NPASS Natural Product

Natural Product: NPC473746

Natural Product ID:	NPC473746
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C35H39N3O10
Standard InCHIKey:	HODZWRQXYVCJIV-BVQANZCBSA-N
Standard InCHI:	InChI=1S/C35H39N3O10/c1-10-15(2)35(43)46-14-25-26-21(31(47-18(5)39)17(4)33(45-9)34(26)48-19(6)40)12-23-28-27-20(29(41)16(3)32(44-8)30(27)42)11-22(37(28)7)24(13-36)38(23)25/h10,22-25,28H,11-12,14H2,1-9H3/b15-10-/t22-,23-,24-,25-,28-/m0/s1
Canonical SMILES:	N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](COC(=O)/C(=CC)/C)c1c(C2)c(OC(=O)C)c(c(c1OC(=O)C)OC)C)C(=O)C(=C(C3=O)C)OC
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
NPO32702	xestospongia sp.	Species	Petrosiidae	Eukaryota		Thailand		PMID[15217287]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3558	Cell Line	QG-56		IC50	=	3.9	nM	20598551
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	1.9	nM	21194945

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 NPC473746 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	294
0.1-0.2	1390
0.2-0.3	4028
0.3-0.4	8415
0.4-0.5	5597
0.5-0.6	8984
0.6-0.7	2052
0.7-0.8	124
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9896	High Similarity	NPC475180
0.93	High Similarity	NPC44040
0.9021	High Similarity	NPC473660
0.8942	High Similarity	NPC211215
0.8333	Intermediate Similarity	NPC185031
0.75	Intermediate Similarity	NPC14507
0.75	Intermediate Similarity	NPC293093
0.75	Intermediate Similarity	NPC47077
0.7426	Intermediate Similarity	NPC133864
0.7409	Intermediate Similarity	NPC82056
0.7406	Intermediate Similarity	NPC328700
0.7406	Intermediate Similarity	NPC202771
0.7406	Intermediate Similarity	NPC119818
0.7406	Intermediate Similarity	NPC2173
0.7398	Intermediate Similarity	NPC476569
0.7397	Intermediate Similarity	NPC38964
0.7368	Intermediate Similarity	NPC316292
0.735	Intermediate Similarity	NPC317439
0.735	Intermediate Similarity	NPC63646
0.735	Intermediate Similarity	NPC10908
0.735	Intermediate Similarity	NPC115284
0.735	Intermediate Similarity	NPC276890
0.735	Intermediate Similarity	NPC76682
0.735	Intermediate Similarity	NPC317145
0.735	Intermediate Similarity	NPC227060
0.735	Intermediate Similarity	NPC198498
0.7324	Intermediate Similarity	NPC244191
0.7317	Intermediate Similarity	NPC302275
0.7313	Intermediate Similarity	NPC12424
0.7313	Intermediate Similarity	NPC129518
0.7313	Intermediate Similarity	NPC41376
0.7313	Intermediate Similarity	NPC251580
0.7308	Intermediate Similarity	NPC63152
0.7303	Intermediate Similarity	NPC473786
0.7295	Intermediate Similarity	NPC208890
0.7282	Intermediate Similarity	NPC214629
0.7282	Intermediate Similarity	NPC16357
0.7282	Intermediate Similarity	NPC302245
0.7282	Intermediate Similarity	NPC95426
0.7269	Intermediate Similarity	NPC315914
0.7264	Intermediate Similarity	NPC10871
0.7257	Intermediate Similarity	NPC131258
0.7251	Intermediate Similarity	NPC204580
0.7246	Intermediate Similarity	NPC116465
0.7246	Intermediate Similarity	NPC65312
0.7246	Intermediate Similarity	NPC139783
0.7246	Intermediate Similarity	NPC212237
0.7241	Intermediate Similarity	NPC241704
0.7222	Intermediate Similarity	NPC314946
0.7217	Intermediate Similarity	NPC215098
0.7217	Intermediate Similarity	NPC46744
0.7217	Intermediate Similarity	NPC83019
0.7217	Intermediate Similarity	NPC70290
0.7217	Intermediate Similarity	NPC14622
0.7217	Intermediate Similarity	NPC124302
0.7217	Intermediate Similarity	NPC73020
0.7212	Intermediate Similarity	NPC22115
0.7212	Intermediate Similarity	NPC275680
0.7196	Intermediate Similarity	NPC311781
0.7184	Intermediate Similarity	NPC299990
0.7184	Intermediate Similarity	NPC73492
0.7177	Intermediate Similarity	NPC206900
0.7171	Intermediate Similarity	NPC32154
0.7171	Intermediate Similarity	NPC243454
0.7171	Intermediate Similarity	NPC475479
0.717	Intermediate Similarity	NPC66909
0.715	Intermediate Similarity	NPC314100
0.715	Intermediate Similarity	NPC72788
0.715	Intermediate Similarity	NPC120671
0.715	Intermediate Similarity	NPC226652
0.7143	Intermediate Similarity	NPC475597
0.7143	Intermediate Similarity	NPC473716
0.7136	Intermediate Similarity	NPC239584
0.7115	Intermediate Similarity	NPC249996
0.7113	Intermediate Similarity	NPC476579
0.7101	Intermediate Similarity	NPC258657
0.7101	Intermediate Similarity	NPC15414
0.7101	Intermediate Similarity	NPC42663
0.7101	Intermediate Similarity	NPC222661
0.7101	Intermediate Similarity	NPC251735
0.7101	Intermediate Similarity	NPC328155
0.7101	Intermediate Similarity	NPC182052
0.7101	Intermediate Similarity	NPC290582
0.7101	Intermediate Similarity	NPC8836
0.7101	Intermediate Similarity	NPC181796
0.7101	Intermediate Similarity	NPC54654
0.7101	Intermediate Similarity	NPC217748
0.7101	Intermediate Similarity	NPC290005
0.7101	Intermediate Similarity	NPC285931
0.7101	Intermediate Similarity	NPC7715
0.7101	Intermediate Similarity	NPC311973
0.7101	Intermediate Similarity	NPC104196
0.7101	Intermediate Similarity	NPC90998
0.7101	Intermediate Similarity	NPC185639
0.7101	Intermediate Similarity	NPC30779
0.7101	Intermediate Similarity	NPC223690
0.7101	Intermediate Similarity	NPC229373
0.7101	Intermediate Similarity	NPC239824
0.7101	Intermediate Similarity	NPC49075
0.7101	Intermediate Similarity	NPC279228
0.7101	Intermediate Similarity	NPC271013
0.7094	Intermediate Similarity	NPC227683
0.7083	Intermediate Similarity	NPC286135
0.7075	Intermediate Similarity	NPC30182
0.7075	Intermediate Similarity	NPC473589
0.7075	Intermediate Similarity	NPC478092
0.7075	Intermediate Similarity	NPC256124
0.7075	Intermediate Similarity	NPC478091
0.7073	Intermediate Similarity	NPC35680
0.7067	Intermediate Similarity	NPC254441
0.7067	Intermediate Similarity	NPC274716
0.7067	Intermediate Similarity	NPC167116
0.7065	Intermediate Similarity	NPC474858
0.7053	Intermediate Similarity	NPC115906
0.7053	Intermediate Similarity	NPC195538
0.7053	Intermediate Similarity	NPC286119
0.7042	Intermediate Similarity	NPC477258
0.7037	Intermediate Similarity	NPC201055
0.7037	Intermediate Similarity	NPC316164
0.7037	Intermediate Similarity	NPC151470
0.7037	Intermediate Similarity	NPC64576
0.7037	Intermediate Similarity	NPC254045
0.7028	Intermediate Similarity	NPC478093
0.7023	Intermediate Similarity	NPC267414
0.7019	Intermediate Similarity	NPC476202
0.7014	Intermediate Similarity	NPC281581
0.7009	Intermediate Similarity	NPC279665
0.7009	Intermediate Similarity	NPC234318
0.7005	Intermediate Similarity	NPC220961
0.6976	Remote Similarity	NPC232386
0.6976	Remote Similarity	NPC152680
0.6976	Remote Similarity	NPC190783
0.697	Remote Similarity	NPC57512
0.6967	Remote Similarity	NPC166979
0.6963	Remote Similarity	NPC174783
0.6948	Remote Similarity	NPC94499
0.6948	Remote Similarity	NPC24260
0.6934	Remote Similarity	NPC48490
0.6934	Remote Similarity	NPC11296
0.6934	Remote Similarity	NPC82457
0.6934	Remote Similarity	NPC175890
0.6934	Remote Similarity	NPC274661
0.6931	Remote Similarity	NPC24465
0.692	Remote Similarity	NPC304837
0.692	Remote Similarity	NPC476258
0.692	Remote Similarity	NPC315253
0.6919	Remote Similarity	NPC230098
0.6912	Remote Similarity	NPC475654
0.6909	Remote Similarity	NPC80472
0.6908	Remote Similarity	NPC222524
0.6904	Remote Similarity	NPC476580
0.6901	Remote Similarity	NPC60295
0.6901	Remote Similarity	NPC191132
0.69	Remote Similarity	NPC329640
0.69	Remote Similarity	NPC106786
0.6897	Remote Similarity	NPC13916
0.6897	Remote Similarity	NPC264850
0.6893	Remote Similarity	NPC329992
0.6887	Remote Similarity	NPC469437
0.6887	Remote Similarity	NPC141440
0.6881	Remote Similarity	NPC59567
0.688	Remote Similarity	NPC476429
0.6878	Remote Similarity	NPC314596
0.6878	Remote Similarity	NPC474708
0.6875	Remote Similarity	NPC329816
0.6875	Remote Similarity	NPC309692
0.6863	Remote Similarity	NPC284842
0.6853	Remote Similarity	NPC218575
0.6849	Remote Similarity	NPC67346
0.6845	Remote Similarity	NPC149090
0.6845	Remote Similarity	NPC19520
0.684	Remote Similarity	NPC162694
0.6837	Remote Similarity	NPC471563
0.6837	Remote Similarity	NPC85381
0.6837	Remote Similarity	NPC471113
0.6834	Remote Similarity	NPC123323
0.6829	Remote Similarity	NPC475845
0.6829	Remote Similarity	NPC83198
0.6829	Remote Similarity	NPC204908
0.6828	Remote Similarity	NPC314914
0.6828	Remote Similarity	NPC321226
0.6828	Remote Similarity	NPC328856
0.6828	Remote Similarity	NPC478047
0.6828	Remote Similarity	NPC478046
0.6828	Remote Similarity	NPC180210
0.6822	Remote Similarity	NPC41122
0.6822	Remote Similarity	NPC196231
0.6822	Remote Similarity	NPC318805
0.6818	Remote Similarity	NPC254581
0.6812	Remote Similarity	NPC170101
0.681	Remote Similarity	NPC298339
0.6808	Remote Similarity	NPC237579
0.68	Remote Similarity	NPC247639
0.68	Remote Similarity	NPC25084
0.6798	Remote Similarity	NPC316368
0.6798	Remote Similarity	NPC284236
0.6796	Remote Similarity	NPC75958
0.6794	Remote Similarity	NPC327005
0.6792	Remote Similarity	NPC113455
0.6784	Remote Similarity	NPC478048

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473746 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	197
0.1-0.2	723
0.2-0.3	1294
0.3-0.4	2623
0.4-0.5	2613
0.5-0.6	1356
0.6-0.7	320
0.7-0.8	35
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
0.7406	Intermediate Similarity	NPD5006	Approved
0.7406	Intermediate Similarity	NPD5005	Approved
0.74	Intermediate Similarity	NPD8156	Discontinued
0.735	Intermediate Similarity	NPD8099	Discontinued
0.735	Intermediate Similarity	NPD8252	Approved
0.735	Intermediate Similarity	NPD8251	Approved
0.7257	Intermediate Similarity	NPD8153	Approved
0.7257	Intermediate Similarity	NPD8152	Approved
0.7251	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD7907	Approved
0.723	Intermediate Similarity	NPD4107	Approved
0.7228	Intermediate Similarity	NPD5312	Approved
0.7228	Intermediate Similarity	NPD5313	Approved
0.7222	Intermediate Similarity	NPD5677	Discontinued
0.7217	Intermediate Similarity	NPD4420	Approved
0.7196	Intermediate Similarity	NPD4482	Phase 3
0.717	Intermediate Similarity	NPD2974	Approved
0.717	Intermediate Similarity	NPD2973	Approved
0.717	Intermediate Similarity	NPD2975	Approved
0.7136	Intermediate Similarity	NPD5676	Approved
0.7101	Intermediate Similarity	NPD8053	Approved
0.7101	Intermediate Similarity	NPD8054	Approved
0.71	Intermediate Similarity	NPD6107	Approved
0.707	Intermediate Similarity	NPD4580	Approved
0.7053	Intermediate Similarity	NPD2968	Approved
0.7053	Intermediate Similarity	NPD2971	Approved
0.7042	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD2493	Approved
0.7037	Intermediate Similarity	NPD3450	Approved
0.7037	Intermediate Similarity	NPD2494	Approved
0.7037	Intermediate Similarity	NPD3452	Approved
0.7023	Intermediate Similarity	NPD8285	Discontinued
0.701	Intermediate Similarity	NPD3639	Approved
0.701	Intermediate Similarity	NPD3641	Approved
0.701	Intermediate Similarity	NPD3640	Phase 3
0.6996	Remote Similarity	NPD6625	Approved
0.6991	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD5242	Approved
0.6941	Remote Similarity	NPD4582	Approved
0.6941	Remote Similarity	NPD4583	Approved
0.6923	Remote Similarity	NPD7549	Discontinued
0.6912	Remote Similarity	NPD4481	Phase 3
0.6907	Remote Similarity	NPD7048	Phase 3
0.6895	Remote Similarity	NPD4002	Approved
0.6895	Remote Similarity	NPD4004	Approved
0.687	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6853	Approved
0.6857	Remote Similarity	NPD6851	Approved
0.6856	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD3057	Approved
0.6847	Remote Similarity	NPD7701	Phase 2
0.6842	Remote Similarity	NPD4111	Phase 1
0.6842	Remote Similarity	NPD4665	Approved
0.684	Remote Similarity	NPD7291	Discontinued
0.6828	Remote Similarity	NPD5980	Discovery
0.681	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD2488	Approved
0.6776	Remote Similarity	NPD2490	Approved
0.6773	Remote Similarity	NPD3533	Approved
0.6773	Remote Similarity	NPD2972	Approved
0.6769	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5353	Approved
0.6762	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7906	Approved
0.6753	Remote Similarity	NPD6997	Phase 2
0.6735	Remote Similarity	NPD4584	Approved
0.6733	Remote Similarity	NPD6788	Approved
0.6731	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD4040	Phase 1
0.6712	Remote Similarity	NPD8095	Phase 1
0.6682	Remote Similarity	NPD8453	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8461	Discontinued
0.6667	Remote Similarity	NPD8491	Approved
0.6667	Remote Similarity	NPD6297	Approved
0.6652	Remote Similarity	NPD7827	Phase 1
0.665	Remote Similarity	NPD5710	Approved
0.665	Remote Similarity	NPD5711	Approved
0.6638	Remote Similarity	NPD8366	Approved
0.6636	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD4585	Approved
0.6622	Remote Similarity	NPD3448	Approved
0.6622	Remote Similarity	NPD2491	Approved
0.662	Remote Similarity	NPD6618	Phase 2
0.662	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD4773	Phase 2
0.6617	Remote Similarity	NPD4772	Phase 2
0.6606	Remote Similarity	NPD5457	Discontinued
0.66	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD7583	Approved
0.6571	Remote Similarity	NPD5844	Phase 1
0.6568	Remote Similarity	NPD8469	Approved
0.6562	Remote Similarity	NPD8320	Phase 1
0.6562	Remote Similarity	NPD8319	Approved
0.6549	Remote Similarity	NPD7585	Approved
0.6549	Remote Similarity	NPD4859	Phase 1
0.6544	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD6385	Approved
0.6535	Remote Similarity	NPD6386	Approved
0.6535	Remote Similarity	NPD7783	Phase 2
0.6535	Remote Similarity	NPD6873	Phase 2
0.652	Remote Similarity	NPD8492	Approved
0.6508	Remote Similarity	NPD7955	Approved
0.6508	Remote Similarity	NPD7956	Approved
0.6507	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD2898	Approved
0.6504	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6502	Remote Similarity	NPD7298	Approved
0.6498	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD7047	Phase 3
0.6492	Remote Similarity	NPD8367	Approved
0.649	Remote Similarity	NPD6071	Discontinued
0.649	Remote Similarity	NPD4166	Phase 2
0.6486	Remote Similarity	NPD7810	Phase 3
0.6486	Remote Similarity	NPD7811	Phase 3
0.6482	Remote Similarity	NPD1424	Approved
0.6479	Remote Similarity	NPD7039	Approved
0.6479	Remote Similarity	NPD7038	Approved
0.6471	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD8404	Phase 2
0.6459	Remote Similarity	NPD2388	Discontinued
0.6453	Remote Similarity	NPD5089	Approved
0.6453	Remote Similarity	NPD5090	Approved
0.6449	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD7696	Phase 3
0.6444	Remote Similarity	NPD7698	Approved
0.6444	Remote Similarity	NPD7697	Approved
0.6429	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD7874	Approved
0.6419	Remote Similarity	NPD7310	Approved
0.6419	Remote Similarity	NPD7281	Phase 3
0.6419	Remote Similarity	NPD7311	Approved
0.6419	Remote Similarity	NPD7313	Approved
0.6419	Remote Similarity	NPD7280	Phase 3
0.6419	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD7312	Approved
0.6417	Remote Similarity	NPD7708	Approved
0.6408	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD4663	Approved
0.6396	Remote Similarity	NPD5564	Approved
0.6389	Remote Similarity	NPD7309	Approved
0.6382	Remote Similarity	NPD7124	Phase 2
0.6381	Remote Similarity	NPD7803	Approved
0.6381	Remote Similarity	NPD2969	Approved
0.6381	Remote Similarity	NPD2970	Approved
0.6377	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD5890	Approved
0.6373	Remote Similarity	NPD5889	Approved
0.6372	Remote Similarity	NPD7497	Discontinued
0.6371	Remote Similarity	NPD3912	Discontinued
0.6368	Remote Similarity	NPD6090	Discontinued
0.6364	Remote Similarity	NPD7922	Phase 1
0.6364	Remote Similarity	NPD7296	Approved
0.6355	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD5709	Phase 3
0.6344	Remote Similarity	NPD7870	Phase 2
0.6344	Remote Similarity	NPD7871	Phase 2
0.6343	Remote Similarity	NPD4577	Approved
0.6343	Remote Similarity	NPD4578	Approved
0.6343	Remote Similarity	NPD4078	Clinical (unspecified phase)
0.634	Remote Similarity	NPD2899	Discontinued
0.6333	Remote Similarity	NPD3051	Approved
0.6324	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD3146	Approved
0.6318	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5494	Approved
0.6316	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD4666	Phase 3
0.6316	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6314	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD2200	Suspended
0.6306	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD8151	Discontinued
0.6301	Remote Similarity	NPD6842	Approved
0.6301	Remote Similarity	NPD6841	Approved
0.6301	Remote Similarity	NPD6843	Phase 3
0.63	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD7190	Clinical (unspecified phase)
0.629	Remote Similarity	NPD5968	Phase 3
0.6288	Remote Similarity	NPD7584	Approved
0.6287	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6282	Remote Similarity	NPD8149	Discontinued
0.628	Remote Similarity	NPD3817	Phase 2
0.628	Remote Similarity	NPD2560	Approved
0.628	Remote Similarity	NPD5977	Approved
0.628	Remote Similarity	NPD5978	Approved
0.628	Remote Similarity	NPD2563	Approved
0.6274	Remote Similarity	NPD27	Approved
0.6274	Remote Similarity	NPD2489	Approved
0.6272	Remote Similarity	NPD6644	Discontinued
0.6267	Remote Similarity	NPD3297	Approved
0.6262	Remote Similarity	NPD42	Phase 2
0.6262	Remote Similarity	NPD6042	Phase 2
0.6261	Remote Similarity	NPD2907	Approved
0.6261	Remote Similarity	NPD2906	Approved
0.625	Remote Similarity	NPD7801	Approved
0.625	Remote Similarity	NPD7223	Discontinued

Structure

NPC473746 OpenBabel07101718292D 48 52 0 0 1 0 0 0 0 0999 V2000 -0.8660 -1.5000 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 -0.7990 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 2.8070 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 0.6072 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 0.8660 3.5000 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 -2.9566 0.7070 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 -4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -2.8990 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3198 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 1.3759 0.0000 C 0 0 0 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 0 0 3 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 2.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 37 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 36 3 0 0 0 0 14 25 1 0 0 0 0 14 46 1 0 0 0 0 15 35 1 0 0 0 0 16 29 1 0 0 0 0 16 32 2 0 0 0 0 17 31 2 0 0 0 0 17 33 1 0 0 0 0 18 39 2 0 0 0 0 18 47 1 0 0 0 0 19 40 2 0 0 0 0 19 48 1 0 0 0 0 20 27 2 0 0 0 0 20 29 1 0 0 0 0 21 26 2 0 0 0 0 21 31 1 0 0 0 0 22 11 1 6 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 28 1 0 0 0 0 23 38 1 6 0 0 0 24 38 1 1 0 0 0 25 26 1 0 0 0 0 25 38 1 6 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 28 27 1 6 0 0 0 28 37 1 0 0 0 0 29 41 2 0 0 0 0 30 32 1 0 0 0 0 30 42 2 0 0 0 0 31 47 1 0 0 0 0 32 44 1 0 0 0 0 33 34 2 0 0 0 0 33 45 1 0 0 0 0 34 48 1 0 0 0 0 35 43 2 0 0 0 0 35 46 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11158112
ChEMBL	CHEMBL450755
ZINC

Physicochemical Properties

Molecular Weight:	661.26
ALogP:	1.5961
MLogP:	3.88
XLogP:	1.515
# Rotatable Bonds:	19
Polar Surface Area:	161.77
# H-Bond Aceptor:	10
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	48

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