NPASS Natural Product

Natural Product: NPC165743

Natural Product ID:	NPC165743
Common Name:	Bionectin A
IUPAC Name:
Synonyms:
Molecular Formula:	C22H18N4O3S2
Standard InCHIKey:	SOXYUWXVVDZFTE-XUJOWKJQSA-N
Standard InCHI:	InChI=1S/C22H18N4O3S2/c1-25-17-16(27)26-19-21(12-7-3-5-9-15(12)24-19,18(28)22(26,20(25)29)31-30-17)13-10-23-14-8-4-2-6-11(13)14/h2-10,17-19,23-24,28H,1H3/t17-,18-,19+,21+,22-/m0/s1
Canonical SMILES:	CN1[C@H]2SS[C@@]3(C1=O)N(C2=O)[C@@H]1[C@]([C@@H]3O)(c2c(N1)cccc2)c1c[nH]c2c1cccc2
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
NPO32932	bionectra byssicola f120	Species	NA	NA				PMID[17190469]

Biological Activity

Activity Type	# Activity
MIC	6

Activity Type	# Activity
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	8984155
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	15787455
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	23151320
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	30	ug/ml	23151320
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	30	ug/ml	25621853

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 NPC165743 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	290
0.1-0.2	1827
0.2-0.3	11531
0.3-0.4	12453
0.4-0.5	1815
0.5-0.6	1623
0.6-0.7	1053
0.7-0.8	268
0.8-0.85	12
0.85-0.9	5
0.9-0.95	2
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9902	High Similarity	NPC477175
0.9902	High Similarity	NPC470730
0.9854	High Similarity	NPC475969
0.9854	High Similarity	NPC475859
0.9615	High Similarity	NPC477176
0.9615	High Similarity	NPC470729
0.9571	High Similarity	NPC63279
0.9569	High Similarity	NPC474877
0.9569	High Similarity	NPC477177
0.9526	High Similarity	NPC297642
0.9317	High Similarity	NPC470731
0.9038	High Similarity	NPC470732
0.8618	High Similarity	NPC19170
0.8611	High Similarity	NPC312942
0.8611	High Similarity	NPC327095
0.8571	High Similarity	NPC40455
0.85	High Similarity	NPC297862
0.8402	Intermediate Similarity	NPC476817
0.831	Intermediate Similarity	NPC162860
0.8273	Intermediate Similarity	NPC253987
0.8265	Intermediate Similarity	NPC272174
0.8216	Intermediate Similarity	NPC54420
0.8145	Intermediate Similarity	NPC474896
0.8108	Intermediate Similarity	NPC31097
0.8056	Intermediate Similarity	NPC223791
0.8056	Intermediate Similarity	NPC107077
0.8037	Intermediate Similarity	NPC478157
0.8035	Intermediate Similarity	NPC478028
0.8009	Intermediate Similarity	NPC477714
0.7981	Intermediate Similarity	NPC475506
0.7972	Intermediate Similarity	NPC478158
0.7965	Intermediate Similarity	NPC478029
0.7964	Intermediate Similarity	NPC477715
0.7944	Intermediate Similarity	NPC155143
0.7932	Intermediate Similarity	NPC14812
0.7928	Intermediate Similarity	NPC281049
0.7925	Intermediate Similarity	NPC171317
0.7907	Intermediate Similarity	NPC477179
0.787	Intermediate Similarity	NPC477178
0.787	Intermediate Similarity	NPC477181
0.787	Intermediate Similarity	NPC254850
0.787	Intermediate Similarity	NPC477180
0.7844	Intermediate Similarity	NPC470491
0.784	Intermediate Similarity	NPC473640
0.7837	Intermediate Similarity	NPC17059
0.7834	Intermediate Similarity	NPC477173
0.7834	Intermediate Similarity	NPC477174
0.7834	Intermediate Similarity	NPC470490
0.7828	Intermediate Similarity	NPC54744
0.7818	Intermediate Similarity	NPC320968
0.7798	Intermediate Similarity	NPC470488
0.7788	Intermediate Similarity	NPC473376
0.7788	Intermediate Similarity	NPC94752
0.7783	Intermediate Similarity	NPC75634
0.7783	Intermediate Similarity	NPC110602
0.7783	Intermediate Similarity	NPC294693
0.7783	Intermediate Similarity	NPC31385
0.7783	Intermediate Similarity	NPC75726
0.7768	Intermediate Similarity	NPC475736
0.7763	Intermediate Similarity	NPC471945
0.7763	Intermediate Similarity	NPC475259
0.7763	Intermediate Similarity	NPC471950
0.7727	Intermediate Similarity	NPC471951
0.7727	Intermediate Similarity	NPC471946
0.7724	Intermediate Similarity	NPC263117
0.7724	Intermediate Similarity	NPC242872
0.7724	Intermediate Similarity	NPC125181
0.7714	Intermediate Similarity	NPC213629
0.7696	Intermediate Similarity	NPC191382
0.7696	Intermediate Similarity	NPC56109
0.7692	Intermediate Similarity	NPC191817
0.7692	Intermediate Similarity	NPC475359
0.7685	Intermediate Similarity	NPC470497
0.7675	Intermediate Similarity	NPC64216
0.7672	Intermediate Similarity	NPC89987
0.7649	Intermediate Similarity	NPC321939
0.7642	Intermediate Similarity	NPC474196
0.7639	Intermediate Similarity	NPC100321
0.7632	Intermediate Similarity	NPC155444
0.7621	Intermediate Similarity	NPC474195
0.7608	Intermediate Similarity	NPC228835
0.7607	Intermediate Similarity	NPC325976
0.7586	Intermediate Similarity	NPC69843
0.7581	Intermediate Similarity	NPC314056
0.7579	Intermediate Similarity	NPC478011
0.7579	Intermediate Similarity	NPC478012
0.7558	Intermediate Similarity	NPC293917
0.7557	Intermediate Similarity	NPC323927
0.7549	Intermediate Similarity	NPC314176
0.7547	Intermediate Similarity	NPC321708
0.7545	Intermediate Similarity	NPC470489
0.7533	Intermediate Similarity	NPC473310
0.7512	Intermediate Similarity	NPC131887
0.7512	Intermediate Similarity	NPC52557
0.7511	Intermediate Similarity	NPC326363
0.75	Intermediate Similarity	NPC11126
0.75	Intermediate Similarity	NPC476491
0.749	Intermediate Similarity	NPC478013
0.7489	Intermediate Similarity	NPC472285
0.7489	Intermediate Similarity	NPC300183
0.7488	Intermediate Similarity	NPC15102
0.7465	Intermediate Similarity	NPC175474
0.7464	Intermediate Similarity	NPC91179
0.7457	Intermediate Similarity	NPC24370
0.7457	Intermediate Similarity	NPC319232
0.7455	Intermediate Similarity	NPC476874
0.7449	Intermediate Similarity	NPC478006
0.7445	Intermediate Similarity	NPC471192
0.7443	Intermediate Similarity	NPC49196
0.7443	Intermediate Similarity	NPC195461
0.7443	Intermediate Similarity	NPC252338
0.7443	Intermediate Similarity	NPC81654
0.7443	Intermediate Similarity	NPC79129
0.7443	Intermediate Similarity	NPC249150
0.7443	Intermediate Similarity	NPC313985
0.7441	Intermediate Similarity	NPC472294
0.7431	Intermediate Similarity	NPC50503
0.7429	Intermediate Similarity	NPC314882
0.7425	Intermediate Similarity	NPC475258
0.7422	Intermediate Similarity	NPC54981
0.7412	Intermediate Similarity	NPC238945
0.741	Intermediate Similarity	NPC315467
0.7395	Intermediate Similarity	NPC473763
0.7395	Intermediate Similarity	NPC117244
0.7395	Intermediate Similarity	NPC28945
0.7391	Intermediate Similarity	NPC161861
0.7389	Intermediate Similarity	NPC471194
0.7389	Intermediate Similarity	NPC471193
0.7389	Intermediate Similarity	NPC6865
0.7389	Intermediate Similarity	NPC153980
0.7388	Intermediate Similarity	NPC153400
0.7385	Intermediate Similarity	NPC227582
0.7381	Intermediate Similarity	NPC478010
0.7381	Intermediate Similarity	NPC478009
0.7376	Intermediate Similarity	NPC476073
0.7376	Intermediate Similarity	NPC193761
0.7373	Intermediate Similarity	NPC63031
0.7371	Intermediate Similarity	NPC315555
0.7364	Intermediate Similarity	NPC470784
0.7357	Intermediate Similarity	NPC475602
0.7353	Intermediate Similarity	NPC477549
0.7352	Intermediate Similarity	NPC470499
0.7349	Intermediate Similarity	NPC95783
0.7349	Intermediate Similarity	NPC128582
0.7345	Intermediate Similarity	NPC72956
0.7345	Intermediate Similarity	NPC82370
0.7344	Intermediate Similarity	NPC17487
0.7344	Intermediate Similarity	NPC201831
0.7336	Intermediate Similarity	NPC79386
0.7333	Intermediate Similarity	NPC248041
0.7333	Intermediate Similarity	NPC126709
0.7333	Intermediate Similarity	NPC248462
0.7322	Intermediate Similarity	NPC184680
0.7319	Intermediate Similarity	NPC33949
0.7318	Intermediate Similarity	NPC477633
0.7314	Intermediate Similarity	NPC477109
0.7314	Intermediate Similarity	NPC477108
0.7314	Intermediate Similarity	NPC477107
0.7308	Intermediate Similarity	NPC475338
0.7308	Intermediate Similarity	NPC909
0.7301	Intermediate Similarity	NPC234999
0.7301	Intermediate Similarity	NPC475422
0.7297	Intermediate Similarity	NPC260900
0.7292	Intermediate Similarity	NPC470785
0.729	Intermediate Similarity	NPC62749
0.7289	Intermediate Similarity	NPC87755
0.7289	Intermediate Similarity	NPC71238
0.7286	Intermediate Similarity	NPC64436
0.7286	Intermediate Similarity	NPC145885
0.7286	Intermediate Similarity	NPC14113
0.7286	Intermediate Similarity	NPC84827
0.7284	Intermediate Similarity	NPC471506
0.7281	Intermediate Similarity	NPC229348
0.7277	Intermediate Similarity	NPC277350
0.7269	Intermediate Similarity	NPC220852
0.7269	Intermediate Similarity	NPC323752
0.7265	Intermediate Similarity	NPC98715
0.7265	Intermediate Similarity	NPC317701
0.7251	Intermediate Similarity	NPC219336
0.7251	Intermediate Similarity	NPC283219
0.725	Intermediate Similarity	NPC184225
0.725	Intermediate Similarity	NPC285343
0.7249	Intermediate Similarity	NPC474412
0.7246	Intermediate Similarity	NPC317430
0.7244	Intermediate Similarity	NPC166492
0.7244	Intermediate Similarity	NPC473362
0.7243	Intermediate Similarity	NPC99939
0.7243	Intermediate Similarity	NPC308931
0.7238	Intermediate Similarity	NPC267885
0.7236	Intermediate Similarity	NPC477635
0.7236	Intermediate Similarity	NPC477630
0.723	Intermediate Similarity	NPC163055
0.7222	Intermediate Similarity	NPC229893
0.7217	Intermediate Similarity	NPC36405
0.7217	Intermediate Similarity	NPC472027
0.7217	Intermediate Similarity	NPC16659
0.7217	Intermediate Similarity	NPC15840
0.7212	Intermediate Similarity	NPC314957
0.7209	Intermediate Similarity	NPC135601
0.7209	Intermediate Similarity	NPC478077

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC165743 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	564
0.2-0.3	1002
0.3-0.4	1916
0.4-0.5	2350
0.5-0.6	2092
0.6-0.7	958
0.7-0.8	100
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
0.8028	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.7936	Intermediate Similarity	NPD7809	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD7824	Approved
0.788	Intermediate Similarity	NPD8493	Clinical (unspecified phase)
0.7873	Intermediate Similarity	NPD7970	Approved
0.7873	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD7952	Approved
0.787	Intermediate Similarity	NPD7791	Approved
0.787	Intermediate Similarity	NPD7951	Approved
0.787	Intermediate Similarity	NPD7790	Approved
0.787	Intermediate Similarity	NPD7953	Approved
0.787	Intermediate Similarity	NPD7789	Approved
0.787	Intermediate Similarity	NPD7950	Approved
0.7807	Intermediate Similarity	NPD7731	Approved
0.7807	Intermediate Similarity	NPD7730	Approved
0.7797	Intermediate Similarity	NPD7271	Approved
0.7729	Intermediate Similarity	NPD6164	Phase 2
0.7729	Intermediate Similarity	NPD6165	Phase 2
0.7717	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD8272	Phase 2
0.7706	Intermediate Similarity	NPD5426	Phase 3
0.77	Intermediate Similarity	NPD7618	Phase 3
0.77	Intermediate Similarity	NPD7619	Phase 3
0.7696	Intermediate Similarity	NPD7781	Approved
0.7696	Intermediate Similarity	NPD7780	Approved
0.7658	Intermediate Similarity	NPD7470	Discontinued
0.7558	Intermediate Similarity	NPD7621	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD7944	Discontinued
0.7532	Intermediate Similarity	NPD7711	Discontinued
0.7523	Intermediate Similarity	NPD7666	Phase 3
0.7523	Intermediate Similarity	NPD7665	Phase 2
0.7511	Intermediate Similarity	NPD7001	Phase 3
0.7489	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD4601	Approved
0.7443	Intermediate Similarity	NPD4600	Approved
0.7434	Intermediate Similarity	NPD8094	Discontinued
0.7422	Intermediate Similarity	NPD8013	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD8322	Phase 2
0.7397	Intermediate Similarity	NPD6999	Discontinued
0.7397	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD8093	Discontinued
0.7381	Intermediate Similarity	NPD6595	Phase 3
0.738	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD8289	Discontinued
0.7308	Intermediate Similarity	NPD7603	Discontinued
0.7301	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD6732	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD8406	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8169	Discontinued
0.7232	Intermediate Similarity	NPD8115	Approved
0.7232	Intermediate Similarity	NPD7712	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8114	Approved
0.723	Intermediate Similarity	NPD2092	Phase 2
0.723	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD2095	Phase 2
0.723	Intermediate Similarity	NPD2094	Phase 2
0.7225	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6173	Approved
0.7217	Intermediate Similarity	NPD7543	Phase 2
0.7205	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD2091	Phase 2
0.7196	Intermediate Similarity	NPD2096	Phase 2
0.719	Intermediate Similarity	NPD482	Approved
0.7188	Intermediate Similarity	NPD8072	Approved
0.7186	Intermediate Similarity	NPD8000	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8073	Approved
0.7136	Intermediate Similarity	NPD4602	Approved
0.7124	Intermediate Similarity	NPD7168	Phase 3
0.7124	Intermediate Similarity	NPD5199	Approved
0.7124	Intermediate Similarity	NPD5198	Approved
0.7112	Intermediate Similarity	NPD2787	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD6449	Clinical (unspecified phase)
0.71	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD7817	Phase 1
0.7097	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD6664	Approved
0.7067	Intermediate Similarity	NPD6268	Phase 1
0.7067	Intermediate Similarity	NPD6269	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD750	Phase 2
0.7061	Intermediate Similarity	NPD2510	Approved
0.7061	Intermediate Similarity	NPD2509	Approved
0.7056	Intermediate Similarity	NPD4558	Phase 2
0.7054	Intermediate Similarity	NPD7415	Suspended
0.7048	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7957	Phase 1
0.7042	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD8271	Discontinued
0.7028	Intermediate Similarity	NPD5065	Approved
0.7018	Intermediate Similarity	NPD3961	Discontinued
0.7013	Intermediate Similarity	NPD7195	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD2511	Approved
0.7004	Intermediate Similarity	NPD7717	Approved
0.7004	Intermediate Similarity	NPD7716	Approved
0.7004	Intermediate Similarity	NPD5901	Discontinued
0.6996	Remote Similarity	NPD3393	Approved
0.6996	Remote Similarity	NPD3394	Approved
0.6996	Remote Similarity	NPD3389	Approved
0.6996	Remote Similarity	NPD2880	Discontinued
0.6995	Remote Similarity	NPD6044	Discontinued
0.6986	Remote Similarity	NPD6965	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD8247	Approved
0.6984	Remote Similarity	NPD8246	Approved
0.6983	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD4500	Approved
0.6978	Remote Similarity	NPD4501	Approved
0.6977	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD7026	Phase 2
0.6968	Remote Similarity	NPD6665	Discontinued
0.6957	Remote Similarity	NPD2125	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD8250	Phase 2
0.6947	Remote Similarity	NPD5017	Discontinued
0.6947	Remote Similarity	NPD7727	Phase 2
0.6943	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.693	Remote Similarity	NPD4079	Approved
0.693	Remote Similarity	NPD4076	Approved
0.6923	Remote Similarity	NPD8240	Discontinued
0.6923	Remote Similarity	NPD6180	Clinical (unspecified phase)
0.692	Remote Similarity	NPD5003	Discontinued
0.6916	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD2442	Approved
0.6913	Remote Similarity	NPD2443	Approved
0.6899	Remote Similarity	NPD8284	Discontinued
0.6898	Remote Similarity	NPD6277	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD5820	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD4426	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD6995	Phase 1
0.6887	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD2121	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD3505	Approved
0.6884	Remote Similarity	NPD3506	Approved
0.6881	Remote Similarity	NPD6178	Phase 3
0.6878	Remote Similarity	NPD4499	Approved
0.6878	Remote Similarity	NPD5884	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7426	Phase 1
0.6872	Remote Similarity	NPD6263	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD4885	Approved
0.6872	Remote Similarity	NPD8119	Discontinued
0.6864	Remote Similarity	NPD8431	Approved
0.6862	Remote Similarity	NPD7202	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD6615	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD3082	Discontinued
0.6842	Remote Similarity	NPD6454	Clinical (unspecified phase)
0.684	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.684	Remote Similarity	NPD5069	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD4555	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD484	Approved
0.6827	Remote Similarity	NPD8349	Phase 1
0.6826	Remote Similarity	NPD7568	Phase 1
0.6822	Remote Similarity	NPD8256	Approved
0.6822	Remote Similarity	NPD8257	Approved
0.6822	Remote Similarity	NPD8258	Clinical (unspecified phase)
0.682	Remote Similarity	NPD8356	Approved
0.6816	Remote Similarity	NPD6970	Phase 2
0.6814	Remote Similarity	NPD4397	Phase 1
0.6812	Remote Similarity	NPD6176	Phase 1
0.6805	Remote Similarity	NPD8075	Discontinued
0.6804	Remote Similarity	NPD7564	Discontinued
0.68	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD4852	Phase 2
0.6793	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD7661	Clinical (unspecified phase)
0.6787	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD6288	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD8430	Approved
0.6771	Remote Similarity	NPD5592	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD8372	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD5862	Discovery
0.6756	Remote Similarity	NPD4998	Phase 3
0.6756	Remote Similarity	NPD4999	Phase 3
0.6754	Remote Similarity	NPD6479	Discontinued
0.6751	Remote Similarity	NPD5818	Discontinued
0.675	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD5559	Phase 2
0.6739	Remote Similarity	NPD4310	Phase 3
0.6739	Remote Similarity	NPD5487	Phase 1
0.6738	Remote Similarity	NPD4520	Approved
0.6738	Remote Similarity	NPD2408	Discontinued
0.6737	Remote Similarity	NPD6481	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD3960	Clinical (unspecified phase)
0.673	Remote Similarity	NPD6771	Discontinued
0.6728	Remote Similarity	NPD2144	Approved
0.6726	Remote Similarity	NPD3321	Discontinued
0.6726	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD3439	Approved
0.6718	Remote Similarity	NPD7393	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD5322	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD8021	Approved
0.6712	Remote Similarity	NPD7394	Phase 2
0.6712	Remote Similarity	NPD8020	Approved

Structure

NPC165743 OpenBabel07101718232D 31 37 0 0 1 0 0 0 0 0999 V2000 -2.4032 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -0.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 1.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9934 -1.3673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2896 -0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6021 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 -1.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8011 -0.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1316 1.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 -0.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -2.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9250 0.0000 S 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 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 2 0 0 0 0 17 16 1 6 0 0 0 17 25 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 6 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 29 2 0 0 0 0 21 13 1 1 0 0 0 22 20 1 1 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16099560
ChEMBL	CHEMBL465961
ZINC

Physicochemical Properties

Molecular Weight:	450.08
ALogP:	-1.4176
MLogP:	2.89
XLogP:	1.882
# Rotatable Bonds:	3
Polar Surface Area:	139.27
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	31

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