity	NPC157740
0.7358	Intermediate Similarity	NPC191302
0.7358	Intermediate Similarity	NPC286135
0.7356	Intermediate Similarity	NPC147091
0.7353	Intermediate Similarity	NPC471032
0.7353	Intermediate Similarity	NPC470935
0.7349	Intermediate Similarity	NPC275150
0.7345	Intermediate Similarity	NPC59567
0.7341	Intermediate Similarity	NPC197741
0.7341	Intermediate Similarity	NPC207675
0.7341	Intermediate Similarity	NPC305700
0.7341	Intermediate Similarity	NPC18249
0.7341	Intermediate Similarity	NPC471154
0.7341	Intermediate Similarity	NPC140915
0.7341	Intermediate Similarity	NPC212699
0.7341	Intermediate Similarity	NPC187028
0.7341	Intermediate Similarity	NPC10221
0.733	Intermediate Similarity	NPC70290
0.733	Intermediate Similarity	NPC46744
0.733	Intermediate Similarity	NPC124302
0.733	Intermediate Similarity	NPC14622
0.733	Intermediate Similarity	NPC73020
0.733	Intermediate Similarity	NPC215098
0.7326	Intermediate Similarity	NPC127402
0.7326	Intermediate Similarity	NPC296742
0.7321	Intermediate Similarity	NPC161155
0.7321	Intermediate Similarity	NPC136951
0.7321	Intermediate Similarity	NPC218510
0.7321	Intermediate Similarity	NPC97004
0.7321	Intermediate Similarity	NPC76415
0.732	Intermediate Similarity	NPC159101
0.7318	Intermediate Similarity	NPC247389
0.7314	Intermediate Similarity	NPC40389
0.7314	Intermediate Similarity	NPC78359
0.7314	Intermediate Similarity	NPC65490
0.7314	Intermediate Similarity	NPC148014
0.7314	Intermediate Similarity	NPC315707
0.7312	Intermediate Similarity	NPC469977
0.7305	Intermediate Similarity	NPC472711
0.7303	Intermediate Similarity	NPC167546
0.7303	Intermediate Similarity	NPC16805
0.7303	Intermediate Similarity	NPC302527
0.7301	Intermediate Similarity	NPC473463
0.7299	Intermediate Similarity	NPC41178

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474953 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	141
0.1-0.2	537
0.2-0.3	944
0.3-0.4	2308
0.4-0.5	2541
0.5-0.6	1881
0.6-0.7	724
0.7-0.8	84
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
0.8171	Intermediate Similarity	NPD4005	Discontinued
0.7733	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD1375	Discontinued
0.7683	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD5772	Approved
0.7661	Intermediate Similarity	NPD5773	Approved
0.7654	Intermediate Similarity	NPD7007	Discovery
0.765	Intermediate Similarity	NPD7243	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD4123	Phase 3
0.7566	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD7296	Approved
0.75	Intermediate Similarity	NPD4739	Approved
0.7485	Intermediate Similarity	NPD4675	Approved
0.7485	Intermediate Similarity	NPD4678	Approved
0.7472	Intermediate Similarity	NPD4481	Phase 3
0.747	Intermediate Similarity	NPD6331	Phase 2
0.7462	Intermediate Similarity	NPD7827	Phase 1
0.7459	Intermediate Similarity	NPD6841	Approved
0.7459	Intermediate Similarity	NPD6842	Approved
0.7459	Intermediate Similarity	NPD6843	Phase 3
0.7457	Intermediate Similarity	NPD2977	Approved
0.7457	Intermediate Similarity	NPD2978	Approved
0.7456	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD52	Approved
0.7456	Intermediate Similarity	NPD7526	Approved
0.741	Intermediate Similarity	NPD4237	Approved
0.741	Intermediate Similarity	NPD4236	Phase 3
0.7333	Intermediate Similarity	NPD2161	Phase 2
0.733	Intermediate Similarity	NPD4420	Approved
0.7318	Intermediate Similarity	NPD2970	Approved
0.7318	Intermediate Similarity	NPD2969	Approved
0.7314	Intermediate Similarity	NPD2560	Approved
0.7314	Intermediate Similarity	NPD2563	Approved
0.7308	Intermediate Similarity	NPD3705	Approved
0.7303	Intermediate Similarity	NPD6107	Approved
0.7299	Intermediate Similarity	NPD37	Approved
0.7273	Intermediate Similarity	NPD4965	Approved
0.7273	Intermediate Similarity	NPD4966	Approved
0.7273	Intermediate Similarity	NPD4967	Phase 2
0.7273	Intermediate Similarity	NPD7906	Approved
0.7268	Intermediate Similarity	NPD5006	Approved
0.7268	Intermediate Similarity	NPD5005	Approved
0.7267	Intermediate Similarity	NPD3687	Approved
0.7267	Intermediate Similarity	NPD3686	Approved
0.7251	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5089	Approved
0.7241	Intermediate Similarity	NPD5090	Approved
0.7232	Intermediate Similarity	NPD5604	Discontinued
0.7232	Intermediate Similarity	NPD4055	Discovery
0.7219	Intermediate Similarity	NPD5241	Discontinued
0.7219	Intermediate Similarity	NPD3692	Discontinued
0.7204	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD6234	Discontinued
0.7182	Intermediate Similarity	NPD2489	Approved
0.7182	Intermediate Similarity	NPD27	Approved
0.7178	Intermediate Similarity	NPD2674	Phase 3
0.7176	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD4108	Discontinued
0.7168	Intermediate Similarity	NPD4210	Discontinued
0.7167	Intermediate Similarity	NPD3051	Approved
0.7167	Intermediate Similarity	NPD7315	Approved
0.7167	Intermediate Similarity	NPD6071	Discontinued
0.7151	Intermediate Similarity	NPD7313	Approved
0.7151	Intermediate Similarity	NPD7311	Approved
0.7151	Intermediate Similarity	NPD7312	Approved
0.7151	Intermediate Similarity	NPD7310	Approved
0.7143	Intermediate Similarity	NPD7153	Discontinued
0.7143	Intermediate Similarity	NPD4772	Phase 2
0.7143	Intermediate Similarity	NPD4773	Phase 2
0.7112	Intermediate Similarity	NPD7309	Approved
0.711	Intermediate Similarity	NPD2122	Discontinued
0.7059	Intermediate Similarity	NPD4577	Approved
0.7059	Intermediate Similarity	NPD4578	Approved
0.7056	Intermediate Similarity	NPD6746	Phase 2
0.7047	Intermediate Similarity	NPD5582	Discontinued
0.7041	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4663	Approved
0.7027	Intermediate Similarity	NPD5557	Phase 1
0.7018	Intermediate Similarity	NPD2219	Phase 1
0.7018	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD3144	Approved
0.7012	Intermediate Similarity	NPD3145	Approved
0.7011	Intermediate Similarity	NPD3909	Discontinued
0.6982	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.697	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD7280	Phase 3
0.6968	Remote Similarity	NPD7281	Phase 3
0.6966	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD7201	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD2669	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD4357	Discontinued
0.6923	Remote Similarity	NPD2974	Approved
0.6923	Remote Similarity	NPD2973	Approved
0.6923	Remote Similarity	NPD2975	Approved
0.6919	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD7228	Approved
0.6909	Remote Similarity	NPD1048	Approved
0.6906	Remote Similarity	NPD5709	Phase 3
0.6901	Remote Similarity	NPD3060	Approved
0.6897	Remote Similarity	NPD4584	Approved
0.6897	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD5312	Approved
0.6882	Remote Similarity	NPD5313	Approved
0.6875	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD7089	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD2494	Approved
0.6869	Remote Similarity	NPD3452	Approved
0.6869	Remote Similarity	NPD3450	Approved
0.6869	Remote Similarity	NPD2493	Approved
0.6868	Remote Similarity	NPD4666	Phase 3
0.6865	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD6385	Approved
0.6854	Remote Similarity	NPD6386	Approved
0.6853	Remote Similarity	NPD7565	Approved
0.6842	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6851	Approved
0.6842	Remote Similarity	NPD6853	Approved
0.6831	Remote Similarity	NPD7199	Phase 2
0.6828	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD2238	Phase 2
0.6825	Remote Similarity	NPD7549	Discontinued
0.6821	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD3640	Phase 3
0.6818	Remote Similarity	NPD3639	Approved
0.6818	Remote Similarity	NPD4580	Approved
0.6818	Remote Similarity	NPD3641	Approved
0.6816	Remote Similarity	NPD7999	Approved
0.6811	Remote Similarity	NPD2898	Approved
0.679	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD3408	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7266	Discontinued
0.678	Remote Similarity	NPD1653	Approved
0.6772	Remote Similarity	NPD7038	Approved
0.6772	Remote Similarity	NPD7039	Approved
0.6769	Remote Similarity	NPD7125	Discontinued
0.6766	Remote Similarity	NPD4582	Approved
0.6766	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD4583	Approved
0.6761	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD4186	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD5242	Approved
0.6757	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD8053	Approved
0.6754	Remote Similarity	NPD8054	Approved
0.6753	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD2488	Approved
0.6753	Remote Similarity	NPD2490	Approved
0.6746	Remote Similarity	NPD2157	Approved
0.6746	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD3455	Phase 2
0.6736	Remote Similarity	NPD3349	Phase 2
0.6736	Remote Similarity	NPD4157	Discontinued
0.6735	Remote Similarity	NPD3473	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD1712	Approved
0.6725	Remote Similarity	NPD6032	Approved
0.6724	Remote Similarity	NPD2677	Approved
0.6723	Remote Similarity	NPD4727	Phase 1
0.672	Remote Similarity	NPD6297	Approved
0.672	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD8151	Discontinued
0.6716	Remote Similarity	NPD4004	Approved
0.6716	Remote Similarity	NPD4002	Approved
0.6707	Remote Similarity	NPD5110	Phase 2
0.6707	Remote Similarity	NPD5109	Approved
0.6707	Remote Similarity	NPD5111	Phase 2
0.6705	Remote Similarity	NPD5177	Phase 3
0.6705	Remote Similarity	NPD3536	Discontinued
0.6705	Remote Similarity	NPD4162	Approved
0.6705	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD6674	Discontinued
0.6704	Remote Similarity	NPD6502	Phase 2
0.6702	Remote Similarity	NPD2971	Approved
0.6702	Remote Similarity	NPD8156	Discontinued
0.6702	Remote Similarity	NPD2968	Approved
0.6698	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD1357	Approved
0.6687	Remote Similarity	NPD1669	Approved
0.6687	Remote Similarity	NPD3685	Discontinued
0.6686	Remote Similarity	NPD6666	Approved
0.6686	Remote Similarity	NPD3656	Approved
0.6686	Remote Similarity	NPD6667	Approved
0.6685	Remote Similarity	NPD5677	Discontinued
0.6685	Remote Similarity	NPD7972	Discontinued
0.6685	Remote Similarity	NPD4585	Approved
0.6684	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD7240	Approved
0.6667	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7831	Phase 2
0.6667	Remote Similarity	NPD839	Approved
0.6667	Remote Similarity	NPD1753	Discontinued
0.6667	Remote Similarity	NPD776	Approved
0.6667	Remote Similarity	NPD840	Approved
0.6667	Remote Similarity	NPD7832	Clinical (unspecified phase)

Structure

NPC474953 OpenBabel07101718312D 30 33 0 0 1 0 0 0 0 0999 V2000 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 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 0 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 3.4641 -1.0000 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 -0.0000 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 22 2 0 0 0 0 8 28 1 0 0 0 0 9 23 2 0 0 0 0 9 29 1 0 0 0 0 10 24 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 6 0 0 0 17 12 1 6 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 1 0 0 0 19 30 1 1 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	454223
ChEMBL	CHEMBL490147
ZINC

Physicochemical Properties

Molecular Weight:	417.11
ALogP:	-0.6694
MLogP:	2.56
XLogP:	0.973
# Rotatable Bonds:	10
Polar Surface Area:	129.95
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	30

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