NPASS Natural Product

Natural Product: NPC215875

Natural Product ID:	NPC215875
Common Name:	Mallotojaponin
IUPAC Name:	1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Synonyms:	Mallotojaponin
Molecular Formula:	C24H28O8
Standard InCHIKey:	GEWBQPFQVFANET-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C24H28O8/c1-10(2)7-8-14-20(28)15(22(30)18(13(5)26)21(14)29)9-16-23(31)17(12(4)25)19(27)11(3)24(16)32-6/h7,27-31H,8-9H2,1-6H3
Canonical SMILES:	COc1c(Cc2c(O)c(CC=C(C)C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11882	Cedrus libani	Species	Pinaceae	Eukaryota	UNPD*
NPO26880	Mallotus japonicus	Species	Euphorbiaceae	Eukaryota	TCMID*
NPO7169	Nama hispidum	Species	Namaceae	Eukaryota	UNPD*
NPO6179	Aframomum amaniense	Species	Zingiberaceae	Eukaryota	UNPD*
NPO14289	Pieris napi	Species	Pieridae	Eukaryota	UNPD*
NPO12069	Isaria felina	Species	Cordycipitaceae	Eukaryota	UNPD*
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	UNPD*
NPO12910	Ixeris stolonifera	Species	Asteraceae	Eukaryota	UNPD*
NPO21498	Coccus ilicis	Species	Coccidae	Eukaryota	UNPD*
NPO12754	Cerinthe minor	Species	Boraginaceae	Eukaryota	UNPD*
NPO13907	Senecio renardii	Species	Asteraceae	Eukaryota	UNPD*
NPO14504	Alectoria divergens	Species	Parmeliaceae	Eukaryota	UNPD*
NPO3199	Balanophora involucrata	Species	Balanophoraceae	Eukaryota	UNPD*
NPO1661	Bartramia pomiformis	Species	Bartramiaceae	Eukaryota	UNPD*
NPO9669	Dictyopteris acrostichoides	Species	Dictyotaceae	Eukaryota	UNPD*
NPO10012	Triaenophora rupestris	Species	Orobanchaceae	Eukaryota	UNPD*
NPO3458	Lupinus verbasciformis	Species	Fabaceae	Eukaryota	UNPD*
NPO13701	Melaleuca rhaphiophylla	Species	Myrtaceae	Eukaryota	UNPD*
NPO6774	Khaya senegalensis	Species	Meliaceae	Eukaryota	UNPD*
NPO2130	Ehretia dicksonii	Species	Ehretiaceae	Eukaryota	UNPD*
NPO10865	Sextonia rubra	Species	Lauraceae	Eukaryota	UNPD*
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	UNPD*
NPO12061	Justicia paniculata	Species	Acanthaceae	Eukaryota	UNPD*
NPO25774	Virola multinervia	Species	Myristicaceae	Eukaryota	UNPD*
NPO12414	Penicillium paxilli	Species	Aspergillaceae	Eukaryota	UNPD*
NPO7752	Beilschmiedia anacardioides	Species	Lauraceae	Eukaryota	UNPD*
NPO10389	Larix cajanderi	Species	Pinaceae	Eukaryota	UNPD*
NPO13504	Lotus japonicus	Species	Fabaceae	Eukaryota	UNPD*
NPO12585	Craspidospermum verticillatum	Species	Apocynaceae	Eukaryota	UNPD*
NPO13076	Cephalaria grossheimii	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO14615	Streptomyces paulus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO14200	Aristolochia zollingeriana	Species	Aristolochiaceae	Eukaryota	UNPD*
NPO12234	Khaya ivorensis	Species	Meliaceae	Eukaryota	UNPD*
NPO14089	Hypericum ascyron	Species	Hypericaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	5
Others	7

Activity Type	# Activity
Cell Line	5
Others	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	100	%	1800639
NPT2	Others	Unspecified		Inhibition	=	85.8	%	1800639
NPT91	Cell Line	KB	Homo sapiens	ED50	=	0.58	ug/ml	1800639
NPT2	Others	Unspecified		ID50	=	1	ug/ml	1800639
NPT91	Cell Line	KB	Homo sapiens	ED50	=	0.58	ug/ml	4040956
NPT1864	Cell Line	L5178Y	Mus musculus	ED50	=	0.74	ug/ml	4040956
NPT91	Cell Line	KB	Homo sapiens	ED50	=	0.58	ug/ml	3734813
NPT1864	Cell Line	L5178Y	Mus musculus	ED50	=	0.74	ug/ml	3734813
NPT2	Others	Unspecified		Activity	=	0.59	ug	3734813
NPT2	Others	Unspecified		Activity	=	0.93	ug	3734813
NPT2	Others	Unspecified		Inhibition	=	90	%	20137956

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 NPC215875 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	226
0.1-0.2	1123
0.2-0.3	2373
0.3-0.4	5600
0.4-0.5	7969
0.5-0.6	2789
0.6-0.7	4766
0.7-0.8	3712
0.8-0.85	1348
0.85-0.9	718
0.9-0.95	242
0.95-1	23

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC15834
0.9921	High Similarity	NPC16197
0.9762	High Similarity	NPC186628
0.969	High Similarity	NPC103842
0.9685	High Similarity	NPC279566
0.9618	High Similarity	NPC322301
0.9618	High Similarity	NPC255801
0.9615	High Similarity	NPC13575
0.9615	High Similarity	NPC156092
0.9542	High Similarity	NPC66349
0.9542	High Similarity	NPC249606
0.9542	High Similarity	NPC477244
0.9542	High Similarity	NPC477243
0.9542	High Similarity	NPC12165
0.9542	High Similarity	NPC150399
0.9542	High Similarity	NPC41461
0.9542	High Similarity	NPC25287
0.9542	High Similarity	NPC274109
0.9542	High Similarity	NPC98115
0.9542	High Similarity	NPC1486
0.9542	High Similarity	NPC168105
0.9542	High Similarity	NPC186838
0.9542	High Similarity	NPC477242
0.947	High Similarity	NPC317119
0.947	High Similarity	NPC472419
0.947	High Similarity	NPC153979
0.9466	High Similarity	NPC131039
0.9462	High Similarity	NPC82225
0.9462	High Similarity	NPC28753
0.9462	High Similarity	NPC18877
0.9462	High Similarity	NPC204960
0.9462	High Similarity	NPC20560
0.9462	High Similarity	NPC144051
0.9462	High Similarity	NPC294593
0.9462	High Similarity	NPC159623
0.9398	High Similarity	NPC254168
0.9398	High Similarity	NPC248995
0.9398	High Similarity	NPC251681
0.9398	High Similarity	NPC471620
0.9398	High Similarity	NPC21350
0.9398	High Similarity	NPC272844
0.9398	High Similarity	NPC243528
0.9389	High Similarity	NPC286336
0.9385	High Similarity	NPC285054
0.9333	High Similarity	NPC476508
0.9328	High Similarity	NPC283429
0.9328	High Similarity	NPC477956
0.9328	High Similarity	NPC217186
0.9328	High Similarity	NPC472366
0.9328	High Similarity	NPC470211
0.9328	High Similarity	NPC53181
0.9328	High Similarity	NPC240305
0.9318	High Similarity	NPC101752
0.9313	High Similarity	NPC56031
0.9313	High Similarity	NPC139813
0.9313	High Similarity	NPC337373
0.9313	High Similarity	NPC188646
0.9313	High Similarity	NPC192304
0.9313	High Similarity	NPC175098
0.9313	High Similarity	NPC27643
0.9313	High Similarity	NPC472365
0.9313	High Similarity	NPC263670
0.9313	High Similarity	NPC242294
0.9313	High Similarity	NPC312318
0.9308	High Similarity	NPC186097
0.9308	High Similarity	NPC475009
0.9308	High Similarity	NPC475008
0.9302	High Similarity	NPC84772
0.9259	High Similarity	NPC253822
0.9259	High Similarity	NPC215311
0.9259	High Similarity	NPC172250
0.9259	High Similarity	NPC204985
0.9259	High Similarity	NPC259166
0.9259	High Similarity	NPC219917
0.9259	High Similarity	NPC213659
0.9259	High Similarity	NPC144118
0.9259	High Similarity	NPC80962
0.9259	High Similarity	NPC241100
0.9259	High Similarity	NPC326109
0.9259	High Similarity	NPC159275
0.9259	High Similarity	NPC48624
0.9259	High Similarity	NPC11056
0.9254	High Similarity	NPC477055
0.9254	High Similarity	NPC477056
0.9248	High Similarity	NPC174999
0.9237	High Similarity	NPC212631
0.9237	High Similarity	NPC129132
0.9237	High Similarity	NPC205468
0.9237	High Similarity	NPC87231
0.9237	High Similarity	NPC103105
0.9237	High Similarity	NPC257756
0.9231	High Similarity	NPC324482
0.9231	High Similarity	NPC250057
0.9225	High Similarity	NPC230818
0.9191	High Similarity	NPC166689
0.9191	High Similarity	NPC110038
0.9191	High Similarity	NPC470089
0.9191	High Similarity	NPC268204
0.9191	High Similarity	NPC17170
0.9191	High Similarity	NPC26238
0.9191	High Similarity	NPC52789
0.9191	High Similarity	NPC258630
0.9191	High Similarity	NPC282300
0.9191	High Similarity	NPC96408
0.9191	High Similarity	NPC321980
0.9191	High Similarity	NPC26051
0.9191	High Similarity	NPC470087
0.9191	High Similarity	NPC110969
0.9191	High Similarity	NPC469404
0.9191	High Similarity	NPC156190
0.9191	High Similarity	NPC55832
0.9191	High Similarity	NPC248372
0.9191	High Similarity	NPC279650
0.9185	High Similarity	NPC295384
0.9185	High Similarity	NPC216978
0.9185	High Similarity	NPC220062
0.9185	High Similarity	NPC18260
0.9185	High Similarity	NPC55018
0.9185	High Similarity	NPC78913
0.9185	High Similarity	NPC301217
0.9185	High Similarity	NPC303633
0.9185	High Similarity	NPC96565
0.916	High Similarity	NPC189106
0.916	High Similarity	NPC309717
0.916	High Similarity	NPC66384
0.916	High Similarity	NPC64359
0.916	High Similarity	NPC27490
0.916	High Similarity	NPC164236
0.916	High Similarity	NPC313618
0.916	High Similarity	NPC308037
0.916	High Similarity	NPC128348
0.916	High Similarity	NPC262359
0.916	High Similarity	NPC112192
0.913	High Similarity	NPC194949
0.913	High Similarity	NPC282957
0.913	High Similarity	NPC328623
0.9124	High Similarity	NPC324134
0.9124	High Similarity	NPC1089
0.9124	High Similarity	NPC10937
0.9124	High Similarity	NPC328164
0.9124	High Similarity	NPC220998
0.9124	High Similarity	NPC228504
0.9124	High Similarity	NPC32739
0.9124	High Similarity	NPC265040
0.9124	High Similarity	NPC227579
0.9124	High Similarity	NPC296917
0.9124	High Similarity	NPC223500
0.9124	High Similarity	NPC266725
0.9124	High Similarity	NPC66515
0.9124	High Similarity	NPC37496
0.9124	High Similarity	NPC182852
0.9124	High Similarity	NPC161506
0.9124	High Similarity	NPC107572
0.9124	High Similarity	NPC78
0.9124	High Similarity	NPC166482
0.9124	High Similarity	NPC76338
0.9124	High Similarity	NPC297600
0.9124	High Similarity	NPC40833
0.9124	High Similarity	NPC306829
0.9124	High Similarity	NPC11561
0.9124	High Similarity	NPC177354
0.9124	High Similarity	NPC226636
0.9124	High Similarity	NPC76372
0.9124	High Similarity	NPC166934
0.9124	High Similarity	NPC125855
0.9124	High Similarity	NPC64915
0.9124	High Similarity	NPC167624
0.9124	High Similarity	NPC194432
0.9124	High Similarity	NPC324436
0.9124	High Similarity	NPC148757
0.9118	High Similarity	NPC101366
0.9118	High Similarity	NPC270883
0.9118	High Similarity	NPC69769
0.9118	High Similarity	NPC172986
0.9118	High Similarity	NPC261227
0.9118	High Similarity	NPC150522
0.9118	High Similarity	NPC265178
0.9111	High Similarity	NPC131130
0.9111	High Similarity	NPC201395
0.9111	High Similarity	NPC124269
0.9111	High Similarity	NPC472368
0.9104	High Similarity	NPC213603
0.9104	High Similarity	NPC472364
0.9104	High Similarity	NPC472367
0.9104	High Similarity	NPC476333
0.9104	High Similarity	NPC156910
0.9104	High Similarity	NPC24394
0.9104	High Similarity	NPC473391
0.9098	High Similarity	NPC164136
0.9098	High Similarity	NPC125920
0.9077	High Similarity	NPC212379
0.9077	High Similarity	NPC69235
0.907	High Similarity	NPC128428
0.907	High Similarity	NPC305518
0.9065	High Similarity	NPC228779
0.9058	High Similarity	NPC150408
0.9058	High Similarity	NPC106985
0.9058	High Similarity	NPC475705
0.9058	High Similarity	NPC478086
0.9058	High Similarity	NPC185276

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC215875 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	937
0.2-0.3	1502
0.3-0.4	2516
0.4-0.5	2162
0.5-0.6	1233
0.6-0.7	411
0.7-0.8	110
0.8-0.85	25
0.85-0.9	11
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9167	High Similarity	NPD6651	Approved
0.916	High Similarity	NPD1240	Approved
0.9023	High Similarity	NPD1607	Approved
0.8993	High Similarity	NPD4378	Clinical (unspecified phase)
0.8993	High Similarity	NPD7410	Clinical (unspecified phase)
0.8889	High Similarity	NPD1510	Phase 2
0.8759	High Similarity	NPD1552	Clinical (unspecified phase)
0.8759	High Similarity	NPD1550	Clinical (unspecified phase)
0.8696	High Similarity	NPD1549	Phase 2
0.8681	High Similarity	NPD4380	Phase 2
0.8633	High Similarity	NPD2800	Approved
0.8621	High Similarity	NPD7411	Suspended
0.8571	High Similarity	NPD8443	Clinical (unspecified phase)
0.8503	High Similarity	NPD2393	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD2533	Approved
0.8462	Intermediate Similarity	NPD2534	Approved
0.8462	Intermediate Similarity	NPD2532	Approved
0.8456	Intermediate Similarity	NPD7075	Discontinued
0.8417	Intermediate Similarity	NPD2796	Approved
0.8378	Intermediate Similarity	NPD7819	Suspended
0.8311	Intermediate Similarity	NPD6801	Discontinued
0.8298	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD2935	Discontinued
0.8264	Intermediate Similarity	NPD6799	Approved
0.8255	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD1934	Approved
0.817	Intermediate Similarity	NPD6959	Discontinued
0.8138	Intermediate Similarity	NPD1511	Approved
0.8133	Intermediate Similarity	NPD2801	Approved
0.8129	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD6232	Discontinued
0.8112	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD7473	Discontinued
0.8054	Intermediate Similarity	NPD6599	Discontinued
0.8043	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1512	Approved
0.8026	Intermediate Similarity	NPD7768	Phase 2
0.8026	Intermediate Similarity	NPD3882	Suspended
0.7986	Intermediate Similarity	NPD1243	Approved
0.7975	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD3750	Approved
0.7902	Intermediate Similarity	NPD1551	Phase 2
0.7898	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD6166	Phase 2
0.7891	Intermediate Similarity	NPD7390	Discontinued
0.7875	Intermediate Similarity	NPD5953	Discontinued
0.7862	Intermediate Similarity	NPD2654	Approved
0.7843	Intermediate Similarity	NPD3817	Phase 2
0.7832	Intermediate Similarity	NPD2799	Discontinued
0.7801	Intermediate Similarity	NPD943	Approved
0.7771	Intermediate Similarity	NPD5710	Approved
0.7771	Intermediate Similarity	NPD5711	Approved
0.775	Intermediate Similarity	NPD7286	Phase 2
0.7742	Intermediate Similarity	NPD3749	Approved
0.7733	Intermediate Similarity	NPD5403	Approved
0.7733	Intermediate Similarity	NPD920	Approved
0.7724	Intermediate Similarity	NPD2344	Approved
0.7703	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD7074	Phase 3
0.7688	Intermediate Similarity	NPD3818	Discontinued
0.7681	Intermediate Similarity	NPD1203	Approved
0.7677	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD2313	Discontinued
0.7643	Intermediate Similarity	NPD6832	Phase 2
0.7643	Intermediate Similarity	NPD5494	Approved
0.764	Intermediate Similarity	NPD7054	Approved
0.7626	Intermediate Similarity	NPD2798	Approved
0.7607	Intermediate Similarity	NPD6559	Discontinued
0.76	Intermediate Similarity	NPD5401	Approved
0.76	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD7472	Approved
0.7591	Intermediate Similarity	NPD3972	Approved
0.7586	Intermediate Similarity	NPD3748	Approved
0.7546	Intermediate Similarity	NPD6797	Phase 2
0.7535	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD6100	Approved
0.7534	Intermediate Similarity	NPD6099	Approved
0.7517	Intermediate Similarity	NPD2309	Approved
0.7516	Intermediate Similarity	NPD3226	Approved
0.75	Intermediate Similarity	NPD7251	Discontinued
0.75	Intermediate Similarity	NPD5124	Phase 1
0.75	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD9717	Approved
0.7463	Intermediate Similarity	NPD9493	Approved
0.7455	Intermediate Similarity	NPD7808	Phase 3
0.745	Intermediate Similarity	NPD4628	Phase 3
0.7426	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD3268	Approved
0.7394	Intermediate Similarity	NPD4908	Phase 1
0.7391	Intermediate Similarity	NPD422	Phase 1
0.7391	Intermediate Similarity	NPD3926	Phase 2
0.7391	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD5402	Approved
0.7365	Intermediate Similarity	NPD2346	Discontinued
0.7358	Intermediate Similarity	NPD919	Approved
0.7353	Intermediate Similarity	NPD1548	Phase 1
0.7353	Intermediate Similarity	NPD9545	Approved
0.7349	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD7033	Discontinued
0.7333	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD5844	Phase 1
0.7305	Intermediate Similarity	NPD2797	Approved
0.7305	Intermediate Similarity	NPD1164	Approved
0.7297	Intermediate Similarity	NPD5408	Approved
0.7297	Intermediate Similarity	NPD5404	Approved
0.7297	Intermediate Similarity	NPD5406	Approved
0.7297	Intermediate Similarity	NPD5405	Approved
0.729	Intermediate Similarity	NPD7458	Discontinued
0.7273	Intermediate Similarity	NPD1729	Discontinued
0.7267	Intermediate Similarity	NPD1247	Approved
0.7266	Intermediate Similarity	NPD1610	Phase 2
0.7266	Intermediate Similarity	NPD1201	Approved
0.726	Intermediate Similarity	NPD230	Phase 1
0.7241	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD4363	Phase 3
0.7225	Intermediate Similarity	NPD4360	Phase 2
0.7219	Intermediate Similarity	NPD7003	Approved
0.7215	Intermediate Similarity	NPD1465	Phase 2
0.7197	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD4361	Phase 2
0.7184	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD1470	Approved
0.7114	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4308	Phase 3
0.7113	Intermediate Similarity	NPD1876	Approved
0.7113	Intermediate Similarity	NPD3225	Approved
0.711	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD3027	Phase 3
0.7103	Intermediate Similarity	NPD4625	Phase 3
0.7092	Intermediate Similarity	NPD1608	Approved
0.7078	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3267	Approved
0.7063	Intermediate Similarity	NPD3266	Approved
0.7055	Intermediate Similarity	NPD1296	Phase 2
0.7055	Intermediate Similarity	NPD3764	Approved
0.705	Intermediate Similarity	NPD1651	Approved
0.7044	Intermediate Similarity	NPD37	Approved
0.7032	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD1933	Approved
0.7022	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1283	Approved
0.6987	Remote Similarity	NPD5049	Phase 3
0.6985	Remote Similarity	NPD1241	Discontinued
0.6982	Remote Similarity	NPD6104	Discontinued
0.6981	Remote Similarity	NPD5890	Approved
0.6981	Remote Similarity	NPD5889	Approved
0.6966	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4288	Approved
0.6957	Remote Similarity	NPD2296	Approved
0.695	Remote Similarity	NPD3847	Discontinued
0.6939	Remote Similarity	NPD411	Approved
0.6939	Remote Similarity	NPD6798	Discontinued
0.6933	Remote Similarity	NPD6234	Discontinued
0.6928	Remote Similarity	NPD2403	Approved
0.6923	Remote Similarity	NPD4749	Approved
0.6923	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD940	Approved
0.6923	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD846	Approved
0.6918	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD6585	Discontinued
0.6914	Remote Similarity	NPD4965	Approved
0.6914	Remote Similarity	NPD4967	Phase 2
0.6914	Remote Similarity	NPD4966	Approved
0.6913	Remote Similarity	NPD447	Suspended
0.6909	Remote Similarity	NPD7229	Phase 3
0.6908	Remote Similarity	NPD1471	Phase 3
0.6897	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD1019	Discontinued
0.6897	Remote Similarity	NPD4287	Approved
0.6885	Remote Similarity	NPD7584	Approved
0.6879	Remote Similarity	NPD4626	Approved
0.6879	Remote Similarity	NPD17	Approved
0.6866	Remote Similarity	NPD9266	Approved
0.6866	Remote Similarity	NPD74	Approved
0.6857	Remote Similarity	NPD1894	Discontinued
0.6855	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD1481	Phase 2
0.6849	Remote Similarity	NPD9494	Approved
0.6849	Remote Similarity	NPD3018	Phase 2
0.6848	Remote Similarity	NPD7199	Phase 2
0.6846	Remote Similarity	NPD1613	Approved
0.6846	Remote Similarity	NPD4307	Phase 2
0.6846	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4477	Approved
0.6842	Remote Similarity	NPD4476	Approved
0.6839	Remote Similarity	NPD2354	Approved
0.6839	Remote Similarity	NPD3295	Clinical (unspecified phase)

Structure

CID215875 OpenBabel06191716002D 32 33 0 0 0 0 0 0 0 0999 V2000 -4.2028 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 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 2.5217 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -1.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 2.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -0.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 2.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 19 1 0 0 0 0 11 24 2 0 0 0 0 12 17 1 0 0 0 0 12 25 2 0 0 0 0 13 18 1 0 0 0 0 13 26 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	122659
ChEMBL	CHEMBL487405
ZINC

Physicochemical Properties

Molecular Weight:	444.18
ALogP:	0.1145
MLogP:	3.22
XLogP:	2.161
# Rotatable Bonds:	18
Polar Surface Area:	144.52
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	32

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