NPASS Natural Product

Natural Product: NPC155072

Natural Product ID:	NPC155072
Common Name:	Jaspaquinol
IUPAC Name:	2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol
Synonyms:	Jaspaquinol; Jasplaquinol
Molecular Formula:	C26H38O2
Standard InCHIKey:	KUTRNQZRJBENDY-ZQYJZOSASA-N
Standard InCHI:	InChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+
Canonical SMILES:	C/C(=CCC/C(=C/Cc1cc(O)ccc1O)/C)/CCC1=C(C)CCCC1(C)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
NPO32440	cacospongia sp.	Species	Thorectidae	Eukaryota				PMID[17346077]

Biological Activity

Activity Type	# Activity
IC50	8
MIC	3
Others	1

Activity Type	# Activity
Individual Protein	5
Organism	3
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	>	50000	nM	22418278
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	300	nM	10.6019/CHEMBL3392926
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	19000	nM	9644059
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	400	ug/ml	22424148
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	400	ug/ml	23501115
NPT257	Individual Protein	Arachidonate 15-lipoxygenase	Oryctolagus cuniculus	IC50	=	300	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	=	42000	nM	16472241
NPT2	Others	Unspecified		IC50	=	4500	nM	21397502
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	5	ug/ml	23398362
NPT2	Others	Unspecified		Ratio IC50	=	15		20408555
NPT2	Others	Unspecified		IC50	>	111000	nM	Open TG-GATES in vivo data: Biochemistry
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	450	nM	16378367

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 NPC155072 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	179
0.1-0.2	1190
0.2-0.3	1985
0.3-0.4	7477
0.4-0.5	6594
0.5-0.6	7812
0.6-0.7	4474
0.7-0.8	888
0.8-0.85	218
0.85-0.9	50
0.9-0.95	21
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9505	High Similarity	NPC320439
0.949	High Similarity	NPC248396
0.949	High Similarity	NPC129373
0.949	High Similarity	NPC48730
0.9423	High Similarity	NPC62867
0.9423	High Similarity	NPC177962
0.9388	High Similarity	NPC260775
0.9327	High Similarity	NPC266937
0.9327	High Similarity	NPC470770
0.9307	High Similarity	NPC47284
0.9293	High Similarity	NPC12931
0.9293	High Similarity	NPC70677
0.9293	High Similarity	NPC130756
0.9286	High Similarity	NPC152097
0.9216	High Similarity	NPC53740
0.92	High Similarity	NPC477685
0.9143	High Similarity	NPC77772
0.9109	High Similarity	NPC269212
0.9109	High Similarity	NPC108497
0.9091	High Similarity	NPC475078
0.901	High Similarity	NPC252105
0.901	High Similarity	NPC80800
0.8899	High Similarity	NPC141001
0.8878	High Similarity	NPC94139
0.8878	High Similarity	NPC3358
0.8878	High Similarity	NPC147284
0.8878	High Similarity	NPC29373
0.8878	High Similarity	NPC210497
0.8878	High Similarity	NPC306884
0.8878	High Similarity	NPC162314
0.8846	High Similarity	NPC469913
0.8835	High Similarity	NPC475580
0.8824	High Similarity	NPC12221
0.8812	High Similarity	NPC299762
0.8812	High Similarity	NPC33675
0.8788	High Similarity	NPC152415
0.8785	High Similarity	NPC54373
0.875	High Similarity	NPC325544
0.875	High Similarity	NPC318581
0.875	High Similarity	NPC477037
0.8738	High Similarity	NPC233827
0.8716	High Similarity	NPC471534
0.87	High Similarity	NPC32714
0.8692	High Similarity	NPC13482
0.8687	High Similarity	NPC55903
0.8673	High Similarity	NPC192
0.8661	High Similarity	NPC323074
0.8654	High Similarity	NPC272029
0.8611	High Similarity	NPC275627
0.8611	High Similarity	NPC469912
0.86	High Similarity	NPC245187
0.86	High Similarity	NPC76938
0.8598	High Similarity	NPC26013
0.8598	High Similarity	NPC282855
0.8586	High Similarity	NPC306074
0.8585	High Similarity	NPC474352
0.8558	High Similarity	NPC471228
0.8558	High Similarity	NPC235762
0.8544	High Similarity	NPC174911
0.8544	High Similarity	NPC225506
0.8544	High Similarity	NPC72729
0.8544	High Similarity	NPC130103
0.8532	High Similarity	NPC250323
0.8532	High Similarity	NPC302371
0.8532	High Similarity	NPC228425
0.8529	High Similarity	NPC79241
0.8529	High Similarity	NPC474073
0.8529	High Similarity	NPC6597
0.8519	High Similarity	NPC208229
0.8515	High Similarity	NPC222146
0.8505	High Similarity	NPC68260
0.8505	High Similarity	NPC279887
0.8491	Intermediate Similarity	NPC67250
0.8491	Intermediate Similarity	NPC310456
0.8491	Intermediate Similarity	NPC54765
0.8476	Intermediate Similarity	NPC475225
0.8469	Intermediate Similarity	NPC27974
0.8447	Intermediate Similarity	NPC92730
0.8447	Intermediate Similarity	NPC122005
0.8447	Intermediate Similarity	NPC252821
0.8431	Intermediate Similarity	NPC259512
0.8431	Intermediate Similarity	NPC312132
0.8426	Intermediate Similarity	NPC473524
0.8426	Intermediate Similarity	NPC98392
0.8416	Intermediate Similarity	NPC316301
0.8416	Intermediate Similarity	NPC27323
0.8416	Intermediate Similarity	NPC289769
0.8411	Intermediate Similarity	NPC204901
0.8411	Intermediate Similarity	NPC232523
0.8411	Intermediate Similarity	NPC233320
0.8411	Intermediate Similarity	NPC158253
0.84	Intermediate Similarity	NPC231150
0.8396	Intermediate Similarity	NPC117115
0.8396	Intermediate Similarity	NPC138942
0.8393	Intermediate Similarity	NPC471668
0.8381	Intermediate Similarity	NPC302219
0.8381	Intermediate Similarity	NPC106396
0.8381	Intermediate Similarity	NPC222522
0.8381	Intermediate Similarity	NPC24404
0.8381	Intermediate Similarity	NPC53051
0.8381	Intermediate Similarity	NPC242342
0.8381	Intermediate Similarity	NPC146798
0.8381	Intermediate Similarity	NPC313030
0.8381	Intermediate Similarity	NPC249828
0.8381	Intermediate Similarity	NPC85479
0.8381	Intermediate Similarity	NPC94351
0.8381	Intermediate Similarity	NPC168303
0.8381	Intermediate Similarity	NPC71002
0.8367	Intermediate Similarity	NPC407
0.8367	Intermediate Similarity	NPC307235
0.8365	Intermediate Similarity	NPC211885
0.8365	Intermediate Similarity	NPC294741
0.8364	Intermediate Similarity	NPC98372
0.835	Intermediate Similarity	NPC156313
0.835	Intermediate Similarity	NPC88420
0.835	Intermediate Similarity	NPC225464
0.8349	Intermediate Similarity	NPC296683
0.8349	Intermediate Similarity	NPC132720
0.8349	Intermediate Similarity	NPC141782
0.8333	Intermediate Similarity	NPC26244
0.8333	Intermediate Similarity	NPC306295
0.8333	Intermediate Similarity	NPC64586
0.8333	Intermediate Similarity	NPC274678
0.8333	Intermediate Similarity	NPC471449
0.8333	Intermediate Similarity	NPC95344
0.8319	Intermediate Similarity	NPC320864
0.8319	Intermediate Similarity	NPC477136
0.8318	Intermediate Similarity	NPC201662
0.8318	Intermediate Similarity	NPC21594
0.8318	Intermediate Similarity	NPC99836
0.8318	Intermediate Similarity	NPC477814
0.8318	Intermediate Similarity	NPC12640
0.8302	Intermediate Similarity	NPC288411
0.8302	Intermediate Similarity	NPC130817
0.8302	Intermediate Similarity	NPC323810
0.83	Intermediate Similarity	NPC55561
0.8288	Intermediate Similarity	NPC296144
0.8288	Intermediate Similarity	NPC28784
0.8286	Intermediate Similarity	NPC147310
0.8286	Intermediate Similarity	NPC72947
0.8286	Intermediate Similarity	NPC11280
0.8286	Intermediate Similarity	NPC294186
0.8286	Intermediate Similarity	NPC192032
0.8286	Intermediate Similarity	NPC137415
0.8286	Intermediate Similarity	NPC24407
0.8286	Intermediate Similarity	NPC166313
0.8286	Intermediate Similarity	NPC284011
0.8273	Intermediate Similarity	NPC95716
0.8273	Intermediate Similarity	NPC260323
0.8273	Intermediate Similarity	NPC176279
0.8273	Intermediate Similarity	NPC228609
0.8265	Intermediate Similarity	NPC155393
0.8257	Intermediate Similarity	NPC299568
0.8257	Intermediate Similarity	NPC33728
0.8257	Intermediate Similarity	NPC19808
0.8257	Intermediate Similarity	NPC186385
0.8252	Intermediate Similarity	NPC473388
0.8241	Intermediate Similarity	NPC66834
0.8241	Intermediate Similarity	NPC151477
0.8235	Intermediate Similarity	NPC128062
0.8235	Intermediate Similarity	NPC151715
0.823	Intermediate Similarity	NPC474387
0.823	Intermediate Similarity	NPC247858
0.823	Intermediate Similarity	NPC469663
0.823	Intermediate Similarity	NPC154511
0.823	Intermediate Similarity	NPC474358
0.823	Intermediate Similarity	NPC257540
0.823	Intermediate Similarity	NPC308828
0.823	Intermediate Similarity	NPC137496
0.823	Intermediate Similarity	NPC69539
0.823	Intermediate Similarity	NPC92
0.8224	Intermediate Similarity	NPC134829
0.8224	Intermediate Similarity	NPC219286
0.8224	Intermediate Similarity	NPC37802
0.8224	Intermediate Similarity	NPC99557
0.8218	Intermediate Similarity	NPC155908
0.8218	Intermediate Similarity	NPC270547
0.8214	Intermediate Similarity	NPC473931
0.8214	Intermediate Similarity	NPC474050
0.8214	Intermediate Similarity	NPC195922
0.8214	Intermediate Similarity	NPC114918
0.8214	Intermediate Similarity	NPC474114
0.8214	Intermediate Similarity	NPC268160
0.8208	Intermediate Similarity	NPC168829
0.8208	Intermediate Similarity	NPC168393
0.8208	Intermediate Similarity	NPC196479
0.82	Intermediate Similarity	NPC280347
0.82	Intermediate Similarity	NPC98772
0.82	Intermediate Similarity	NPC177420
0.82	Intermediate Similarity	NPC123273
0.82	Intermediate Similarity	NPC242240
0.82	Intermediate Similarity	NPC318325
0.8198	Intermediate Similarity	NPC166995
0.8198	Intermediate Similarity	NPC46940
0.8198	Intermediate Similarity	NPC474920
0.819	Intermediate Similarity	NPC166761
0.819	Intermediate Similarity	NPC10588
0.8182	Intermediate Similarity	NPC471535
0.8174	Intermediate Similarity	NPC93071
0.8174	Intermediate Similarity	NPC51341

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC155072 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	201
0.1-0.2	1026
0.2-0.3	1052
0.3-0.4	2739
0.4-0.5	2241
0.5-0.6	1307
0.6-0.7	501
0.7-0.8	80
0.8-0.85	11
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9293	High Similarity	NPD289	Clinical (unspecified phase)
0.8704	High Similarity	NPD7635	Approved
0.87	High Similarity	NPD844	Approved
0.8468	Intermediate Similarity	NPD6671	Approved
0.8431	Intermediate Similarity	NPD288	Approved
0.8416	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD2860	Approved
0.8333	Intermediate Similarity	NPD2859	Approved
0.8269	Intermediate Similarity	NPD3020	Approved
0.8257	Intermediate Similarity	NPD4750	Phase 3
0.8235	Intermediate Similarity	NPD2934	Approved
0.8235	Intermediate Similarity	NPD2933	Approved
0.8155	Intermediate Similarity	NPD1809	Phase 2
0.8137	Intermediate Similarity	NPD845	Approved
0.7944	Intermediate Similarity	NPD846	Approved
0.7944	Intermediate Similarity	NPD940	Approved
0.7928	Intermediate Similarity	NPD3021	Approved
0.7928	Intermediate Similarity	NPD3022	Approved
0.7909	Intermediate Similarity	NPD2342	Discontinued
0.7797	Intermediate Similarity	NPD2932	Approved
0.7778	Intermediate Similarity	NPD3091	Approved
0.7769	Intermediate Similarity	NPD6696	Suspended
0.7768	Intermediate Similarity	NPD1792	Phase 2
0.77	Intermediate Similarity	NPD111	Approved
0.7658	Intermediate Similarity	NPD1445	Approved
0.7658	Intermediate Similarity	NPD1444	Approved
0.7647	Intermediate Similarity	NPD3019	Approved
0.7647	Intermediate Similarity	NPD4059	Approved
0.7632	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD497	Approved
0.7523	Intermediate Similarity	NPD1242	Phase 1
0.7521	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD3092	Approved
0.7521	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD496	Approved
0.75	Intermediate Similarity	NPD498	Approved
0.75	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD495	Approved
0.7479	Intermediate Similarity	NPD2226	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD7340	Approved
0.7438	Intermediate Similarity	NPD3496	Discontinued
0.7436	Intermediate Similarity	NPD1791	Approved
0.7436	Intermediate Similarity	NPD1793	Approved
0.7419	Intermediate Similarity	NPD3094	Phase 2
0.7398	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD3095	Discontinued
0.7355	Intermediate Similarity	NPD1751	Approved
0.7355	Intermediate Similarity	NPD4589	Approved
0.735	Intermediate Similarity	NPD2228	Approved
0.735	Intermediate Similarity	NPD2229	Approved
0.735	Intermediate Similarity	NPD1398	Phase 1
0.735	Intermediate Similarity	NPD2234	Approved
0.7347	Intermediate Similarity	NPD9088	Approved
0.7345	Intermediate Similarity	NPD968	Approved
0.7333	Intermediate Similarity	NPD7330	Discontinued
0.7317	Intermediate Similarity	NPD2233	Approved
0.7317	Intermediate Similarity	NPD2230	Approved
0.7317	Intermediate Similarity	NPD2232	Approved
0.7311	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7311	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.7311	Intermediate Similarity	NPD7636	Approved
0.7302	Intermediate Similarity	NPD5736	Approved
0.7302	Intermediate Similarity	NPD2861	Phase 2
0.7273	Intermediate Similarity	NPD4093	Discontinued
0.7266	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7258	Intermediate Similarity	NPD4749	Approved
0.7232	Intermediate Similarity	NPD9500	Approved
0.7213	Intermediate Similarity	NPD4626	Approved
0.7207	Intermediate Similarity	NPD3028	Approved
0.7182	Intermediate Similarity	NPD9273	Approved
0.7179	Intermediate Similarity	NPD228	Approved
0.7143	Intermediate Similarity	NPD9618	Approved
0.7143	Intermediate Similarity	NPD9614	Approved
0.712	Intermediate Similarity	NPD1755	Approved
0.7097	Intermediate Similarity	NPD1201	Approved
0.7087	Intermediate Similarity	NPD2195	Approved
0.7087	Intermediate Similarity	NPD2194	Approved
0.7083	Intermediate Similarity	NPD7157	Approved
0.7083	Intermediate Similarity	NPD709	Approved
0.7077	Intermediate Similarity	NPD6663	Approved
0.7073	Intermediate Similarity	NPD2286	Discontinued
0.7054	Intermediate Similarity	NPD4625	Phase 3
0.7049	Intermediate Similarity	NPD5304	Approved
0.7049	Intermediate Similarity	NPD5303	Approved
0.7031	Intermediate Similarity	NPD3635	Approved
0.7031	Intermediate Similarity	NPD3636	Approved
0.7031	Intermediate Similarity	NPD3637	Approved
0.7018	Intermediate Similarity	NPD9608	Approved
0.7018	Intermediate Similarity	NPD9610	Approved
0.7016	Intermediate Similarity	NPD3026	Approved
0.7016	Intermediate Similarity	NPD3023	Approved
0.7008	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1476	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD3025	Approved
0.6992	Remote Similarity	NPD3024	Approved
0.6992	Remote Similarity	NPD4235	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD2606	Approved
0.6977	Remote Similarity	NPD2605	Approved
0.6975	Remote Similarity	NPD9379	Approved
0.6975	Remote Similarity	NPD9377	Approved
0.6967	Remote Similarity	NPD9613	Approved
0.6967	Remote Similarity	NPD9616	Approved
0.6967	Remote Similarity	NPD9615	Approved
0.696	Remote Similarity	NPD1611	Approved
0.6953	Remote Similarity	NPD4624	Approved
0.6939	Remote Similarity	NPD9087	Approved
0.6935	Remote Similarity	NPD1778	Approved
0.6923	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5156	Approved
0.6923	Remote Similarity	NPD5155	Approved
0.6923	Remote Similarity	NPD2684	Approved
0.6917	Remote Similarity	NPD4097	Suspended
0.6917	Remote Similarity	NPD5283	Phase 1
0.6916	Remote Similarity	NPD9295	Approved
0.6911	Remote Similarity	NPD316	Approved
0.6894	Remote Similarity	NPD4060	Phase 1
0.6894	Remote Similarity	NPD6346	Approved
0.6889	Remote Similarity	NPD2935	Discontinued
0.6889	Remote Similarity	NPD6100	Approved
0.6889	Remote Similarity	NPD6099	Approved
0.688	Remote Similarity	NPD1981	Approved
0.688	Remote Similarity	NPD1980	Approved
0.688	Remote Similarity	NPD3143	Discontinued
0.688	Remote Similarity	NPD1983	Approved
0.6875	Remote Similarity	NPD1470	Approved
0.6855	Remote Similarity	NPD5691	Approved
0.685	Remote Similarity	NPD5327	Phase 3
0.6846	Remote Similarity	NPD3595	Approved
0.6846	Remote Similarity	NPD596	Approved
0.6846	Remote Similarity	NPD600	Approved
0.6846	Remote Similarity	NPD3594	Approved
0.6838	Remote Similarity	NPD290	Approved
0.6833	Remote Similarity	NPD7843	Approved
0.6822	Remote Similarity	NPD6584	Phase 3
0.6815	Remote Similarity	NPD7743	Approved
0.6815	Remote Similarity	NPD7742	Approved
0.6807	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD8651	Approved
0.6797	Remote Similarity	NPD5311	Approved
0.6797	Remote Similarity	NPD5310	Approved
0.6794	Remote Similarity	NPD3027	Phase 3
0.6794	Remote Similarity	NPD7095	Approved
0.6783	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD2231	Phase 2
0.6772	Remote Similarity	NPD2235	Phase 2
0.6772	Remote Similarity	NPD3070	Discontinued
0.6767	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD2238	Phase 2
0.6767	Remote Similarity	NPD3620	Phase 2
0.6746	Remote Similarity	NPD2688	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD3055	Approved
0.6744	Remote Similarity	NPD3053	Approved
0.6733	Remote Similarity	NPD9294	Approved
0.6723	Remote Similarity	NPD9380	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD5451	Approved
0.672	Remote Similarity	NPD5585	Approved
0.672	Remote Similarity	NPD1357	Approved
0.6718	Remote Similarity	NPD4908	Phase 1
0.6718	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6716	Remote Similarity	NPD5735	Approved
0.6696	Remote Similarity	NPD4818	Approved
0.6696	Remote Similarity	NPD4817	Approved
0.6694	Remote Similarity	NPD7644	Approved
0.6693	Remote Similarity	NPD1610	Phase 2
0.6692	Remote Similarity	NPD839	Approved
0.6692	Remote Similarity	NPD840	Approved
0.6691	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD8166	Discontinued
0.6691	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD9384	Approved
0.6667	Remote Similarity	NPD6387	Discontinued
0.6667	Remote Similarity	NPD2667	Approved
0.6667	Remote Similarity	NPD256	Approved
0.6667	Remote Similarity	NPD4256	Phase 2
0.6667	Remote Similarity	NPD2668	Approved
0.6667	Remote Similarity	NPD9381	Approved
0.6667	Remote Similarity	NPD4257	Approved
0.6667	Remote Similarity	NPD6353	Approved
0.6667	Remote Similarity	NPD255	Approved
0.6642	Remote Similarity	NPD4140	Approved
0.6641	Remote Similarity	NPD1712	Approved
0.6641	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD4208	Discontinued
0.664	Remote Similarity	NPD1548	Phase 1
0.664	Remote Similarity	NPD1759	Phase 1
0.6639	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD74	Approved
0.6639	Remote Similarity	NPD9266	Approved
0.6617	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6617	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD2797	Approved
0.6613	Remote Similarity	NPD9493	Approved
0.6596	Remote Similarity	NPD3300	Phase 2
0.6594	Remote Similarity	NPD4725	Approved
0.6594	Remote Similarity	NPD4726	Approved
0.6594	Remote Similarity	NPD4721	Approved
0.6594	Remote Similarity	NPD2029	Clinical (unspecified phase)

Structure

NPC155072 OpenBabel07101718302D 28 29 0 0 0 0 0 0 0 0999 V2000 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 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 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 2 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10110469
ChEMBL	CHEMBL425166
ZINC

Physicochemical Properties

Molecular Weight:	382.29
ALogP:	3.1414
MLogP:	4.1
XLogP:	7.55
# Rotatable Bonds:	15
Polar Surface Area:	40.46
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	28

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