NPASS Natural Product

Natural Product: NPC105591

Natural Product ID:	NPC105591
Common Name:	[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(8-Hydroxy-6-Methyl-9,10-Dioxoanthracen-1-Yl)Oxyoxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate
IUPAC Name:	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Synonyms:
Molecular Formula:	C28H24O13
Standard InCHIKey:	KBGOIDOUXFNKHS-DPALUKPESA-N
Standard InCHI:	InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26-,28-/m1/s1
Canonical SMILES:	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO25292	Achyranthis bidentatae radix	NA	NA	NA		TCMSP*
NPO12327	Senna occidentalis	Species	Fabaceae	Eukaryota		TCMID*
NPO574	Rumex nepalensis	Species	Polygonaceae	Eukaryota		TCMID*
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota		TCMID*
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota		TCMID*
NPO28260	Senna alexandrina	Species	Fabaceae	Eukaryota		TCMID*
NPO13054	Rhamnus davurica	Species	Rhamnaceae	Eukaryota		TCMID*
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota		TCMID*
NPO24601	Rumex dentatus	Species	Polygonaceae	Eukaryota		TCMID*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TCMID*
NPO25658	Rumex japonicus	Species	Polygonaceae	Eukaryota		TCMID*
NPO18640	Tectona grandis	Species	Lamiaceae	Eukaryota		TCMID*
NPO18339	Rheum wittrocki	Species	Polygonaceae	Eukaryota		TCMID*
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota		TCMID*
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota		TCMID*
NPO15077	Achyranthes bidentata	Species	Amaranthaceae	Eukaryota		TCMID*
NPO3980	Frangula purshiana	Species	Rhamnaceae	Eukaryota		TCMID*
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota		TCMID*
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota		TCMID*
NPO13107	Rumex patientia	Species	Polygonaceae	Eukaryota		TCMID*
NPO7672	Senna tora	Species	Fabaceae	Eukaryota		TCMID*
NPO88	Rheum undulatum	Species	Polygonaceae	Eukaryota	Rhizomes	PMID[10714491]
NPO1228	Radix rhei et rhizome	Species	Lymnaeidae	Eukaryota		TCMSP*
NPO29609	Polygoni cuspidati rhizoma et radix	NA	NA	NA		TCMSP*
NPO29651	Sennae folium	NA	NA	NA		TCMSP*

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	IC50	>	100000	nM	10714491
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	31	%	10714491

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 NPC105591 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	1281
0.2-0.3	2533
0.3-0.4	5425
0.4-0.5	6515
0.5-0.6	3803
0.6-0.7	3479
0.7-0.8	4398
0.8-0.85	2024
0.85-0.9	936
0.9-0.95	141
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9591	High Similarity	NPC299149
0.9591	High Similarity	NPC153578
0.9591	High Similarity	NPC212290
0.9591	High Similarity	NPC114257
0.9591	High Similarity	NPC277710
0.9535	High Similarity	NPC477860
0.9535	High Similarity	NPC475161
0.9529	High Similarity	NPC68381
0.9489	High Similarity	NPC264302
0.9486	High Similarity	NPC205721
0.9474	High Similarity	NPC475246
0.9425	High Similarity	NPC231254
0.9415	High Similarity	NPC146803
0.9415	High Similarity	NPC3718
0.9412	High Similarity	NPC111536
0.9412	High Similarity	NPC271385
0.9412	High Similarity	NPC5029
0.9412	High Similarity	NPC76128
0.9412	High Similarity	NPC30432
0.9371	High Similarity	NPC87583
0.936	High Similarity	NPC46958
0.9357	High Similarity	NPC85368
0.9357	High Similarity	NPC199357
0.9353	High Similarity	NPC298778
0.9318	High Similarity	NPC65489
0.9298	High Similarity	NPC67134
0.9298	High Similarity	NPC47140
0.9294	High Similarity	NPC222455
0.9257	High Similarity	NPC475662
0.9257	High Similarity	NPC293227
0.9257	High Similarity	NPC473631
0.9257	High Similarity	NPC473717
0.9249	High Similarity	NPC475233
0.9244	High Similarity	NPC175230
0.9244	High Similarity	NPC472054
0.9244	High Similarity	NPC88560
0.9244	High Similarity	NPC172033
0.9244	High Similarity	NPC472993
0.924	High Similarity	NPC149011
0.924	High Similarity	NPC204937
0.92	High Similarity	NPC53680
0.92	High Similarity	NPC265795
0.92	High Similarity	NPC315221
0.92	High Similarity	NPC208797
0.9195	High Similarity	NPC476618
0.9195	High Similarity	NPC476619
0.9195	High Similarity	NPC267549
0.9195	High Similarity	NPC476622
0.9195	High Similarity	NPC476621
0.9195	High Similarity	NPC476623
0.9195	High Similarity	NPC476620
0.9195	High Similarity	NPC35167
0.9195	High Similarity	NPC472387
0.9191	High Similarity	NPC474345
0.9153	High Similarity	NPC475352
0.9153	High Similarity	NPC473686
0.9153	High Similarity	NPC475220
0.9153	High Similarity	NPC229817
0.9153	High Similarity	NPC221140
0.9153	High Similarity	NPC261623
0.9153	High Similarity	NPC111490
0.9148	High Similarity	NPC313452
0.9148	High Similarity	NPC132111
0.9143	High Similarity	NPC471030
0.9138	High Similarity	NPC472992
0.9138	High Similarity	NPC61904
0.9138	High Similarity	NPC79736
0.9138	High Similarity	NPC472991
0.9138	High Similarity	NPC67629
0.9138	High Similarity	NPC144097
0.9133	High Similarity	NPC203751
0.9133	High Similarity	NPC98776
0.9128	High Similarity	NPC150767
0.9128	High Similarity	NPC78734
0.9123	High Similarity	NPC116745
0.9118	High Similarity	NPC178281
0.9118	High Similarity	NPC471788
0.9086	High Similarity	NPC258044
0.9086	High Similarity	NPC217520
0.9086	High Similarity	NPC139571
0.9086	High Similarity	NPC37668
0.9086	High Similarity	NPC293626
0.9086	High Similarity	NPC113836
0.9086	High Similarity	NPC267680
0.9086	High Similarity	NPC207467
0.9086	High Similarity	NPC196127
0.9086	High Similarity	NPC253521
0.9086	High Similarity	NPC217387
0.908	High Similarity	NPC199533
0.908	High Similarity	NPC81042
0.908	High Similarity	NPC470667
0.908	High Similarity	NPC223426
0.908	High Similarity	NPC470454
0.908	High Similarity	NPC186800
0.908	High Similarity	NPC63105
0.908	High Similarity	NPC34267
0.908	High Similarity	NPC214621
0.9075	High Similarity	NPC256760
0.9075	High Similarity	NPC81332
0.9075	High Similarity	NPC262580
0.9075	High Similarity	NPC289396
0.9075	High Similarity	NPC271848
0.9075	High Similarity	NPC212038
0.907	High Similarity	NPC259905
0.907	High Similarity	NPC229687
0.9064	High Similarity	NPC178851
0.905	High Similarity	NPC473618
0.9045	High Similarity	NPC469650
0.904	High Similarity	NPC297503
0.904	High Similarity	NPC36138
0.904	High Similarity	NPC135831
0.904	High Similarity	NPC97119
0.904	High Similarity	NPC321916
0.9034	High Similarity	NPC473785
0.9034	High Similarity	NPC80956
0.9034	High Similarity	NPC245059
0.9034	High Similarity	NPC84494
0.9029	High Similarity	NPC289876
0.9029	High Similarity	NPC102053
0.9029	High Similarity	NPC297574
0.9029	High Similarity	NPC472723
0.9023	High Similarity	NPC208668
0.9023	High Similarity	NPC213052
0.9017	High Similarity	NPC52598
0.9017	High Similarity	NPC231194
0.9017	High Similarity	NPC51326
0.9017	High Similarity	NPC218488
0.9017	High Similarity	NPC76047
0.9012	High Similarity	NPC477502
0.9012	High Similarity	NPC229729
0.9012	High Similarity	NPC298847
0.9012	High Similarity	NPC45400
0.9006	High Similarity	NPC478020
0.9006	High Similarity	NPC165720
0.9006	High Similarity	NPC478022
0.9	High Similarity	NPC472724
0.9	High Similarity	NPC127782
0.9	High Similarity	NPC31208
0.9	High Similarity	NPC160543
0.9	High Similarity	NPC472721
0.9	High Similarity	NPC472720
0.9	High Similarity	NPC469652
0.9	High Similarity	NPC101116
0.9	High Similarity	NPC314672
0.9	High Similarity	NPC300537
0.9	High Similarity	NPC278329
0.9	High Similarity	NPC212099
0.9	High Similarity	NPC93065
0.9	High Similarity	NPC146837
0.8994	High Similarity	NPC260521
0.8994	High Similarity	NPC469649
0.8994	High Similarity	NPC179947
0.8989	High Similarity	NPC470416
0.8989	High Similarity	NPC318119
0.8983	High Similarity	NPC164047
0.8983	High Similarity	NPC8940
0.8983	High Similarity	NPC470452
0.8983	High Similarity	NPC470453
0.8983	High Similarity	NPC470448
0.8983	High Similarity	NPC469371
0.8977	High Similarity	NPC47191
0.8977	High Similarity	NPC477895
0.8971	High Similarity	NPC294629
0.8971	High Similarity	NPC108202
0.8967	High Similarity	NPC174140
0.8966	High Similarity	NPC175107
0.8966	High Similarity	NPC190003
0.8966	High Similarity	NPC301683
0.8966	High Similarity	NPC307518
0.8966	High Similarity	NPC211594
0.8966	High Similarity	NPC472386
0.8966	High Similarity	NPC260263
0.8966	High Similarity	NPC4200
0.8966	High Similarity	NPC172807
0.8966	High Similarity	NPC205076
0.8966	High Similarity	NPC48773
0.8966	High Similarity	NPC158226
0.8966	High Similarity	NPC254540
0.896	High Similarity	NPC300307
0.896	High Similarity	NPC43587
0.8956	High Similarity	NPC477082
0.8956	High Similarity	NPC314020
0.8953	High Similarity	NPC115674
0.8953	High Similarity	NPC236934
0.8953	High Similarity	NPC5778
0.8953	High Similarity	NPC13481
0.8953	High Similarity	NPC210073
0.8953	High Similarity	NPC207575
0.8947	High Similarity	NPC29830
0.8947	High Similarity	NPC88043
0.8947	High Similarity	NPC168822
0.8947	High Similarity	NPC19709
0.8947	High Similarity	NPC121290
0.8944	High Similarity	NPC477083
0.8944	High Similarity	NPC477081
0.8944	High Similarity	NPC290289
0.8944	High Similarity	NPC240200
0.8944	High Similarity	NPC158214
0.8944	High Similarity	NPC223534
0.8941	High Similarity	NPC142252

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC105591 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	350
0.1-0.2	924
0.2-0.3	1782
0.3-0.4	2624
0.4-0.5	1888
0.5-0.6	1013
0.6-0.7	387
0.7-0.8	121
0.8-0.85	46
0.85-0.9	26
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8908	High Similarity	NPD7074	Phase 3
0.8889	High Similarity	NPD7879	Clinical (unspecified phase)
0.8851	High Similarity	NPD7054	Approved
0.8814	High Similarity	NPD8312	Approved
0.8814	High Similarity	NPD8313	Approved
0.88	High Similarity	NPD7472	Approved
0.8793	High Similarity	NPD3818	Discontinued
0.8779	High Similarity	NPD6232	Discontinued
0.8757	High Similarity	NPD4338	Clinical (unspecified phase)
0.875	High Similarity	NPD6797	Phase 2
0.8743	High Similarity	NPD5844	Phase 1
0.8736	High Similarity	NPD7473	Discontinued
0.8706	High Similarity	NPD4868	Clinical (unspecified phase)
0.8701	High Similarity	NPD7251	Discontinued
0.8701	High Similarity	NPD6559	Discontinued
0.8678	High Similarity	NPD6167	Clinical (unspecified phase)
0.8678	High Similarity	NPD6168	Clinical (unspecified phase)
0.8678	High Similarity	NPD6166	Phase 2
0.8674	High Similarity	NPD8397	Clinical (unspecified phase)
0.8655	High Similarity	NPD4381	Clinical (unspecified phase)
0.8613	High Similarity	NPD6959	Discontinued
0.8588	High Similarity	NPD2393	Clinical (unspecified phase)
0.8586	High Similarity	NPD8151	Discontinued
0.8547	High Similarity	NPD7808	Phase 3
0.8539	High Similarity	NPD7993	Clinical (unspecified phase)
0.8531	High Similarity	NPD7804	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD7435	Discontinued
0.8421	Intermediate Similarity	NPD1934	Approved
0.8372	Intermediate Similarity	NPD7819	Suspended
0.8371	Intermediate Similarity	NPD7228	Approved
0.836	Intermediate Similarity	NPD6781	Approved
0.836	Intermediate Similarity	NPD6780	Approved
0.836	Intermediate Similarity	NPD6777	Approved
0.836	Intermediate Similarity	NPD6782	Approved
0.836	Intermediate Similarity	NPD6776	Approved
0.836	Intermediate Similarity	NPD6778	Approved
0.836	Intermediate Similarity	NPD6779	Approved
0.8333	Intermediate Similarity	NPD7075	Discontinued
0.8304	Intermediate Similarity	NPD4380	Phase 2
0.8258	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8256	Intermediate Similarity	NPD7411	Suspended
0.8187	Intermediate Similarity	NPD7870	Phase 2
0.8187	Intermediate Similarity	NPD7871	Phase 2
0.8182	Intermediate Similarity	NPD6234	Discontinued
0.8163	Intermediate Similarity	NPD7874	Approved
0.8163	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD2801	Approved
0.8161	Intermediate Similarity	NPD1465	Phase 2
0.8161	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8136	Intermediate Similarity	NPD5494	Approved
0.8135	Intermediate Similarity	NPD7697	Approved
0.8135	Intermediate Similarity	NPD7696	Phase 3
0.8135	Intermediate Similarity	NPD7698	Approved
0.8122	Intermediate Similarity	NPD7783	Phase 2
0.8122	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.8114	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8114	Intermediate Similarity	NPD3817	Phase 2
0.8103	Intermediate Similarity	NPD37	Approved
0.8103	Intermediate Similarity	NPD6801	Discontinued
0.8095	Intermediate Similarity	NPD6534	Approved
0.8095	Intermediate Similarity	NPD6535	Approved
0.809	Intermediate Similarity	NPD7199	Phase 2
0.8068	Intermediate Similarity	NPD4967	Phase 2
0.8068	Intermediate Similarity	NPD3882	Suspended
0.8068	Intermediate Similarity	NPD4966	Approved
0.8068	Intermediate Similarity	NPD4965	Approved
0.8066	Intermediate Similarity	NPD3751	Discontinued
0.8061	Intermediate Similarity	NPD7701	Phase 2
0.8035	Intermediate Similarity	NPD3226	Approved
0.8011	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD8320	Phase 1
0.8	Intermediate Similarity	NPD8319	Approved
0.799	Intermediate Similarity	NPD6823	Phase 2
0.7969	Intermediate Similarity	NPD7700	Phase 2
0.7969	Intermediate Similarity	NPD7699	Phase 2
0.7966	Intermediate Similarity	NPD7768	Phase 2
0.7955	Intermediate Similarity	NPD8455	Phase 2
0.7953	Intermediate Similarity	NPD1511	Approved
0.7944	Intermediate Similarity	NPD3787	Discontinued
0.794	Intermediate Similarity	NPD7801	Approved
0.7921	Intermediate Similarity	NPD3749	Approved
0.7919	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD5402	Approved
0.7907	Intermediate Similarity	NPD2532	Approved
0.7907	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7907	Intermediate Similarity	NPD2534	Approved
0.7907	Intermediate Similarity	NPD2533	Approved
0.7901	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD7240	Approved
0.7886	Intermediate Similarity	NPD6599	Discontinued
0.7872	Intermediate Similarity	NPD8150	Discontinued
0.7861	Intermediate Similarity	NPD1512	Approved
0.7854	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD6212	Phase 3
0.7853	Intermediate Similarity	NPD6213	Phase 3
0.7829	Intermediate Similarity	NPD7458	Discontinued
0.7803	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7796	Intermediate Similarity	NPD7685	Pre-registration
0.7771	Intermediate Similarity	NPD1653	Approved
0.7765	Intermediate Similarity	NPD1549	Phase 2
0.7746	Intermediate Similarity	NPD6799	Approved
0.7746	Intermediate Similarity	NPD7390	Discontinued
0.7727	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD5403	Approved
0.7706	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD2346	Discontinued
0.7706	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD4628	Phase 3
0.7674	Intermediate Similarity	NPD3750	Approved
0.7616	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD5401	Approved
0.7588	Intermediate Similarity	NPD7680	Approved
0.7588	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7572	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7563	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD2796	Approved
0.7543	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6674	Discontinued
0.7514	Intermediate Similarity	NPD3926	Phase 2
0.7512	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7266	Discontinued
0.75	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8434	Phase 2
0.7486	Intermediate Similarity	NPD919	Approved
0.7485	Intermediate Similarity	NPD1510	Phase 2
0.7475	Intermediate Similarity	NPD7584	Approved
0.7471	Intermediate Similarity	NPD1607	Approved
0.7462	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.746	Intermediate Similarity	NPD5953	Discontinued
0.7459	Intermediate Similarity	NPD5710	Approved
0.7459	Intermediate Similarity	NPD5711	Approved
0.7442	Intermediate Similarity	NPD1551	Phase 2
0.7442	Intermediate Similarity	NPD5404	Approved
0.7442	Intermediate Similarity	NPD2935	Discontinued
0.7442	Intermediate Similarity	NPD5406	Approved
0.7442	Intermediate Similarity	NPD5408	Approved
0.7442	Intermediate Similarity	NPD5405	Approved
0.7437	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6190	Approved
0.7418	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD8059	Phase 3
0.7412	Intermediate Similarity	NPD230	Phase 1
0.7384	Intermediate Similarity	NPD3748	Approved
0.7371	Intermediate Similarity	NPD7003	Approved
0.7353	Intermediate Similarity	NPD1613	Approved
0.7353	Intermediate Similarity	NPD1240	Approved
0.7353	Intermediate Similarity	NPD943	Approved
0.7353	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD920	Approved
0.7312	Intermediate Similarity	NPD8127	Discontinued
0.7312	Intermediate Similarity	NPD1247	Approved
0.731	Intermediate Similarity	NPD1933	Approved
0.7302	Intermediate Similarity	NPD7177	Discontinued
0.73	Intermediate Similarity	NPD8285	Discontinued
0.7283	Intermediate Similarity	NPD2799	Discontinued
0.7277	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7229	Phase 3
0.7273	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD7585	Approved
0.7263	Intermediate Similarity	NPD7286	Phase 2
0.7263	Intermediate Similarity	NPD6273	Approved
0.722	Intermediate Similarity	NPD7583	Approved
0.7216	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD2800	Approved
0.7209	Intermediate Similarity	NPD447	Suspended
0.7207	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD8166	Discontinued
0.7143	Intermediate Similarity	NPD6099	Approved
0.7143	Intermediate Similarity	NPD6100	Approved
0.7143	Intermediate Similarity	NPD7930	Approved
0.7135	Intermediate Similarity	NPD2313	Discontinued
0.7135	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7097	Phase 1
0.7119	Intermediate Similarity	NPD1243	Approved
0.7118	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD2344	Approved
0.7095	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD3027	Phase 3
0.7071	Intermediate Similarity	NPD4287	Approved
0.7059	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD5005	Approved
0.7024	Intermediate Similarity	NPD5006	Approved
0.7023	Intermediate Similarity	NPD8366	Approved
0.7018	Intermediate Similarity	NPD4908	Phase 1
0.7015	Intermediate Similarity	NPD4360	Phase 2
0.7015	Intermediate Similarity	NPD4363	Phase 3
0.6977	Remote Similarity	NPD4625	Phase 3
0.6974	Remote Similarity	NPD7038	Approved
0.6974	Remote Similarity	NPD7039	Approved
0.6973	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD5242	Approved
0.6954	Remote Similarity	NPD4060	Phase 1
0.6944	Remote Similarity	NPD2309	Approved

Structure

CID105591 OpenBabel06191715452D 41 45 0 0 1 0 0 0 0 0999 V2000 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 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 -4.3301 -1.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -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 2 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 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 12 1 0 0 0 0 4 17 2 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 39 1 0 0 0 0 11 27 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 9 1 6 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 21 32 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 1 0 0 0 24 35 2 0 0 0 0 25 26 1 0 0 0 0 25 36 1 6 0 0 0 26 28 1 0 0 0 0 26 37 1 1 0 0 0 27 38 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 6 0 0 0 28 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5315852
ChEMBL	CHEMBL109609
ZINC

Physicochemical Properties

Molecular Weight:	568.12
ALogP:	-3.5648
MLogP:	3.11
XLogP:	0.912
# Rotatable Bonds:	14
Polar Surface Area:	220.51
# H-Bond Aceptor:	8
# H-Bond Donor:	7
# Rings:	5
# Heavy Atoms:	41

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