NPASS Natural Product

Natural Product: NPC182814

Natural Product ID:	NPC182814
Common Name:	Lonijaposide O
IUPAC Name:	(2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate
Synonyms:
Molecular Formula:	C24H29NO11
Standard InCHIKey:	NAPHCTLCUKYBIG-KMRSAXKXSA-N
Standard InCHI:	InChI=1S/C24H29NO11/c1-3-14-15(7-6-13-5-4-8-25(9-13)12(2)21(30)31)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3-9,11-12,14-15,17-20,23-24,26-29H,1,10H2,2H3,(H-,30,31,32,33)/b7-6+/t12-,14+,15-,17+,18+,19-,20+,23-,24-/m0/s1
Canonical SMILES:	C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@H](C(=O)O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO6729	Juniperus brevifolia	Species	Cupressaceae	Eukaryota	UNPD*
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO5155	Peritassa compta	Species	Celastraceae	Eukaryota	UNPD*
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	UNPD*
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	UNPD*
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO471	Ardisia neriifolia	Species	Primulaceae	Eukaryota	UNPD*
NPO5196	Eupatorium argentinum	Species	Asteraceae	Eukaryota	UNPD*
NPO6237	Cryptocarya aschersoniana	Species	Lauraceae	Eukaryota	UNPD*
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	UNPD*
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	UNPD*
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	UNPD*
NPO3597	Rheedia acuminata	Species	Clusiaceae	Eukaryota	UNPD*
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	63.2	%	24279769
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	IC50	=	11600	nM	24279769

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 NPC182814 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	166
0.1-0.2	1004
0.2-0.3	4310
0.3-0.4	12184
0.4-0.5	10010
0.5-0.6	2487
0.6-0.7	652
0.7-0.8	54
0.8-0.85	4
0.85-0.9	8
0.9-0.95	6
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9882	High Similarity	NPC127647
0.982	High Similarity	NPC318020
0.9701	High Similarity	NPC325093
0.9588	High Similarity	NPC328798
0.9467	High Similarity	NPC322043
0.9467	High Similarity	NPC327373
0.9379	High Similarity	NPC160127
0.9379	High Similarity	NPC50997
0.9371	High Similarity	NPC20593
0.936	High Similarity	NPC325775
0.8913	High Similarity	NPC25442
0.8913	High Similarity	NPC12944
0.8817	High Similarity	NPC156044
0.8696	High Similarity	NPC79223
0.8689	High Similarity	NPC59033
0.8634	High Similarity	NPC329024
0.8587	High Similarity	NPC320748
0.8587	High Similarity	NPC324245
0.849	Intermediate Similarity	NPC111732
0.8486	Intermediate Similarity	NPC317672
0.8449	Intermediate Similarity	NPC32451
0.8351	Intermediate Similarity	NPC328559
0.7716	Intermediate Similarity	NPC309498
0.7633	Intermediate Similarity	NPC475271
0.7556	Intermediate Similarity	NPC474217
0.7525	Intermediate Similarity	NPC476115
0.75	Intermediate Similarity	NPC474905
0.75	Intermediate Similarity	NPC71079
0.7488	Intermediate Similarity	NPC292517
0.7487	Intermediate Similarity	NPC317010
0.7476	Intermediate Similarity	NPC82070
0.7463	Intermediate Similarity	NPC476114
0.7427	Intermediate Similarity	NPC162812
0.7418	Intermediate Similarity	NPC477975
0.7418	Intermediate Similarity	NPC85918
0.7379	Intermediate Similarity	NPC30570
0.7377	Intermediate Similarity	NPC278366
0.7377	Intermediate Similarity	NPC127730
0.7356	Intermediate Similarity	NPC52254
0.734	Intermediate Similarity	NPC472752
0.7246	Intermediate Similarity	NPC313640
0.7241	Intermediate Similarity	NPC475835
0.7225	Intermediate Similarity	NPC174788
0.7212	Intermediate Similarity	NPC477910
0.7207	Intermediate Similarity	NPC476090
0.7181	Intermediate Similarity	NPC472435
0.715	Intermediate Similarity	NPC62510
0.715	Intermediate Similarity	NPC472553
0.715	Intermediate Similarity	NPC476467
0.7143	Intermediate Similarity	NPC138018
0.7128	Intermediate Similarity	NPC477976
0.7122	Intermediate Similarity	NPC63041
0.71	Intermediate Similarity	NPC149708
0.7095	Intermediate Similarity	NPC471014
0.7095	Intermediate Similarity	NPC475408
0.7087	Intermediate Similarity	NPC304179
0.7087	Intermediate Similarity	NPC48042
0.7087	Intermediate Similarity	NPC472550
0.7087	Intermediate Similarity	NPC472436
0.7065	Intermediate Similarity	NPC474767
0.7062	Intermediate Similarity	NPC294579
0.7062	Intermediate Similarity	NPC144779
0.7048	Intermediate Similarity	NPC470306
0.7041	Intermediate Similarity	NPC75544
0.7033	Intermediate Similarity	NPC263455
0.7028	Intermediate Similarity	NPC472555
0.7024	Intermediate Similarity	NPC238457
0.7014	Intermediate Similarity	NPC471016
0.7014	Intermediate Similarity	NPC6981
0.701	Intermediate Similarity	NPC207851
0.7009	Intermediate Similarity	NPC477911
0.7005	Intermediate Similarity	NPC477548
0.7005	Intermediate Similarity	NPC41717
0.7	Intermediate Similarity	NPC109922
0.7	Intermediate Similarity	NPC228331
0.7	Intermediate Similarity	NPC319128
0.699	Remote Similarity	NPC316403
0.6981	Remote Similarity	NPC314270
0.6981	Remote Similarity	NPC62367
0.6978	Remote Similarity	NPC312860
0.6977	Remote Similarity	NPC322488
0.697	Remote Similarity	NPC114974
0.6968	Remote Similarity	NPC319456
0.6968	Remote Similarity	NPC57453
0.6963	Remote Similarity	NPC477912
0.6959	Remote Similarity	NPC244536
0.6959	Remote Similarity	NPC124029
0.6959	Remote Similarity	NPC211920
0.6948	Remote Similarity	NPC216428
0.6948	Remote Similarity	NPC301368
0.6948	Remote Similarity	NPC84815
0.6944	Remote Similarity	NPC477902
0.6944	Remote Similarity	NPC233727
0.6944	Remote Similarity	NPC475137
0.6944	Remote Similarity	NPC473850
0.6944	Remote Similarity	NPC477974
0.6944	Remote Similarity	NPC475498
0.6943	Remote Similarity	NPC471997
0.6934	Remote Similarity	NPC477908
0.6934	Remote Similarity	NPC206343
0.6919	Remote Similarity	NPC153452
0.6912	Remote Similarity	NPC148860
0.6912	Remote Similarity	NPC473506
0.6911	Remote Similarity	NPC469938
0.6903	Remote Similarity	NPC472434
0.6901	Remote Similarity	NPC281049
0.6898	Remote Similarity	NPC57797
0.6898	Remote Similarity	NPC250807
0.6898	Remote Similarity	NPC471980
0.6898	Remote Similarity	NPC76565
0.6887	Remote Similarity	NPC42678
0.6887	Remote Similarity	NPC477909
0.6887	Remote Similarity	NPC477907
0.6872	Remote Similarity	NPC165837
0.6869	Remote Similarity	NPC209917
0.6869	Remote Similarity	NPC313804
0.6869	Remote Similarity	NPC315804
0.6866	Remote Similarity	NPC135950
0.6866	Remote Similarity	NPC328154
0.6864	Remote Similarity	NPC477906
0.6852	Remote Similarity	NPC127026
0.6852	Remote Similarity	NPC127720
0.6849	Remote Similarity	NPC475644
0.6849	Remote Similarity	NPC471190
0.6849	Remote Similarity	NPC475362
0.6849	Remote Similarity	NPC470486
0.6849	Remote Similarity	NPC471977
0.6848	Remote Similarity	NPC209362
0.6847	Remote Similarity	NPC170751
0.684	Remote Similarity	NPC264674
0.6825	Remote Similarity	NPC323551
0.6825	Remote Similarity	NPC280473
0.6825	Remote Similarity	NPC244856
0.6814	Remote Similarity	NPC123395
0.6814	Remote Similarity	NPC103361
0.6808	Remote Similarity	NPC207531
0.6806	Remote Similarity	NPC249614
0.6806	Remote Similarity	NPC90019
0.6806	Remote Similarity	NPC273532
0.6804	Remote Similarity	NPC122968
0.6804	Remote Similarity	NPC476110
0.6804	Remote Similarity	NPC477787
0.6804	Remote Similarity	NPC146824
0.6804	Remote Similarity	NPC475631
0.6804	Remote Similarity	NPC228377
0.6804	Remote Similarity	NPC87152
0.6804	Remote Similarity	NPC475601
0.6804	Remote Similarity	NPC328186
0.6804	Remote Similarity	NPC475600
0.68	Remote Similarity	NPC472097
0.6792	Remote Similarity	NPC236424
0.6792	Remote Similarity	NPC41724
0.6792	Remote Similarity	NPC234078
0.6792	Remote Similarity	NPC229348
0.6792	Remote Similarity	NPC221100
0.6792	Remote Similarity	NPC306644
0.6792	Remote Similarity	NPC51008
0.6788	Remote Similarity	NPC203754
0.6788	Remote Similarity	NPC150048
0.6787	Remote Similarity	NPC96801
0.6787	Remote Similarity	NPC150698
0.6783	Remote Similarity	NPC476516
0.6777	Remote Similarity	NPC470189
0.6777	Remote Similarity	NPC40919
0.6774	Remote Similarity	NPC213914
0.677	Remote Similarity	NPC99891
0.6768	Remote Similarity	NPC291759
0.6761	Remote Similarity	NPC274842
0.6761	Remote Similarity	NPC29702
0.6761	Remote Similarity	NPC4421
0.6757	Remote Similarity	NPC30456
0.6757	Remote Similarity	NPC469748
0.6744	Remote Similarity	NPC319556
0.6733	Remote Similarity	NPC103230
0.6731	Remote Similarity	NPC289086
0.6729	Remote Similarity	NPC193361
0.6729	Remote Similarity	NPC62844
0.6726	Remote Similarity	NPC237702
0.672	Remote Similarity	NPC469813
0.672	Remote Similarity	NPC476446
0.672	Remote Similarity	NPC78375
0.6717	Remote Similarity	NPC133591
0.6715	Remote Similarity	NPC476874
0.6714	Remote Similarity	NPC470190
0.6712	Remote Similarity	NPC289423
0.6712	Remote Similarity	NPC473689
0.6712	Remote Similarity	NPC316841
0.6712	Remote Similarity	NPC292416
0.6712	Remote Similarity	NPC475596
0.6712	Remote Similarity	NPC475303
0.6712	Remote Similarity	NPC212766
0.6703	Remote Similarity	NPC302159
0.6703	Remote Similarity	NPC107287
0.6696	Remote Similarity	NPC327769
0.6696	Remote Similarity	NPC35208
0.6696	Remote Similarity	NPC475426
0.6685	Remote Similarity	NPC471323
0.6683	Remote Similarity	NPC38823
0.6683	Remote Similarity	NPC207033
0.6682	Remote Similarity	NPC472762

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC182814 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	140
0.1-0.2	394
0.2-0.3	817
0.3-0.4	1622
0.4-0.5	3559
0.5-0.6	2150
0.6-0.7	461
0.7-0.8	18
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
0.7685	Intermediate Similarity	NPD8326	Phase 3
0.7685	Intermediate Similarity	NPD8325	Phase 3
0.7685	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD5088	Discontinued
0.7313	Intermediate Similarity	NPD7396	Approved
0.7283	Intermediate Similarity	NPD4174	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD8372	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD2896	Discontinued
0.7158	Intermediate Similarity	NPD8037	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD8036	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4805	Approved
0.7098	Intermediate Similarity	NPD8468	Phase 2
0.7092	Intermediate Similarity	NPD2544	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD8409	Suspended
0.7041	Intermediate Similarity	NPD7234	Approved
0.7041	Intermediate Similarity	NPD7233	Approved
0.7033	Intermediate Similarity	NPD2809	Approved
0.7029	Intermediate Similarity	NPD4804	Approved
0.6979	Remote Similarity	NPD8304	Clinical (unspecified phase)
0.6973	Remote Similarity	NPD2511	Approved
0.697	Remote Similarity	NPD1977	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD4086	Phase 1
0.695	Remote Similarity	NPD4427	Phase 2
0.6935	Remote Similarity	NPD4239	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6529	Discontinued
0.6898	Remote Similarity	NPD6635	Approved
0.6884	Remote Similarity	NPD6298	Discontinued
0.6872	Remote Similarity	NPD751	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD820	Phase 3
0.6856	Remote Similarity	NPD5897	Approved
0.6856	Remote Similarity	NPD5899	Approved
0.6856	Remote Similarity	NPD5898	Approved
0.684	Remote Similarity	NPD8370	Discontinued
0.6834	Remote Similarity	NPD8063	Discontinued
0.6832	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD5255	Approved
0.6823	Remote Similarity	NPD5322	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD4526	Approved
0.6816	Remote Similarity	NPD4529	Approved
0.6816	Remote Similarity	NPD4528	Approved
0.6806	Remote Similarity	NPD485	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD6739	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD8375	Approved
0.678	Remote Similarity	NPD1380	Discovery
0.6776	Remote Similarity	NPD7913	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD6665	Discontinued
0.6759	Remote Similarity	NPD8479	Phase 2
0.6758	Remote Similarity	NPD5640	Discontinued
0.6753	Remote Similarity	NPD8123	Approved
0.6753	Remote Similarity	NPD8122	Approved
0.6751	Remote Similarity	NPD1096	Discontinued
0.675	Remote Similarity	NPD4081	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3911	Approved
0.6744	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD510	Phase 1
0.6739	Remote Similarity	NPD8371	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD8408	Discontinued
0.6734	Remote Similarity	NPD8020	Approved
0.6734	Remote Similarity	NPD8021	Approved
0.672	Remote Similarity	NPD6026	Approved
0.6709	Remote Similarity	NPD8373	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD5862	Discovery
0.6697	Remote Similarity	NPD8356	Approved
0.6685	Remote Similarity	NPD203	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD2582	Approved
0.6684	Remote Similarity	NPD6182	Approved
0.6684	Remote Similarity	NPD2581	Approved
0.6684	Remote Similarity	NPD6183	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD43	Approved
0.6682	Remote Similarity	NPD5149	Phase 2
0.6682	Remote Similarity	NPD5148	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3321	Discontinued
0.6667	Remote Similarity	NPD1382	Phase 2
0.6667	Remote Similarity	NPD1383	Phase 3
0.6652	Remote Similarity	NPD7886	Phase 2
0.6652	Remote Similarity	NPD7885	Phase 2
0.6652	Remote Similarity	NPD8291	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD4036	Approved
0.6651	Remote Similarity	NPD4039	Approved
0.6651	Remote Similarity	NPD32	Approved
0.6651	Remote Similarity	NPD4033	Approved
0.6651	Remote Similarity	NPD4038	Approved
0.6651	Remote Similarity	NPD4034	Approved
0.6651	Remote Similarity	NPD4122	Approved
0.6651	Remote Similarity	NPD4037	Approved
0.6651	Remote Similarity	NPD4035	Approved
0.6651	Remote Similarity	NPD31	Approved
0.665	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD3795	Approved
0.6636	Remote Similarity	NPD3794	Approved
0.663	Remote Similarity	NPD1427	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD4500	Approved
0.6618	Remote Similarity	NPD4602	Approved
0.6618	Remote Similarity	NPD4501	Approved
0.6618	Remote Similarity	NPD7944	Discontinued
0.6617	Remote Similarity	NPD6068	Discontinued
0.6616	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD180	Clinical (unspecified phase)
0.6592	Remote Similarity	NPD8374	Phase 3
0.6591	Remote Similarity	NPD1627	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD7562	Approved
0.6587	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD7482	Phase 2
0.6583	Remote Similarity	NPD7483	Phase 2
0.6577	Remote Similarity	NPD8430	Approved
0.6576	Remote Similarity	NPD4702	Approved
0.6576	Remote Similarity	NPD4703	Approved
0.657	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD9075	Approved
0.6557	Remote Similarity	NPD9074	Approved
0.6552	Remote Similarity	NPD2336	Approved
0.655	Remote Similarity	NPD4889	Approved
0.655	Remote Similarity	NPD5075	Discontinued
0.6549	Remote Similarity	NPD8329	Phase 3
0.6544	Remote Similarity	NPD4989	Phase 2
0.6532	Remote Similarity	NPD8289	Discontinued
0.6531	Remote Similarity	NPD5104	Approved
0.6528	Remote Similarity	NPD4640	Approved
0.6528	Remote Similarity	NPD4638	Approved
0.6528	Remote Similarity	NPD4639	Approved
0.6522	Remote Similarity	NPD7777	Approved
0.6522	Remote Similarity	NPD53	Approved
0.6522	Remote Similarity	NPD7778	Approved
0.652	Remote Similarity	NPD5317	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD1649	Discontinued
0.6513	Remote Similarity	NPD750	Phase 2
0.6512	Remote Similarity	NPD7069	Discontinued
0.651	Remote Similarity	NPD2915	Discontinued
0.6508	Remote Similarity	NPD4671	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD4669	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD4670	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD3813	Approved
0.6497	Remote Similarity	NPD6641	Approved
0.6497	Remote Similarity	NPD6642	Approved
0.6495	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD4903	Approved
0.6493	Remote Similarity	NPD4905	Approved
0.6493	Remote Similarity	NPD4906	Approved
0.6486	Remote Similarity	NPD9271	Approved
0.6477	Remote Similarity	NPD9206	Approved
0.6477	Remote Similarity	NPD9207	Approved
0.6477	Remote Similarity	NPD5611	Phase 2
0.6476	Remote Similarity	NPD6477	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD6206	Phase 1
0.6468	Remote Similarity	NPD3082	Discontinued
0.6462	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD4904	Approved
0.6462	Remote Similarity	NPD6732	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD7957	Phase 1
0.6459	Remote Similarity	NPD4396	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD6479	Discontinued
0.6455	Remote Similarity	NPD3280	Approved
0.6453	Remote Similarity	NPD4334	Discontinued
0.645	Remote Similarity	NPD2095	Phase 2
0.645	Remote Similarity	NPD2094	Phase 2
0.645	Remote Similarity	NPD2092	Phase 2
0.6448	Remote Similarity	NPD3717	Discontinued
0.6444	Remote Similarity	NPD9506	Approved
0.6443	Remote Similarity	NPD6872	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD6569	Phase 2
0.6436	Remote Similarity	NPD4375	Approved
0.6432	Remote Similarity	NPD6148	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD107	Approved
0.6429	Remote Similarity	NPD7727	Phase 2
0.6425	Remote Similarity	NPD2307	Discontinued
0.6422	Remote Similarity	NPD6281	Approved
0.6422	Remote Similarity	NPD3394	Approved
0.6422	Remote Similarity	NPD3393	Approved
0.6422	Remote Similarity	NPD3389	Approved
0.6418	Remote Similarity	NPD2416	Approved
0.6418	Remote Similarity	NPD2096	Phase 2
0.6418	Remote Similarity	NPD2091	Phase 2
0.6418	Remote Similarity	NPD6178	Phase 3
0.6418	Remote Similarity	NPD2417	Approved
0.6415	Remote Similarity	NPD8169	Discontinued
0.6415	Remote Similarity	NPD7712	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD6361	Phase 2
0.6402	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.64	Remote Similarity	NPD3178	Discontinued
0.64	Remote Similarity	NPD3386	Phase 2
0.6398	Remote Similarity	NPD7561	Approved
0.639	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD5975	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD4021	Phase 2
0.6368	Remote Similarity	NPD5487	Phase 1
0.6368	Remote Similarity	NPD8072	Approved
0.6359	Remote Similarity	NPD4376	Phase 3
0.6359	Remote Similarity	NPD5505	Discontinued
0.6359	Remote Similarity	NPD3288	Approved
0.6355	Remote Similarity	NPD3039	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD201	Phase 2
0.6354	Remote Similarity	NPD200	Phase 2
0.6346	Remote Similarity	NPD6226	Phase 3
0.6345	Remote Similarity	NPD2076	Approved
0.6345	Remote Similarity	NPD2077	Approved
0.6344	Remote Similarity	NPD7469	Discontinued
0.6343	Remote Similarity	NPD6204	Clinical (unspecified phase)

Structure

CID182814 OpenBabel06191715562D 36 38 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 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 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 2 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 0.0000 -3.0000 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 6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 5 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 -0.0000 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 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 8 25 2 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 34 1 0 0 0 0 12 2 1 6 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 14 3 1 6 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 7 1 6 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 10 1 1 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 6 0 0 0 19 20 1 0 0 0 0 19 28 1 1 0 0 0 20 24 1 0 0 0 0 20 29 1 6 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 36 1 1 0 0 0 24 35 1 0 0 0 0 24 36 1 1 0 0 0 M CHG 2 25 1 33 -1 M END $$$$

External Identifiers

PubChem CID	76335387
ChEMBL	CHEMBL3092662
ZINC

Physicochemical Properties

Molecular Weight:	507.17
ALogP:	-4.4467
MLogP:	2.78
XLogP:	0.398
# Rotatable Bonds:	16
Polar Surface Area:	189.92
# H-Bond Aceptor:	11
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	36

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