NPASS Natural Product

Natural Product: NPC93574

Natural Product ID:	NPC93574
Common Name:	3-Ketoadociaquinone B
IUPAC Name:
Synonyms:
Molecular Formula:	C22H15NO7S
Standard InCHIKey:	DYJUMFWVRNTZRF-QFIPXVFZSA-N
Standard InCHI:	InChI=1S/C22H15NO7S/c1-22-3-2-14(24)12-8-30-20(15(12)22)18(26)11-6-9-10(7-13(11)22)19(27)21-16(17(9)25)23-4-5-31(21,28)29/h6-8,23H,2-5H2,1H3/t22-/m0/s1
Canonical SMILES:	O=C1c2cc3C(=O)c4occ5c4[C@@](c3cc2C(=O)C2=C1NCCS2(=O)=O)(C)CCC5=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
NPO32714	xestospongia	Genus	Petrosiidae	Eukaryota		South Pacific		PMID[20634081]

Biological Activity

Activity Type	# Activity
IC50	6
Others	2

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Organism	2
Others	3
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4120	nM	23832254
NPT2	Others	Unspecified		IC50	=	3750	nM	19422205
NPT1225	Organism	Plasmodium falciparum (isolate FcB1 / Columbia)	Plasmodium falciparum FcB1/Columbia	IC50	=	3890	nM	PubChem BioAssay data set
NPT4422	Individual Protein	Phospholipase A2 (Bee)	Apis mellifera	IC50	=	105000	nM	10924160
NPT2	Others	Unspecified		Ratio IC50	=	5		21660118
NPT2	Others	Unspecified		Ratio IC50	=	5		24900847
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	45000	nM	PubChem BioAssay data set
NPT1180	Protein Complex	Protein farnesyltransferase	Homo sapiens	IC50	=	9270	nM	19364864

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 NPC93574 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	259
0.1-0.2	1741
0.2-0.3	4271
0.3-0.4	8721
0.4-0.5	7726
0.5-0.6	7695
0.6-0.7	455
0.7-0.8	17
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC255861
0.9615	High Similarity	NPC268170
0.9032	High Similarity	NPC163867
0.8229	Intermediate Similarity	NPC472358
0.7744	Intermediate Similarity	NPC472533
0.7735	Intermediate Similarity	NPC192069
0.7418	Intermediate Similarity	NPC114513
0.7418	Intermediate Similarity	NPC245522
0.734	Intermediate Similarity	NPC88958
0.7249	Intermediate Similarity	NPC23559
0.7194	Intermediate Similarity	NPC473945
0.7151	Intermediate Similarity	NPC281398
0.7105	Intermediate Similarity	NPC282793
0.7097	Intermediate Similarity	NPC478166
0.709	Intermediate Similarity	NPC144010
0.7081	Intermediate Similarity	NPC117674
0.7068	Intermediate Similarity	NPC469966
0.7068	Intermediate Similarity	NPC179170
0.7053	Intermediate Similarity	NPC145830
0.7043	Intermediate Similarity	NPC93241
0.7043	Intermediate Similarity	NPC27798
0.6935	Remote Similarity	NPC44602
0.6915	Remote Similarity	NPC233763
0.6907	Remote Similarity	NPC221992
0.6902	Remote Similarity	NPC265181
0.6786	Remote Similarity	NPC10051
0.6786	Remote Similarity	NPC299094
0.6757	Remote Similarity	NPC177262
0.675	Remote Similarity	NPC472784
0.6726	Remote Similarity	NPC313582
0.6684	Remote Similarity	NPC472298
0.6637	Remote Similarity	NPC478048
0.6633	Remote Similarity	NPC472786
0.6633	Remote Similarity	NPC25351
0.6615	Remote Similarity	NPC471613
0.6607	Remote Similarity	NPC478046
0.6607	Remote Similarity	NPC314914
0.6607	Remote Similarity	NPC478047
0.6607	Remote Similarity	NPC328856
0.6607	Remote Similarity	NPC321226
0.6607	Remote Similarity	NPC180210
0.6601	Remote Similarity	NPC472894
0.6593	Remote Similarity	NPC170101
0.6582	Remote Similarity	NPC10429
0.658	Remote Similarity	NPC252208
0.6578	Remote Similarity	NPC316368
0.6578	Remote Similarity	NPC284236
0.6566	Remote Similarity	NPC81405
0.6553	Remote Similarity	NPC167340
0.655	Remote Similarity	NPC472781
0.655	Remote Similarity	NPC472782
0.6546	Remote Similarity	NPC95526
0.6546	Remote Similarity	NPC280025
0.6533	Remote Similarity	NPC140952
0.6528	Remote Similarity	NPC224418
0.652	Remote Similarity	NPC302392
0.6517	Remote Similarity	NPC472783
0.6517	Remote Similarity	NPC472780
0.6513	Remote Similarity	NPC226578
0.651	Remote Similarity	NPC290038
0.6508	Remote Similarity	NPC18904
0.6497	Remote Similarity	NPC24232
0.6477	Remote Similarity	NPC474261
0.6471	Remote Similarity	NPC217914
0.6465	Remote Similarity	NPC41719
0.6462	Remote Similarity	NPC474107
0.6455	Remote Similarity	NPC233707
0.645	Remote Similarity	NPC104380
0.645	Remote Similarity	NPC473282
0.645	Remote Similarity	NPC217602
0.645	Remote Similarity	NPC476404
0.645	Remote Similarity	NPC294300
0.645	Remote Similarity	NPC317900
0.6445	Remote Similarity	NPC329790
0.6443	Remote Similarity	NPC470019
0.6443	Remote Similarity	NPC250331
0.6425	Remote Similarity	NPC157958
0.6422	Remote Similarity	NPC473753
0.6422	Remote Similarity	NPC316164
0.6422	Remote Similarity	NPC473766
0.6418	Remote Similarity	NPC333139
0.6414	Remote Similarity	NPC44606
0.6414	Remote Similarity	NPC27615
0.6404	Remote Similarity	NPC56358
0.6404	Remote Similarity	NPC472664
0.6402	Remote Similarity	NPC284184
0.6396	Remote Similarity	NPC472787
0.6382	Remote Similarity	NPC75310
0.6373	Remote Similarity	NPC53016
0.6373	Remote Similarity	NPC475779
0.6368	Remote Similarity	NPC473368
0.635	Remote Similarity	NPC478161
0.635	Remote Similarity	NPC478159
0.635	Remote Similarity	NPC3898
0.6349	Remote Similarity	NPC307401
0.6349	Remote Similarity	NPC42400
0.6349	Remote Similarity	NPC232996
0.6346	Remote Similarity	NPC91650
0.6343	Remote Similarity	NPC174783
0.6341	Remote Similarity	NPC279768
0.6341	Remote Similarity	NPC270312
0.6341	Remote Similarity	NPC316262
0.6341	Remote Similarity	NPC314653
0.6337	Remote Similarity	NPC287559
0.6337	Remote Similarity	NPC472299
0.6333	Remote Similarity	NPC295914
0.6332	Remote Similarity	NPC130015
0.6332	Remote Similarity	NPC38361
0.633	Remote Similarity	NPC324117
0.6329	Remote Similarity	NPC20734
0.6327	Remote Similarity	NPC478163
0.6324	Remote Similarity	NPC57552
0.6324	Remote Similarity	NPC193998
0.6321	Remote Similarity	NPC214629
0.6316	Remote Similarity	NPC301341
0.6313	Remote Similarity	NPC135303
0.6313	Remote Similarity	NPC148423
0.6311	Remote Similarity	NPC298071
0.6308	Remote Similarity	NPC262198
0.6308	Remote Similarity	NPC62799
0.6306	Remote Similarity	NPC314946
0.6306	Remote Similarity	NPC126211
0.6305	Remote Similarity	NPC313368
0.63	Remote Similarity	NPC472785
0.63	Remote Similarity	NPC133817
0.63	Remote Similarity	NPC214632
0.63	Remote Similarity	NPC476443
0.63	Remote Similarity	NPC290927
0.6294	Remote Similarity	NPC472839
0.6293	Remote Similarity	NPC132054
0.6287	Remote Similarity	NPC472823
0.6287	Remote Similarity	NPC67197
0.6287	Remote Similarity	NPC201127
0.6287	Remote Similarity	NPC123153
0.6286	Remote Similarity	NPC472665
0.6283	Remote Similarity	NPC202260
0.6281	Remote Similarity	NPC472407
0.6281	Remote Similarity	NPC475777
0.628	Remote Similarity	NPC472660
0.6278	Remote Similarity	NPC314596
0.6276	Remote Similarity	NPC471346
0.6275	Remote Similarity	NPC475039
0.6275	Remote Similarity	NPC476035
0.6275	Remote Similarity	NPC14499
0.6273	Remote Similarity	NPC311781
0.627	Remote Similarity	NPC59502
0.6269	Remote Similarity	NPC263337
0.6269	Remote Similarity	NPC233776
0.6269	Remote Similarity	NPC473152
0.6263	Remote Similarity	NPC46551
0.6256	Remote Similarity	NPC2672
0.625	Remote Similarity	NPC218204
0.625	Remote Similarity	NPC61157
0.625	Remote Similarity	NPC63514
0.625	Remote Similarity	NPC184391
0.625	Remote Similarity	NPC473681
0.625	Remote Similarity	NPC471863
0.6244	Remote Similarity	NPC478018
0.6244	Remote Similarity	NPC276735
0.6244	Remote Similarity	NPC67346
0.6243	Remote Similarity	NPC1249
0.6243	Remote Similarity	NPC209858
0.6238	Remote Similarity	NPC472283
0.6237	Remote Similarity	NPC103134
0.6232	Remote Similarity	NPC191012
0.6232	Remote Similarity	NPC17274
0.6232	Remote Similarity	NPC475109
0.6232	Remote Similarity	NPC472895
0.6232	Remote Similarity	NPC85047
0.6232	Remote Similarity	NPC120857
0.623	Remote Similarity	NPC186647
0.6227	Remote Similarity	NPC314738
0.6227	Remote Similarity	NPC109403
0.6227	Remote Similarity	NPC261012
0.6226	Remote Similarity	NPC5671
0.6225	Remote Similarity	NPC471003
0.6225	Remote Similarity	NPC18986
0.6221	Remote Similarity	NPC295436
0.622	Remote Similarity	NPC315306
0.622	Remote Similarity	NPC313717
0.6219	Remote Similarity	NPC208806
0.6215	Remote Similarity	NPC228209
0.6214	Remote Similarity	NPC100849
0.6214	Remote Similarity	NPC121995
0.6213	Remote Similarity	NPC314987
0.6212	Remote Similarity	NPC306788
0.6207	Remote Similarity	NPC474611
0.6207	Remote Similarity	NPC474637
0.6205	Remote Similarity	NPC142113
0.6205	Remote Similarity	NPC163948
0.6205	Remote Similarity	NPC199044
0.6205	Remote Similarity	NPC472840
0.6205	Remote Similarity	NPC238843
0.6202	Remote Similarity	NPC95715
0.6198	Remote Similarity	NPC474722
0.6197	Remote Similarity	NPC70318
0.6197	Remote Similarity	NPC149571
0.6195	Remote Similarity	NPC61382
0.6195	Remote Similarity	NPC24761
0.6195	Remote Similarity	NPC103816

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC93574 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	166
0.1-0.2	839
0.2-0.3	1024
0.3-0.4	2567
0.4-0.5	3085
0.5-0.6	1354
0.6-0.7	126
0.7-0.8	0
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
0.6943	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD1471	Phase 3
0.6857	Remote Similarity	NPD5564	Approved
0.685	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD7627	Approved
0.6776	Remote Similarity	NPD7626	Approved
0.6636	Remote Similarity	NPD6250	Discontinued
0.6607	Remote Similarity	NPD5980	Discovery
0.6531	Remote Similarity	NPD5890	Approved
0.6531	Remote Similarity	NPD5889	Approved
0.6436	Remote Similarity	NPD5262	Discontinued
0.6422	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6418	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD7475	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD6279	Approved
0.6414	Remote Similarity	NPD6280	Approved
0.6404	Remote Similarity	NPD6808	Phase 2
0.6404	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD6585	Discontinued
0.6376	Remote Similarity	NPD4107	Approved
0.6371	Remote Similarity	NPD3752	Phase 2
0.6368	Remote Similarity	NPD7693	Approved
0.6356	Remote Similarity	NPD5480	Clinical (unspecified phase)
0.633	Remote Similarity	NPD8285	Discontinued
0.6316	Remote Similarity	NPD6764	Approved
0.6316	Remote Similarity	NPD6765	Approved
0.6298	Remote Similarity	NPD4981	Phase 2
0.628	Remote Similarity	NPD7177	Discontinued
0.628	Remote Similarity	NPD2163	Approved
0.6277	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD4482	Phase 3
0.6267	Remote Similarity	NPD3659	Discontinued
0.6266	Remote Similarity	NPD4505	Phase 1
0.6263	Remote Similarity	NPD2651	Approved
0.6263	Remote Similarity	NPD2649	Approved
0.625	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6844	Discontinued
0.625	Remote Similarity	NPD5355	Approved
0.625	Remote Similarity	NPD4859	Phase 1
0.625	Remote Similarity	NPD5356	Approved
0.625	Remote Similarity	NPD4503	Phase 2
0.6244	Remote Similarity	NPD3057	Approved
0.624	Remote Similarity	NPD7162	Approved
0.6238	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.6237	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6233	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6227	Remote Similarity	NPD6780	Approved
0.6227	Remote Similarity	NPD6781	Approved
0.6227	Remote Similarity	NPD6782	Approved
0.6227	Remote Similarity	NPD6779	Approved
0.6227	Remote Similarity	NPD6778	Approved
0.6227	Remote Similarity	NPD6777	Approved
0.6227	Remote Similarity	NPD6776	Approved
0.6224	Remote Similarity	NPD4662	Approved
0.6224	Remote Similarity	NPD4661	Approved
0.6213	Remote Similarity	NPD8469	Approved
0.6213	Remote Similarity	NPD3899	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD7190	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6197	Remote Similarity	NPD6990	Approved
0.6197	Remote Similarity	NPD6989	Approved
0.6193	Remote Similarity	NPD6834	Approved
0.6182	Remote Similarity	NPD3297	Approved
0.6181	Remote Similarity	NPD3226	Approved
0.6179	Remote Similarity	NPD2971	Approved
0.6179	Remote Similarity	NPD2968	Approved
0.6174	Remote Similarity	NPD8404	Phase 2
0.6171	Remote Similarity	NPD2972	Approved
0.6171	Remote Similarity	NPD3533	Approved
0.6146	Remote Similarity	NPD2531	Phase 2
0.6143	Remote Similarity	NPD7696	Phase 3
0.6143	Remote Similarity	NPD7697	Approved
0.6143	Remote Similarity	NPD7698	Approved
0.614	Remote Similarity	NPD6040	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD1309	Phase 2
0.6127	Remote Similarity	NPD1307	Phase 2
0.6122	Remote Similarity	NPD6066	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD1247	Approved
0.6116	Remote Similarity	NPD7871	Phase 2
0.6116	Remote Similarity	NPD7870	Phase 2
0.6114	Remote Similarity	NPD2346	Discontinued
0.6114	Remote Similarity	NPD5953	Discontinued
0.6106	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD2491	Approved
0.6098	Remote Similarity	NPD5709	Phase 3
0.6096	Remote Similarity	NPD5676	Approved
0.6094	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD3863	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD8434	Phase 2
0.6081	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6081	Remote Similarity	NPD5457	Discontinued
0.6081	Remote Similarity	NPD2339	Phase 3
0.608	Remote Similarity	NPD2901	Approved
0.608	Remote Similarity	NPD2900	Approved
0.6075	Remote Similarity	NPD6734	Clinical (unspecified phase)
0.6075	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6073	Remote Similarity	NPD6534	Approved
0.6073	Remote Similarity	NPD6535	Approved
0.6071	Remote Similarity	NPD7435	Discontinued
0.6068	Remote Similarity	NPD8366	Approved
0.6068	Remote Similarity	NPD4666	Phase 3
0.6068	Remote Similarity	NPD7907	Approved
0.6061	Remote Similarity	NPD5025	Approved
0.6056	Remote Similarity	NPD1891	Discontinued
0.6044	Remote Similarity	NPD3298	Approved
0.6035	Remote Similarity	NPD7701	Phase 2
0.6034	Remote Similarity	NPD8491	Approved
0.6031	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD2344	Approved
0.6029	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6027	Remote Similarity	NPD3448	Approved
0.6026	Remote Similarity	NPD7801	Approved
0.6019	Remote Similarity	NPD2942	Phase 2
0.6018	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD2975	Approved
0.6018	Remote Similarity	NPD2974	Approved
0.6018	Remote Similarity	NPD2973	Approved
0.6017	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.601	Remote Similarity	NPD7229	Phase 3
0.6009	Remote Similarity	NPD2488	Approved
0.6009	Remote Similarity	NPD7039	Approved
0.6009	Remote Similarity	NPD7038	Approved
0.6009	Remote Similarity	NPD2490	Approved
0.6	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6	Remote Similarity	NPD920	Approved
0.5991	Remote Similarity	NPD7699	Phase 2
0.5991	Remote Similarity	NPD7700	Phase 2
0.5983	Remote Similarity	NPD4111	Phase 1
0.5983	Remote Similarity	NPD4665	Approved
0.5971	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD3142	Approved
0.5969	Remote Similarity	NPD3140	Approved
0.5965	Remote Similarity	NPD5950	Discontinued
0.5962	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.5961	Remote Similarity	NPD6677	Suspended
0.5953	Remote Similarity	NPD6146	Clinical (unspecified phase)
0.5951	Remote Similarity	NPD5977	Approved
0.5951	Remote Similarity	NPD5978	Approved
0.5942	Remote Similarity	NPD919	Approved
0.5938	Remote Similarity	NPD4580	Approved
0.5931	Remote Similarity	NPD7301	Phase 3
0.5931	Remote Similarity	NPD7577	Discontinued
0.5928	Remote Similarity	NPD6871	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.5921	Remote Similarity	NPD5143	Clinical (unspecified phase)
0.592	Remote Similarity	NPD7427	Discontinued
0.592	Remote Similarity	NPD4727	Phase 1
0.5915	Remote Similarity	NPD5441	Clinical (unspecified phase)
0.5913	Remote Similarity	NPD1559	Discontinued
0.5911	Remote Similarity	NPD2493	Approved
0.5911	Remote Similarity	NPD6321	Discontinued
0.5911	Remote Similarity	NPD2494	Approved
0.5909	Remote Similarity	NPD2309	Approved
0.5909	Remote Similarity	NPD3269	Clinical (unspecified phase)
0.5907	Remote Similarity	NPD8311	Discontinued
0.5905	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.5901	Remote Similarity	NPD4361	Phase 2
0.5901	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.589	Remote Similarity	NPD7235	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD1252	Clinical (unspecified phase)
0.5887	Remote Similarity	NPD1945	Phase 1
0.5885	Remote Similarity	NPD6823	Phase 2
0.5885	Remote Similarity	NPD8162	Phase 2
0.5885	Remote Similarity	NPD6959	Discontinued
0.5885	Remote Similarity	NPD8163	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD6212	Phase 3
0.5882	Remote Similarity	NPD6213	Phase 3
0.5882	Remote Similarity	NPD6873	Phase 2
0.5882	Remote Similarity	NPD6181	Discontinued
0.5882	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.5875	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.5875	Remote Similarity	NPD8059	Phase 3
0.587	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.5869	Remote Similarity	NPD6042	Phase 2
0.5869	Remote Similarity	NPD42	Phase 2
0.5865	Remote Similarity	NPD6862	Phase 2
0.5864	Remote Similarity	NPD2313	Discontinued
0.586	Remote Similarity	NPD1298	Discontinued
0.5857	Remote Similarity	NPD5711	Approved
0.5857	Remote Similarity	NPD5710	Approved
0.5856	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.5852	Remote Similarity	NPD7584	Approved
0.585	Remote Similarity	NPD3950	Discontinued
0.5845	Remote Similarity	NPD6835	Approved
0.5845	Remote Similarity	NPD7291	Discontinued
0.5844	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.5844	Remote Similarity	NPD7874	Approved
0.5842	Remote Similarity	NPD3869	Phase 3
0.5842	Remote Similarity	NPD3873	Phase 3
0.5841	Remote Similarity	NPD3452	Approved
0.5841	Remote Similarity	NPD3450	Approved
0.5841	Remote Similarity	NPD4956	Approved
0.584	Remote Similarity	NPD5410	Discontinued
0.5837	Remote Similarity	NPD3250	Phase 1
0.5833	Remote Similarity	NPD6599	Discontinued
0.5833	Remote Similarity	NPD8320	Phase 1
0.5833	Remote Similarity	NPD7713	Phase 3
0.5833	Remote Similarity	NPD8319	Approved
0.5833	Remote Similarity	NPD4583	Approved

Structure

NPC93574 OpenBabel07101719152D 31 36 0 0 1 0 0 0 0 0999 V2000 -3.2823 0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 -1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8609 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9195 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 -1.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 0.1004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9809 1.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -2.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -2.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 -1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 31 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 14 24 2 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 0 0 0 0 19 27 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 1 1 6 0 0 0 28 31 2 0 0 0 0 29 31 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11328051
ChEMBL	CHEMBL1214422
ZINC

Physicochemical Properties

Molecular Weight:	437.06
ALogP:	-2.0881
MLogP:	2.89
XLogP:	0.85
# Rotatable Bonds:	1
Polar Surface Area:	135.97
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	31

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