NPASS Natural Product

Natural Product: NPC192069

Natural Product ID:	NPC192069
Common Name:	Helenaquinone
IUPAC Name:
Synonyms:	Halenaquinone
Molecular Formula:	C20H12O5
Standard InCHIKey:	SMGBXXZKAPMTBB-FQEVSTJZSA-N
Standard InCHI:	InChI=1S/C20H12O5/c1-20-5-4-16(23)12-8-25-19(17(12)20)18(24)11-6-9-10(7-13(11)20)15(22)3-2-14(9)21/h2-3,6-8H,4-5H2,1H3/t20-/m0/s1
Canonical SMILES:	O=C1c2cc3C(=O)C=CC(=O)c3cc2[C@]2(c3c1occ3C(=O)CC2)C
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
GI50	60
IC50	17
MIC	1

Activity Type	# Activity
Cell Line	64
Individual Protein	3
Organism	4
Others	5
Protein Complex	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		15417	nM	25945867
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		20941.12	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		18879.91	nM	22522694
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		15958.79	nM	10.1007/s00044-004-0054-2
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		14288.94	nM	11858756
NPT380	Cell Line	U-251	Homo sapiens	GI50		23713.74	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		31045.6	nM	17958396
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		64565.42	nM	9917283
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	60000	nM	18247552
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		21978.6	nM	18192085
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		8590.14	nM	19631423
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		25941.79	nM	22133458
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		15417	nM	DrugMatrix in vivo data: Biochemistry
NPT2	Others	Unspecified		IC50	=	1570	nM	16643051
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		100000	nM	22934671
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		18197.01	nM	17970593
NPT395	Cell Line	SF-268	Homo sapiens	GI50		18793.17	nM	22320354
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		29040.23	nM	26341134
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		17378.01	nM	16724838
NPT399	Cell Line	SF-295	Homo sapiens	GI50		16672.47	nM	23489626
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		9204.5	nM	23069682
NPT577	Cell Line	RXF 631	Homo sapiens	GI50		16557.7	nM	17391969
NPT374	Cell Line	SF-539	Homo sapiens	GI50		17579.24	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		16519.62	nM	18278869
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		71285.3	nM	10924160
NPT385	Cell Line	SR	Homo sapiens	GI50		30130.06	nM	17190442
NPT394	Cell Line	EKVX	Homo sapiens	GI50		23550.49	nM	26110519
NPT1225	Organism	Plasmodium falciparum (isolate FcB1 / Columbia)	Plasmodium falciparum FcB1/Columbia	IC50	>	30000	nM	19296617
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		21086.28	nM	19199792
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	60000	nM	10.6019/CHEMBL1201861
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		14028.14	nM	17067151
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		92257.14	nM	17043131
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	MIC	=	0.4	ug/ml	18765691
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		16330.52	nM	19029333
NPT139	Cell Line	HT-29	Homo sapiens	GI50		19678.86	nM	10.6019/CHEMBL1201861
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		11614.49	nM	10.6019/CHEMBL1201861
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		6934.26	nM	26034885
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	30000	nM	25856683
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	17988094
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		14825.18	nM	20073490
NPT376	Cell Line	A498	Homo sapiens	GI50		100000	nM	10.6019/CHEMBL1201861
NPT116	Cell Line	HL-60	Homo sapiens	GI50		2449.06	nM	Open TG-GATES in vivo data: Hematology
NPT91	Cell Line	KB	Homo sapiens	IC50	=	3.1	ug/ml	25644672
NPT137	Cell Line	L1210	Mus musculus	IC50	=	1.6	ug/ml	25644672
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		6053.41	nM	26042548
NPT111	Cell Line	K562	Homo sapiens	GI50		22181.96	nM	16562826
NPT4422	Individual Protein	Phospholipase A2 (Bee)	Apis mellifera	IC50	=	3700	nM	10924160
NPT386	Cell Line	KM12	Homo sapiens	GI50		24717.24	nM	20558060
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		15100.8	nM	23398362
NPT387	Cell Line	M14	Homo sapiens	GI50		14521.12	nM	23398362
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		19998.62	nM	22705020
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		86496.79	nM	14698199
NPT2	Others	Unspecified		IC50	=	1600	nM	24571273
NPT4422	Individual Protein	Phospholipase A2 (Bee)	Apis mellifera	IC50	=	3700	nM	24571273
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		21183.61	nM	16789736
NPT2	Others	Unspecified		IC50	=	600	nM	19879150
NPT2	Others	Unspecified		IC50	=	2000	nM	19879765
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		16330.52	nM	22390538
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		18663.8	nM	25137549
NPT371	Cell Line	UO-31	Homo sapiens	GI50		17179.08	nM	25637363
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		26607.25	nM	8350086
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		12502.59	nM	21616566
NPT368	Cell Line	SN12C	Homo sapiens	GI50		16595.87	nM	9599250
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	30000	nM	18710917
NPT323	Cell Line	SW-620	Homo sapiens	GI50		19142.56	nM	22801644
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		15488.17	nM	25871261
NPT2	Others	Unspecified		IC50	=	1500	nM	20363636
NPT1180	Protein Complex	Protein farnesyltransferase	Homo sapiens	IC50	=	930	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		23878.11	nM	26214125
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		17298.16	nM	18183025
NPT81	Cell Line	A549	Homo sapiens	GI50		45185.59	nM	22037378
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		15523.87	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		17258.38	nM	DrugMatrix in vitro pharmacology data
NPT1225	Organism	Plasmodium falciparum (isolate FcB1 / Columbia)	Plasmodium falciparum FcB1/Columbia	IC50	>	30000	nM	19349520
NPT1180	Protein Complex	Protein farnesyltransferase	Homo sapiens	IC50	=	930	nM	19364864
NPT401	Cell Line	786-0	Homo sapiens	GI50		17218.69	nM	22459876
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		100000	nM	15165138
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		17258.38	nM	PubChem BioAssay data set

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 NPC192069 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	346
0.1-0.2	1410
0.2-0.3	2476
0.3-0.4	6326
0.4-0.5	7424
0.5-0.6	5087
0.6-0.7	6056
0.7-0.8	1690
0.8-0.85	52
0.85-0.9	11
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9441	High Similarity	NPC245522
0.9441	High Similarity	NPC114513
0.9392	High Similarity	NPC88958
0.9178	High Similarity	NPC281398
0.911	High Similarity	NPC478166
0.9103	High Similarity	NPC117674
0.906	High Similarity	NPC144010
0.9041	High Similarity	NPC93241
0.9041	High Similarity	NPC27798
0.9007	High Similarity	NPC179170
0.9	High Similarity	NPC145830
0.894	High Similarity	NPC282793
0.8889	High Similarity	NPC265181
0.8882	High Similarity	NPC469966
0.8861	High Similarity	NPC473945
0.8851	High Similarity	NPC233763
0.8766	High Similarity	NPC221992
0.8742	High Similarity	NPC44602
0.869	High Similarity	NPC177262
0.859	High Similarity	NPC10051
0.859	High Similarity	NPC299094
0.85	High Similarity	NPC472784
0.8497	Intermediate Similarity	NPC472298
0.8397	Intermediate Similarity	NPC25351
0.8397	Intermediate Similarity	NPC23559
0.8387	Intermediate Similarity	NPC471613
0.8366	Intermediate Similarity	NPC252208
0.8333	Intermediate Similarity	NPC10429
0.8312	Intermediate Similarity	NPC280025
0.8312	Intermediate Similarity	NPC95526
0.8301	Intermediate Similarity	NPC224418
0.8291	Intermediate Similarity	NPC81405
0.8289	Intermediate Similarity	NPC290038
0.828	Intermediate Similarity	NPC472786
0.8258	Intermediate Similarity	NPC226578
0.825	Intermediate Similarity	NPC472781
0.825	Intermediate Similarity	NPC472782
0.8239	Intermediate Similarity	NPC140952
0.8217	Intermediate Similarity	NPC24232
0.82	Intermediate Similarity	NPC18904
0.8199	Intermediate Similarity	NPC472780
0.8199	Intermediate Similarity	NPC472783
0.8193	Intermediate Similarity	NPC167340
0.8176	Intermediate Similarity	NPC217914
0.8138	Intermediate Similarity	NPC57552
0.8133	Intermediate Similarity	NPC233707
0.8125	Intermediate Similarity	NPC476404
0.8125	Intermediate Similarity	NPC473282
0.8125	Intermediate Similarity	NPC104380
0.8125	Intermediate Similarity	NPC294300
0.8125	Intermediate Similarity	NPC217602
0.8125	Intermediate Similarity	NPC317900
0.8121	Intermediate Similarity	NPC42400
0.8121	Intermediate Similarity	NPC232996
0.8121	Intermediate Similarity	NPC307401
0.8117	Intermediate Similarity	NPC474261
0.8105	Intermediate Similarity	NPC53016
0.8101	Intermediate Similarity	NPC44606
0.8069	Intermediate Similarity	NPC59502
0.8067	Intermediate Similarity	NPC284184
0.8065	Intermediate Similarity	NPC250331
0.8061	Intermediate Similarity	NPC302392
0.805	Intermediate Similarity	NPC41719
0.8049	Intermediate Similarity	NPC473766
0.8049	Intermediate Similarity	NPC473753
0.8037	Intermediate Similarity	NPC472664
0.8037	Intermediate Similarity	NPC56358
0.8013	Intermediate Similarity	NPC202260
0.8013	Intermediate Similarity	NPC478163
0.8012	Intermediate Similarity	NPC473368
0.8	Intermediate Similarity	NPC478159
0.8	Intermediate Similarity	NPC3898
0.8	Intermediate Similarity	NPC262198
0.8	Intermediate Similarity	NPC478161
0.7988	Intermediate Similarity	NPC475779
0.7987	Intermediate Similarity	NPC1249
0.7987	Intermediate Similarity	NPC324117
0.7975	Intermediate Similarity	NPC472787
0.7974	Intermediate Similarity	NPC263337
0.7974	Intermediate Similarity	NPC473152
0.7963	Intermediate Similarity	NPC472299
0.7963	Intermediate Similarity	NPC333139
0.7963	Intermediate Similarity	NPC287559
0.7962	Intermediate Similarity	NPC474107
0.7949	Intermediate Similarity	NPC471346
0.7947	Intermediate Similarity	NPC186647
0.7947	Intermediate Similarity	NPC301341
0.7939	Intermediate Similarity	NPC270312
0.7937	Intermediate Similarity	NPC290927
0.7937	Intermediate Similarity	NPC75310
0.7931	Intermediate Similarity	NPC184391
0.7911	Intermediate Similarity	NPC46551
0.7901	Intermediate Similarity	NPC67197
0.7901	Intermediate Similarity	NPC472823
0.7901	Intermediate Similarity	NPC123153
0.7898	Intermediate Similarity	NPC478018
0.7892	Intermediate Similarity	NPC298071
0.7885	Intermediate Similarity	NPC62799
0.7879	Intermediate Similarity	NPC132054
0.7875	Intermediate Similarity	NPC27615
0.7875	Intermediate Similarity	NPC130015
0.7875	Intermediate Similarity	NPC38361
0.7871	Intermediate Similarity	NPC199044
0.7871	Intermediate Similarity	NPC238843
0.7871	Intermediate Similarity	NPC142113
0.7867	Intermediate Similarity	NPC209858
0.7866	Intermediate Similarity	NPC475039
0.7866	Intermediate Similarity	NPC14499
0.7866	Intermediate Similarity	NPC476035
0.7862	Intermediate Similarity	NPC148423
0.7862	Intermediate Similarity	NPC135303
0.7857	Intermediate Similarity	NPC52412
0.7852	Intermediate Similarity	NPC470740
0.7849	Intermediate Similarity	NPC472533
0.7848	Intermediate Similarity	NPC472839
0.7847	Intermediate Similarity	NPC51079
0.7847	Intermediate Similarity	NPC178382
0.7844	Intermediate Similarity	NPC472660
0.7843	Intermediate Similarity	NPC61157
0.7843	Intermediate Similarity	NPC473681
0.7843	Intermediate Similarity	NPC218204
0.784	Intermediate Similarity	NPC472283
0.7834	Intermediate Similarity	NPC71821
0.7831	Intermediate Similarity	NPC279768
0.7831	Intermediate Similarity	NPC316262
0.7831	Intermediate Similarity	NPC314653
0.7829	Intermediate Similarity	NPC236532
0.7826	Intermediate Similarity	NPC472785
0.7826	Intermediate Similarity	NPC208806
0.7824	Intermediate Similarity	NPC472665
0.7821	Intermediate Similarity	NPC185456
0.7818	Intermediate Similarity	NPC193998
0.7818	Intermediate Similarity	NPC276735
0.7815	Intermediate Similarity	NPC146872
0.7812	Intermediate Similarity	NPC475777
0.7812	Intermediate Similarity	NPC472407
0.7811	Intermediate Similarity	NPC91650
0.7806	Intermediate Similarity	NPC69755
0.7806	Intermediate Similarity	NPC103134
0.7805	Intermediate Similarity	NPC313368
0.7805	Intermediate Similarity	NPC18986
0.7805	Intermediate Similarity	NPC471003
0.7799	Intermediate Similarity	NPC159927
0.7799	Intermediate Similarity	NPC469335
0.7791	Intermediate Similarity	NPC201127
0.7791	Intermediate Similarity	NPC474611
0.7785	Intermediate Similarity	NPC279596
0.7785	Intermediate Similarity	NPC198427
0.7784	Intermediate Similarity	NPC191012
0.7778	Intermediate Similarity	NPC104736
0.7778	Intermediate Similarity	NPC41880
0.7778	Intermediate Similarity	NPC233776
0.7778	Intermediate Similarity	NPC60973
0.7778	Intermediate Similarity	NPC474722
0.7778	Intermediate Similarity	NPC295914
0.7771	Intermediate Similarity	NPC49282
0.7771	Intermediate Similarity	NPC471292
0.7771	Intermediate Similarity	NPC121995
0.7764	Intermediate Similarity	NPC471863
0.7758	Intermediate Similarity	NPC24761
0.7756	Intermediate Similarity	NPC163948
0.7756	Intermediate Similarity	NPC472840
0.7755	Intermediate Similarity	NPC428300
0.775	Intermediate Similarity	NPC472406
0.775	Intermediate Similarity	NPC272590
0.7742	Intermediate Similarity	NPC149780
0.7736	Intermediate Similarity	NPC219560
0.7736	Intermediate Similarity	NPC306788
0.7735	Intermediate Similarity	NPC255861
0.7735	Intermediate Similarity	NPC93574
0.7733	Intermediate Similarity	NPC293253
0.773	Intermediate Similarity	NPC304692
0.773	Intermediate Similarity	NPC7059
0.7727	Intermediate Similarity	NPC477408
0.7727	Intermediate Similarity	NPC1268
0.7727	Intermediate Similarity	NPC90296
0.7727	Intermediate Similarity	NPC470407
0.7727	Intermediate Similarity	NPC223336
0.7725	Intermediate Similarity	NPC41689
0.7722	Intermediate Similarity	NPC190572
0.7716	Intermediate Similarity	NPC214632
0.7712	Intermediate Similarity	NPC471542
0.7712	Intermediate Similarity	NPC290601
0.7711	Intermediate Similarity	NPC475106
0.7707	Intermediate Similarity	NPC472836
0.7707	Intermediate Similarity	NPC469385
0.7703	Intermediate Similarity	NPC50583
0.7703	Intermediate Similarity	NPC208389
0.7702	Intermediate Similarity	NPC246164
0.7697	Intermediate Similarity	NPC470939
0.7697	Intermediate Similarity	NPC197596
0.7688	Intermediate Similarity	NPC477404
0.7688	Intermediate Similarity	NPC212257
0.7688	Intermediate Similarity	NPC196864
0.7688	Intermediate Similarity	NPC471348
0.7688	Intermediate Similarity	NPC228906
0.7688	Intermediate Similarity	NPC469416
0.7688	Intermediate Similarity	NPC228842
0.7687	Intermediate Similarity	NPC177925
0.7683	Intermediate Similarity	NPC474637

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC192069 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	353
0.1-0.2	994
0.2-0.3	1374
0.3-0.4	2728
0.4-0.5	2247
0.5-0.6	1054
0.6-0.7	357
0.7-0.8	53
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8889	High Similarity	NPD1471	Phase 3
0.7963	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD3226	Approved
0.7778	Intermediate Similarity	NPD2346	Discontinued
0.7662	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD2344	Approved
0.7569	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD1247	Approved
0.7543	Intermediate Similarity	NPD8434	Phase 2
0.7468	Intermediate Similarity	NPD2309	Approved
0.7453	Intermediate Similarity	NPD920	Approved
0.7427	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD3972	Approved
0.7368	Intermediate Similarity	NPD2313	Discontinued
0.7349	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD919	Approved
0.7317	Intermediate Similarity	NPD6599	Discontinued
0.7315	Intermediate Similarity	NPD1876	Approved
0.7308	Intermediate Similarity	NPD2799	Discontinued
0.7284	Intermediate Similarity	NPD6273	Approved
0.7233	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD2800	Approved
0.7229	Intermediate Similarity	NPD6280	Approved
0.7229	Intermediate Similarity	NPD6279	Approved
0.7222	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD6808	Phase 2
0.7188	Intermediate Similarity	NPD7003	Approved
0.7186	Intermediate Similarity	NPD5761	Phase 2
0.7186	Intermediate Similarity	NPD7819	Suspended
0.7186	Intermediate Similarity	NPD5760	Phase 2
0.7176	Intermediate Similarity	NPD5494	Approved
0.7169	Intermediate Similarity	NPD7411	Suspended
0.716	Intermediate Similarity	NPD3749	Approved
0.7159	Intermediate Similarity	NPD6764	Approved
0.7159	Intermediate Similarity	NPD6765	Approved
0.7152	Intermediate Similarity	NPD2796	Approved
0.7151	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6959	Discontinued
0.7117	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD3748	Approved
0.7083	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7458	Discontinued
0.7048	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD1651	Approved
0.7024	Intermediate Similarity	NPD6801	Discontinued
0.7019	Intermediate Similarity	NPD1243	Approved
0.7013	Intermediate Similarity	NPD6832	Phase 2
0.7012	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6784	Approved
0.7	Intermediate Similarity	NPD6785	Approved
0.7	Intermediate Similarity	NPD3882	Suspended
0.6993	Remote Similarity	NPD2798	Approved
0.6987	Remote Similarity	NPD8032	Phase 2
0.6975	Remote Similarity	NPD4628	Phase 3
0.6968	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD1241	Discontinued
0.6966	Remote Similarity	NPD6559	Discontinued
0.6964	Remote Similarity	NPD5889	Approved
0.6964	Remote Similarity	NPD5890	Approved
0.6959	Remote Similarity	NPD7075	Discontinued
0.6951	Remote Similarity	NPD6799	Approved
0.6941	Remote Similarity	NPD2296	Approved
0.6928	Remote Similarity	NPD1470	Approved
0.6928	Remote Similarity	NPD3266	Approved
0.6928	Remote Similarity	NPD3267	Approved
0.6914	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD2532	Approved
0.6909	Remote Similarity	NPD2534	Approved
0.6909	Remote Similarity	NPD2533	Approved
0.6902	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.689	Remote Similarity	NPD7236	Approved
0.6887	Remote Similarity	NPD1281	Approved
0.6875	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3750	Approved
0.6852	Remote Similarity	NPD1549	Phase 2
0.6835	Remote Similarity	NPD4307	Phase 2
0.6835	Remote Similarity	NPD2979	Phase 3
0.6832	Remote Similarity	NPD1551	Phase 2
0.6832	Remote Similarity	NPD2935	Discontinued
0.6828	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD5401	Approved
0.6805	Remote Similarity	NPD6585	Discontinued
0.6802	Remote Similarity	NPD7768	Phase 2
0.68	Remote Similarity	NPD6232	Discontinued
0.679	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.679	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD7239	Suspended
0.6784	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7473	Discontinued
0.677	Remote Similarity	NPD1510	Phase 2
0.6753	Remote Similarity	NPD1283	Approved
0.675	Remote Similarity	NPD1607	Approved
0.6744	Remote Similarity	NPD5402	Approved
0.6744	Remote Similarity	NPD3817	Phase 2
0.6742	Remote Similarity	NPD3751	Discontinued
0.6727	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD3887	Approved
0.6726	Remote Similarity	NPD5403	Approved
0.6709	Remote Similarity	NPD3268	Approved
0.6709	Remote Similarity	NPD6798	Discontinued
0.6709	Remote Similarity	NPD3764	Approved
0.6707	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD4380	Phase 2
0.6704	Remote Similarity	NPD5844	Phase 1
0.6703	Remote Similarity	NPD8312	Approved
0.6703	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD8313	Approved
0.6689	Remote Similarity	NPD5691	Approved
0.6688	Remote Similarity	NPD5327	Phase 3
0.6687	Remote Similarity	NPD1933	Approved
0.6687	Remote Similarity	NPD2353	Approved
0.6687	Remote Similarity	NPD6355	Discontinued
0.6687	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6684	Remote Similarity	NPD8285	Discontinued
0.6667	Remote Similarity	NPD4308	Phase 3
0.6667	Remote Similarity	NPD1201	Approved
0.6648	Remote Similarity	NPD7177	Discontinued
0.6646	Remote Similarity	NPD7095	Approved
0.6646	Remote Similarity	NPD7008	Discontinued
0.6629	Remote Similarity	NPD6166	Phase 2
0.6629	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD2403	Approved
0.6628	Remote Similarity	NPD1934	Approved
0.6628	Remote Similarity	NPD6844	Discontinued
0.6626	Remote Similarity	NPD5406	Approved
0.6626	Remote Similarity	NPD2438	Suspended
0.6626	Remote Similarity	NPD5408	Approved
0.6626	Remote Similarity	NPD5404	Approved
0.6626	Remote Similarity	NPD5405	Approved
0.6626	Remote Similarity	NPD2531	Phase 2
0.6625	Remote Similarity	NPD1240	Approved
0.6625	Remote Similarity	NPD4060	Phase 1
0.6611	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD1203	Approved
0.6601	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD5049	Phase 3
0.6568	Remote Similarity	NPD1512	Approved
0.6562	Remote Similarity	NPD6781	Approved
0.6562	Remote Similarity	NPD4107	Approved
0.6562	Remote Similarity	NPD6776	Approved
0.6562	Remote Similarity	NPD6778	Approved
0.6562	Remote Similarity	NPD6779	Approved
0.6562	Remote Similarity	NPD6780	Approved
0.6562	Remote Similarity	NPD6777	Approved
0.6562	Remote Similarity	NPD6782	Approved
0.6561	Remote Similarity	NPD1019	Discontinued
0.6558	Remote Similarity	NPD1611	Approved
0.6546	Remote Similarity	NPD7435	Discontinued
0.6545	Remote Similarity	NPD2897	Discontinued
0.6543	Remote Similarity	NPD6651	Approved
0.6536	Remote Similarity	NPD17	Approved
0.6531	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD3873	Phase 3
0.6529	Remote Similarity	NPD3869	Phase 3
0.6527	Remote Similarity	NPD2354	Approved
0.6524	Remote Similarity	NPD4476	Approved
0.6524	Remote Similarity	NPD4477	Approved
0.6522	Remote Similarity	NPD4140	Approved
0.6517	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD9717	Approved
0.6514	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD8150	Discontinued
0.65	Remote Similarity	NPD411	Approved
0.65	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD710	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD2801	Approved
0.649	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6485	Remote Similarity	NPD8404	Phase 2
0.6477	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD3025	Approved
0.6471	Remote Similarity	NPD5585	Approved
0.6471	Remote Similarity	NPD3024	Approved
0.6467	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD8166	Discontinued
0.6467	Remote Similarity	NPD5951	Approved
0.6464	Remote Similarity	NPD7799	Discontinued
0.6464	Remote Similarity	NPD3818	Discontinued
0.6463	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD7698	Approved
0.6462	Remote Similarity	NPD7697	Approved
0.6462	Remote Similarity	NPD7696	Phase 3
0.6461	Remote Similarity	NPD8127	Discontinued
0.646	Remote Similarity	NPD6233	Phase 2
0.646	Remote Similarity	NPD7961	Discontinued
0.645	Remote Similarity	NPD1511	Approved
0.645	Remote Similarity	NPD7390	Discontinued
0.6446	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD4482	Phase 3
0.6436	Remote Similarity	NPD4287	Approved
0.6433	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7871	Phase 2
0.6429	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7870	Phase 2

Structure

NPC192069 OpenBabel07101718302D 25 29 0 0 1 0 0 0 0 0999 V2000 -2.6270 -2.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -1.9266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5009 0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -2.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -2.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 0.8754 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 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 20 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 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 1 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	370346
ChEMBL	CHEMBL513747
ZINC

Physicochemical Properties

Molecular Weight:	332.07
ALogP:	-0.5855
MLogP:	3.11
XLogP:	1.249
# Rotatable Bonds:	1
Polar Surface Area:	81.42
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	25

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