NPASS Natural Product

Natural Product: NPC65784

Natural Product ID:	NPC65784
Common Name:	Justicidin B
IUPAC Name:	4-(1,3-benzodioxol-5-yl)-6,7-dimethoxybenzo[f][1]benzofuran-3-one
Synonyms:
Molecular Formula:	C21H16O6
Standard InCHIKey:	VKHANCMHYATJMZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H16O6/c1-23-16-6-12-7-19-21(14(22)9-25-19)20(13(12)8-17(16)24-2)11-3-4-15-18(5-11)27-10-26-15/h3-8H,9-10H2,1-2H3
Canonical SMILES:	COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)CO1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16045	Justicia procumbens	Species	Acanthaceae	Eukaryota	PMID[8988600]
NPO18382	Phyllanthus piscatorum	Species	Leiothrichidae	Eukaryota	PMID[19299148]
NPO18382	Phyllanthus piscatorum	Species	Leiothrichidae	Eukaryota	HerDing*
NPO22728	Haplophyllum patavinum	Species	Rutaceae	Eukaryota	HerDing*
NPO23659	Rostellularia procumbens	NA	NA	NA	HerDing*
NPO24771	Boenninghausenia albiflora	Species	Rutaceae	Eukaryota	HerDing*
NPO4373	Phyllanthus acuminatus	Species	Phyllanthaceae	Eukaryota	HerDing*
NPO8188	Hypoestes purpurea	Species	Acanthaceae	Eukaryota	HerDing*
NPO22728	Haplophyllum patavinum	Species	Rutaceae	Eukaryota	TCMID*
NPO18382	Phyllanthus piscatorum	Species	Leiothrichidae	Eukaryota	TCMID*
NPO4373	Phyllanthus acuminatus	Species	Phyllanthaceae	Eukaryota	TCMID*
NPO23659	Rostellularia procumbens	NA	NA	NA	TCMID*
NPO8188	Hypoestes purpurea	Species	Acanthaceae	Eukaryota	TCMID*
NPO24771	Boenninghausenia albiflora	Species	Rutaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
ED50	2
IC50	6
MIC	1
Others	2

Activity Type	# Activity
Cell Line	3
Organism	4
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	=	3.3	ug/ml	3404155
NPT2	Others	Unspecified		ED50	=	1.2	ug/ml	3404155
NPT2	Others	Unspecified		IC50	=	28	ug/ml	3404155
NPT2	Others	Unspecified		IC50	=	8000	nM	8988600
NPT338	Organism	Sindbis virus	Sindbis virus	Inhibition	=	74	%	9834179
NPT1795	Organism	Murid herpesvirus 1	Murid herpesvirus 1	Inhibition	=	14	%	9834179
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	MIC	=	330	nM	9834179
NPT1358	Cell Line	LAMA-84	Homo sapiens	IC50	=	1110	nM	16872135
NPT111	Cell Line	K562	Homo sapiens	IC50	=	6080	nM	16872135
NPT2	Others	Unspecified		IC50	=	1620	nM	16872135
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	5	ug/ml	19299148

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 NPC65784 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	370
0.1-0.2	1318
0.2-0.3	2368
0.3-0.4	6229
0.4-0.5	7134
0.5-0.6	2600
0.6-0.7	5405
0.7-0.8	5189
0.8-0.85	228
0.85-0.9	44
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9236	High Similarity	NPC78944
0.9057	High Similarity	NPC15212
0.9045	High Similarity	NPC239113
0.9045	High Similarity	NPC115123
0.8917	High Similarity	NPC54179
0.8882	High Similarity	NPC19948
0.8868	High Similarity	NPC19600
0.8861	High Similarity	NPC3273
0.8839	High Similarity	NPC127827
0.8834	High Similarity	NPC471923
0.8812	High Similarity	NPC474043
0.8812	High Similarity	NPC15764
0.8782	High Similarity	NPC475722
0.878	High Similarity	NPC475453
0.878	High Similarity	NPC473531
0.8765	High Similarity	NPC116838
0.8765	High Similarity	NPC22130
0.8758	High Similarity	NPC139876
0.8742	High Similarity	NPC234730
0.8704	High Similarity	NPC296540
0.8704	High Similarity	NPC309335
0.8704	High Similarity	NPC109238
0.8704	High Similarity	NPC99968
0.8671	High Similarity	NPC118332
0.8654	High Similarity	NPC181464
0.8623	High Similarity	NPC114550
0.8623	High Similarity	NPC129930
0.8623	High Similarity	NPC473697
0.8623	High Similarity	NPC20114
0.8623	High Similarity	NPC312006
0.8623	High Similarity	NPC474075
0.8623	High Similarity	NPC471922
0.8623	High Similarity	NPC471920
0.8623	High Similarity	NPC292712
0.8623	High Similarity	NPC471921
0.8599	High Similarity	NPC24193
0.8571	High Similarity	NPC62640
0.8571	High Similarity	NPC261484
0.8571	High Similarity	NPC473900
0.8571	High Similarity	NPC184624
0.8571	High Similarity	NPC155063
0.8545	High Similarity	NPC187923
0.8537	High Similarity	NPC302741
0.8537	High Similarity	NPC198796
0.8519	High Similarity	NPC82733
0.8519	High Similarity	NPC76458
0.8509	High Similarity	NPC284353
0.85	High Similarity	NPC68882
0.8494	Intermediate Similarity	NPC474042
0.8494	Intermediate Similarity	NPC174734
0.8481	Intermediate Similarity	NPC219560
0.8481	Intermediate Similarity	NPC472839
0.8466	Intermediate Similarity	NPC113055
0.8466	Intermediate Similarity	NPC125713
0.8462	Intermediate Similarity	NPC229787
0.8462	Intermediate Similarity	NPC472836
0.8457	Intermediate Similarity	NPC261090
0.8457	Intermediate Similarity	NPC109765
0.8452	Intermediate Similarity	NPC135370
0.8447	Intermediate Similarity	NPC279930
0.8438	Intermediate Similarity	NPC70320
0.8428	Intermediate Similarity	NPC228906
0.8428	Intermediate Similarity	NPC471348
0.8428	Intermediate Similarity	NPC469416
0.8424	Intermediate Similarity	NPC469472
0.8424	Intermediate Similarity	NPC475144
0.8421	Intermediate Similarity	NPC47191
0.8421	Intermediate Similarity	NPC35266
0.8415	Intermediate Similarity	NPC131557
0.8412	Intermediate Similarity	NPC193377
0.8405	Intermediate Similarity	NPC202495
0.8405	Intermediate Similarity	NPC310206
0.84	Intermediate Similarity	NPC205721
0.8393	Intermediate Similarity	NPC41853
0.8393	Intermediate Similarity	NPC117911
0.8385	Intermediate Similarity	NPC137125
0.8372	Intermediate Similarity	NPC161609
0.8372	Intermediate Similarity	NPC275690
0.8364	Intermediate Similarity	NPC34376
0.8364	Intermediate Similarity	NPC239890
0.8364	Intermediate Similarity	NPC191352
0.8364	Intermediate Similarity	NPC209411
0.8364	Intermediate Similarity	NPC258322
0.8354	Intermediate Similarity	NPC257914
0.8354	Intermediate Similarity	NPC238405
0.8354	Intermediate Similarity	NPC104459
0.8353	Intermediate Similarity	NPC199357
0.8333	Intermediate Similarity	NPC167479
0.8333	Intermediate Similarity	NPC473664
0.8333	Intermediate Similarity	NPC137920
0.8333	Intermediate Similarity	NPC125134
0.8333	Intermediate Similarity	NPC86455
0.8323	Intermediate Similarity	NPC474301
0.8323	Intermediate Similarity	NPC279768
0.8313	Intermediate Similarity	NPC125991
0.8304	Intermediate Similarity	NPC66804
0.8293	Intermediate Similarity	NPC143328
0.8293	Intermediate Similarity	NPC258644
0.8274	Intermediate Similarity	NPC298071
0.8272	Intermediate Similarity	NPC477961
0.8272	Intermediate Similarity	NPC477960
0.8272	Intermediate Similarity	NPC3744
0.8272	Intermediate Similarity	NPC60211
0.8272	Intermediate Similarity	NPC477962
0.8263	Intermediate Similarity	NPC132054
0.8256	Intermediate Similarity	NPC196771
0.8253	Intermediate Similarity	NPC94155
0.8246	Intermediate Similarity	NPC474568
0.8246	Intermediate Similarity	NPC65885
0.8246	Intermediate Similarity	NPC72455
0.8242	Intermediate Similarity	NPC68619
0.8235	Intermediate Similarity	NPC52598
0.8235	Intermediate Similarity	NPC265563
0.8235	Intermediate Similarity	NPC304125
0.8232	Intermediate Similarity	NPC301897
0.8229	Intermediate Similarity	NPC114120
0.8229	Intermediate Similarity	NPC167045
0.8228	Intermediate Similarity	NPC308006
0.8225	Intermediate Similarity	NPC469521
0.8225	Intermediate Similarity	NPC150131
0.8218	Intermediate Similarity	NPC475996
0.821	Intermediate Similarity	NPC474414
0.8204	Intermediate Similarity	NPC61141
0.8204	Intermediate Similarity	NPC56735
0.8204	Intermediate Similarity	NPC18284
0.8204	Intermediate Similarity	NPC273021
0.8204	Intermediate Similarity	NPC61594
0.8199	Intermediate Similarity	NPC300983
0.8199	Intermediate Similarity	NPC37220
0.8199	Intermediate Similarity	NPC149505
0.8198	Intermediate Similarity	NPC186800
0.8198	Intermediate Similarity	NPC470667
0.8198	Intermediate Similarity	NPC146803
0.8193	Intermediate Similarity	NPC269906
0.8193	Intermediate Similarity	NPC47623
0.8187	Intermediate Similarity	NPC157522
0.8187	Intermediate Similarity	NPC117463
0.8182	Intermediate Similarity	NPC77955
0.8176	Intermediate Similarity	NPC211309
0.8176	Intermediate Similarity	NPC473202
0.8176	Intermediate Similarity	NPC296575
0.8171	Intermediate Similarity	NPC478238
0.8166	Intermediate Similarity	NPC113093
0.8165	Intermediate Similarity	NPC474036
0.8161	Intermediate Similarity	NPC244903
0.816	Intermediate Similarity	NPC292460
0.816	Intermediate Similarity	NPC308555
0.8155	Intermediate Similarity	NPC147596
0.815	Intermediate Similarity	NPC49667
0.815	Intermediate Similarity	NPC8127
0.815	Intermediate Similarity	NPC156635
0.8144	Intermediate Similarity	NPC216092
0.8144	Intermediate Similarity	NPC319749
0.8141	Intermediate Similarity	NPC223336
0.8137	Intermediate Similarity	NPC476342
0.8136	Intermediate Similarity	NPC313063
0.8136	Intermediate Similarity	NPC286301
0.8133	Intermediate Similarity	NPC50430
0.8129	Intermediate Similarity	NPC476641
0.8125	Intermediate Similarity	NPC65574
0.8125	Intermediate Similarity	NPC24257
0.8125	Intermediate Similarity	NPC310259
0.8125	Intermediate Similarity	NPC80230
0.8125	Intermediate Similarity	NPC304687
0.8125	Intermediate Similarity	NPC153620
0.8125	Intermediate Similarity	NPC101755
0.8125	Intermediate Similarity	NPC104024
0.8121	Intermediate Similarity	NPC288353
0.8118	Intermediate Similarity	NPC79322
0.8118	Intermediate Similarity	NPC186392
0.8113	Intermediate Similarity	NPC189650
0.811	Intermediate Similarity	NPC244371
0.811	Intermediate Similarity	NPC478213
0.8107	Intermediate Similarity	NPC477884
0.8103	Intermediate Similarity	NPC246877
0.8101	Intermediate Similarity	NPC27220
0.8098	Intermediate Similarity	NPC302783
0.8098	Intermediate Similarity	NPC306011
0.8098	Intermediate Similarity	NPC473201
0.8098	Intermediate Similarity	NPC472838
0.8098	Intermediate Similarity	NPC175617
0.8095	Intermediate Similarity	NPC278329
0.8095	Intermediate Similarity	NPC144843
0.8095	Intermediate Similarity	NPC146837
0.8095	Intermediate Similarity	NPC216752
0.8095	Intermediate Similarity	NPC108767
0.8095	Intermediate Similarity	NPC280778
0.8095	Intermediate Similarity	NPC478199
0.8092	Intermediate Similarity	NPC287243
0.8089	Intermediate Similarity	NPC162851
0.8089	Intermediate Similarity	NPC218092
0.8089	Intermediate Similarity	NPC246474
0.8086	Intermediate Similarity	NPC261322
0.8084	Intermediate Similarity	NPC19554
0.8084	Intermediate Similarity	NPC243509
0.8084	Intermediate Similarity	NPC74749
0.8084	Intermediate Similarity	NPC43971
0.8081	Intermediate Similarity	NPC475825
0.8081	Intermediate Similarity	NPC223375
0.8081	Intermediate Similarity	NPC475964

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC65784 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	370
0.1-0.2	935
0.2-0.3	1434
0.3-0.4	2660
0.4-0.5	2047
0.5-0.6	1038
0.6-0.7	532
0.7-0.8	142
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8047	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD919	Approved
0.8	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD6232	Discontinued
0.7976	Intermediate Similarity	NPD5494	Approved
0.7963	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD7473	Discontinued
0.7952	Intermediate Similarity	NPD3817	Phase 2
0.7931	Intermediate Similarity	NPD6559	Discontinued
0.7921	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD3882	Suspended
0.7861	Intermediate Similarity	NPD5844	Phase 1
0.7836	Intermediate Similarity	NPD3926	Phase 2
0.7824	Intermediate Similarity	NPD1247	Approved
0.7824	Intermediate Similarity	NPD7199	Phase 2
0.7803	Intermediate Similarity	NPD3818	Discontinued
0.7798	Intermediate Similarity	NPD4966	Approved
0.7798	Intermediate Similarity	NPD4965	Approved
0.7798	Intermediate Similarity	NPD4967	Phase 2
0.7711	Intermediate Similarity	NPD6599	Discontinued
0.7706	Intermediate Similarity	NPD6234	Discontinued
0.7688	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6166	Phase 2
0.7688	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD7808	Phase 3
0.7679	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD7819	Suspended
0.7679	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD6797	Phase 2
0.7651	Intermediate Similarity	NPD3226	Approved
0.7643	Intermediate Similarity	NPD1933	Approved
0.764	Intermediate Similarity	NPD8313	Approved
0.764	Intermediate Similarity	NPD8312	Approved
0.7627	Intermediate Similarity	NPD7251	Discontinued
0.7625	Intermediate Similarity	NPD2346	Discontinued
0.7619	Intermediate Similarity	NPD1934	Approved
0.7619	Intermediate Similarity	NPD37	Approved
0.7616	Intermediate Similarity	NPD6959	Discontinued
0.7614	Intermediate Similarity	NPD7074	Phase 3
0.7584	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6799	Approved
0.7557	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD7054	Approved
0.7544	Intermediate Similarity	NPD7075	Discontinued
0.7541	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1471	Phase 3
0.7515	Intermediate Similarity	NPD6801	Discontinued
0.7515	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7472	Approved
0.7471	Intermediate Similarity	NPD2801	Approved
0.7459	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD2796	Approved
0.744	Intermediate Similarity	NPD7458	Discontinued
0.7434	Intermediate Similarity	NPD3705	Approved
0.7401	Intermediate Similarity	NPD7228	Approved
0.7396	Intermediate Similarity	NPD7028	Phase 2
0.7391	Intermediate Similarity	NPD2799	Discontinued
0.7384	Intermediate Similarity	NPD7768	Phase 2
0.7371	Intermediate Similarity	NPD3787	Discontinued
0.7365	Intermediate Similarity	NPD1512	Approved
0.7353	Intermediate Similarity	NPD7411	Suspended
0.7351	Intermediate Similarity	NPD1651	Approved
0.7342	Intermediate Similarity	NPD6798	Discontinued
0.7341	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD4420	Approved
0.7337	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD6674	Discontinued
0.7308	Intermediate Similarity	NPD2798	Approved
0.7305	Intermediate Similarity	NPD2532	Approved
0.7305	Intermediate Similarity	NPD2534	Approved
0.7305	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD2533	Approved
0.7303	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD3751	Discontinued
0.7284	Intermediate Similarity	NPD3748	Approved
0.7273	Intermediate Similarity	NPD4628	Phase 3
0.7273	Intermediate Similarity	NPD7003	Approved
0.7267	Intermediate Similarity	NPD8455	Phase 2
0.725	Intermediate Similarity	NPD2979	Phase 3
0.725	Intermediate Similarity	NPD4060	Phase 1
0.7246	Intermediate Similarity	NPD1511	Approved
0.7241	Intermediate Similarity	NPD3749	Approved
0.7239	Intermediate Similarity	NPD2438	Suspended
0.7238	Intermediate Similarity	NPD7240	Approved
0.7225	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD5402	Approved
0.7219	Intermediate Similarity	NPD920	Approved
0.7219	Intermediate Similarity	NPD5403	Approved
0.7212	Intermediate Similarity	NPD1243	Approved
0.7208	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD1281	Approved
0.7205	Intermediate Similarity	NPD6355	Discontinued
0.7202	Intermediate Similarity	NPD5401	Approved
0.7202	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD2344	Approved
0.7191	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD5005	Approved
0.7188	Intermediate Similarity	NPD5006	Approved
0.7186	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD6782	Approved
0.7173	Intermediate Similarity	NPD6779	Approved
0.7173	Intermediate Similarity	NPD6776	Approved
0.7173	Intermediate Similarity	NPD6778	Approved
0.7173	Intermediate Similarity	NPD6781	Approved
0.7173	Intermediate Similarity	NPD6780	Approved
0.7173	Intermediate Similarity	NPD6777	Approved
0.716	Intermediate Similarity	NPD6273	Approved
0.715	Intermediate Similarity	NPD7435	Discontinued
0.7134	Intermediate Similarity	NPD5408	Approved
0.7134	Intermediate Similarity	NPD5406	Approved
0.7134	Intermediate Similarity	NPD5404	Approved
0.7134	Intermediate Similarity	NPD2935	Discontinued
0.7134	Intermediate Similarity	NPD5405	Approved
0.7125	Intermediate Similarity	NPD2313	Discontinued
0.7124	Intermediate Similarity	NPD5691	Approved
0.7119	Intermediate Similarity	NPD8127	Discontinued
0.7113	Intermediate Similarity	NPD7870	Phase 2
0.7113	Intermediate Similarity	NPD7871	Phase 2
0.7111	Intermediate Similarity	NPD7177	Discontinued
0.7107	Intermediate Similarity	NPD6832	Phase 2
0.7101	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD4380	Phase 2
0.7091	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD8032	Phase 2
0.707	Intermediate Similarity	NPD1283	Approved
0.7066	Intermediate Similarity	NPD3750	Approved
0.7065	Intermediate Similarity	NPD2968	Approved
0.7065	Intermediate Similarity	NPD2971	Approved
0.7063	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD7697	Approved
0.7062	Intermediate Similarity	NPD7696	Phase 3
0.7062	Intermediate Similarity	NPD7698	Approved
0.7048	Intermediate Similarity	NPD1549	Phase 2
0.7048	Intermediate Similarity	NPD2897	Discontinued
0.703	Intermediate Similarity	NPD2531	Phase 2
0.7027	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD2309	Approved
0.7024	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD3764	Approved
0.6995	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD4107	Approved
0.6994	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD447	Suspended
0.6993	Remote Similarity	NPD5536	Phase 2
0.6988	Remote Similarity	NPD5762	Approved
0.6988	Remote Similarity	NPD5763	Approved
0.6987	Remote Similarity	NPD1201	Approved
0.6985	Remote Similarity	NPD7783	Phase 2
0.6985	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7229	Phase 3
0.6975	Remote Similarity	NPD6233	Phase 2
0.6971	Remote Similarity	NPD1465	Phase 2
0.697	Remote Similarity	NPD8151	Discontinued
0.697	Remote Similarity	NPD1510	Phase 2
0.6964	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD4110	Phase 3
0.6962	Remote Similarity	NPD1876	Approved
0.6957	Remote Similarity	NPD7095	Approved
0.6952	Remote Similarity	NPD8434	Phase 2
0.6951	Remote Similarity	NPD1607	Approved
0.6946	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD3972	Approved
0.6941	Remote Similarity	NPD7390	Discontinued
0.6935	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7874	Approved
0.6928	Remote Similarity	NPD1551	Phase 2
0.6923	Remote Similarity	NPD2163	Approved
0.6923	Remote Similarity	NPD6823	Phase 2
0.6923	Remote Similarity	NPD3887	Approved
0.6919	Remote Similarity	NPD7701	Phase 2
0.6918	Remote Similarity	NPD1470	Approved
0.6914	Remote Similarity	NPD6279	Approved
0.6914	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6280	Approved
0.6911	Remote Similarity	NPD6534	Approved
0.6911	Remote Similarity	NPD6535	Approved
0.691	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD3146	Approved
0.6879	Remote Similarity	NPD1611	Approved
0.6872	Remote Similarity	NPD4482	Phase 3
0.6867	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD7038	Approved
0.6865	Remote Similarity	NPD7039	Approved
0.6862	Remote Similarity	NPD8150	Discontinued
0.686	Remote Similarity	NPD5049	Phase 3
0.6859	Remote Similarity	NPD4626	Approved
0.6859	Remote Similarity	NPD17	Approved
0.6857	Remote Similarity	NPD6386	Approved
0.6857	Remote Similarity	NPD6385	Approved
0.6842	Remote Similarity	NPD5283	Phase 1
0.6829	Remote Similarity	NPD4307	Phase 2
0.6829	Remote Similarity	NPD1240	Approved
0.6826	Remote Similarity	NPD4476	Approved

Structure

CID65784 OpenBabel06191715402D 27 31 0 0 0 0 0 0 0 0999 V2000 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -0.0000 -3.0000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5000 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 0.0000 -2.0000 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 -0.2079 0.9781 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 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 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 0.8660 -0.5000 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 0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 5 11 2 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 19 2 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44365806
ChEMBL	CHEMBL149056
ZINC

Physicochemical Properties

Molecular Weight:	364.09
ALogP:	-1.026
MLogP:	3.11
XLogP:	2.463
# Rotatable Bonds:	5
Polar Surface Area:	63.22
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	27

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