NPASS Natural Product

Natural Product: NPC471688

Natural Product ID:	NPC471688
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C18H14O9
Standard InCHIKey:	AHNFXMBOWJVAPB-FUHWJXTLSA-N
Standard InCHI:	InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
Canonical SMILES:	O=Cc1c2[C@@H]3O[C@H](Oc2c(c(c1C)O)O)c1c(C3=O)c(O)c(c(c1C)O)O
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
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota				PMID[24328302]

Biological Activity

Activity Type	# Activity
IC50	24
Others	4

Activity Type	# Activity
Cell Line	2
Individual Protein	23
Others	2
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT728	Individual Protein	Serine/threonine-protein kinase AKT	Homo sapiens	IC50	=	2150	nM	521818
NPT36	Individual Protein	Tyrosine-protein kinase SRC	Homo sapiens	IC50	=	370	nM	PubChem BioAssay data set
NPT1337	Individual Protein	Hepatocyte growth factor receptor	Homo sapiens	IC50	=	580	nM	25453820
NPT1658	Individual Protein	Serine/threonine-protein kinase NEK2	Homo sapiens	IC50	=	1830	nM	25453820
NPT1656	Individual Protein	Protein kinase N1	Homo sapiens	IC50	=	4480	nM	14640517
NPT1438	Individual Protein	Insulin-like growth factor I receptor	Homo sapiens	IC50	=	70	nM	4851320
NPT686	Individual Protein	Histone deacetylase 3	Homo sapiens	IC50	=	12400	nM	21889343
NPT685	Individual Protein	Histone deacetylase 2	Homo sapiens	IC50	=	10000	nM	21889343
NPT687	Individual Protein	Histone deacetylase 8	Homo sapiens	IC50	=	1600	nM	21924799
NPT1436	Individual Protein	Focal adhesion kinase 1	Homo sapiens	IC50	=	420	nM	10346965
NPT1659	Individual Protein	Tyrosine-protein kinase receptor UFO	Homo sapiens	IC50	=	160	nM	10346965
NPT1657	Individual Protein	Serine/threonine-protein kinase NEK6	Homo sapiens	IC50	=	520	nM	4020828
NPT1478	Individual Protein	Vascular endothelial growth factor receptor 2	Homo sapiens	IC50	=	320	nM	20329739
NPT692	Individual Protein	Histone deacetylase 6	Homo sapiens	IC50	=	4600	nM	PubChem BioAssay data set
NPT5648	Individual Protein	Histone deacetylase 11	Homo sapiens	IC50	=	11700	nM	PubChem BioAssay data set
NPT5649	Individual Protein	Histone deacetylase 10	Homo sapiens	IC50	=	8400	nM	PubChem BioAssay data set
NPT1433	Individual Protein	Serine/threonine-protein kinase Aurora-B	Homo sapiens	IC50	=	2510	nM	PubChem BioAssay data set
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	IC50	=	8600	nM	10395505
NPT664	Protein Family	Histone deacetylase	Homo sapiens	IC50	=	9800	nM	17309301
NPT2	Others	Unspecified		GI	=	32	%	18163584
NPT2	Others	Unspecified		Ratio IC50	=	3		10.1021/np960649a
NPT80	Cell Line	Raji	Homo sapiens	GI	=	50	%	10.1021/np960649a
NPT80	Cell Line	Raji	Homo sapiens	GI	=	30	%	10.1021/np960649a
NPT491	Individual Protein	Dual specificity mitogen-activated protein kinase kinase 1	Homo sapiens	IC50	>	30000	nM	21105684
NPT1660	Individual Protein	NUAK family SNF1-like kinase 1	Homo sapiens	IC50	=	2510	nM	19828313
NPT1661	Individual Protein	ALK tyrosine kinase receptor	Homo sapiens	IC50	=	180	nM	20000576
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	IC50	=	3180	nM	8984161
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	IC50	=	3100	nM	9157193

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 NPC471688 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	360
0.1-0.2	1548
0.2-0.3	3057
0.3-0.4	6829
0.4-0.5	6035
0.5-0.6	3439
0.6-0.7	4289
0.7-0.8	3968
0.8-0.85	1153
0.85-0.9	210
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9053	High Similarity	NPC108202
0.8869	High Similarity	NPC477502
0.8837	High Similarity	NPC168584
0.8837	High Similarity	NPC469600
0.883	High Similarity	NPC294629
0.8817	High Similarity	NPC52382
0.8817	High Similarity	NPC270578
0.8786	High Similarity	NPC212290
0.8757	High Similarity	NPC226304
0.8757	High Similarity	NPC325555
0.8757	High Similarity	NPC265530
0.8757	High Similarity	NPC92565
0.8757	High Similarity	NPC160156
0.8743	High Similarity	NPC148710
0.8721	High Similarity	NPC469601
0.8713	High Similarity	NPC256760
0.8712	High Similarity	NPC477962
0.8712	High Similarity	NPC477960
0.8712	High Similarity	NPC477961
0.8706	High Similarity	NPC219904
0.8706	High Similarity	NPC223747
0.8706	High Similarity	NPC203050
0.8706	High Similarity	NPC210042
0.8706	High Similarity	NPC225434
0.8706	High Similarity	NPC95855
0.8706	High Similarity	NPC120099
0.8706	High Similarity	NPC229687
0.8706	High Similarity	NPC183036
0.8698	High Similarity	NPC113968
0.8698	High Similarity	NPC135599
0.8698	High Similarity	NPC277174
0.8698	High Similarity	NPC73855
0.8698	High Similarity	NPC236934
0.8698	High Similarity	NPC328940
0.8698	High Similarity	NPC329119
0.8698	High Similarity	NPC477517
0.8698	High Similarity	NPC5778
0.8671	High Similarity	NPC472380
0.8671	High Similarity	NPC472384
0.8671	High Similarity	NPC472382
0.8671	High Similarity	NPC268533
0.8663	High Similarity	NPC42773
0.8663	High Similarity	NPC45522
0.8663	High Similarity	NPC169977
0.8663	High Similarity	NPC101026
0.8663	High Similarity	NPC4390
0.8663	High Similarity	NPC21666
0.8663	High Similarity	NPC24043
0.8663	High Similarity	NPC208668
0.8655	High Similarity	NPC21190
0.8655	High Similarity	NPC206123
0.8655	High Similarity	NPC474434
0.8655	High Similarity	NPC78734
0.8655	High Similarity	NPC183357
0.8655	High Similarity	NPC150767
0.8655	High Similarity	NPC95866
0.8655	High Similarity	NPC22195
0.8647	High Similarity	NPC223424
0.8647	High Similarity	NPC93099
0.8647	High Similarity	NPC127546
0.8647	High Similarity	NPC317489
0.8647	High Similarity	NPC45400
0.8647	High Similarity	NPC52550
0.8647	High Similarity	NPC84362
0.8647	High Similarity	NPC173637
0.8639	High Similarity	NPC62261
0.8639	High Similarity	NPC55786
0.8639	High Similarity	NPC327652
0.8639	High Similarity	NPC19388
0.8639	High Similarity	NPC240431
0.8613	High Similarity	NPC146803
0.8613	High Similarity	NPC476472
0.8613	High Similarity	NPC245975
0.8613	High Similarity	NPC294815
0.8613	High Similarity	NPC16194
0.8613	High Similarity	NPC473327
0.8613	High Similarity	NPC220173
0.8613	High Similarity	NPC19108
0.8605	High Similarity	NPC471725
0.8605	High Similarity	NPC33054
0.8605	High Similarity	NPC190003
0.8605	High Similarity	NPC155877
0.8605	High Similarity	NPC134532
0.8605	High Similarity	NPC476772
0.8605	High Similarity	NPC175107
0.8605	High Similarity	NPC203259
0.8605	High Similarity	NPC117260
0.8605	High Similarity	NPC476405
0.8605	High Similarity	NPC471748
0.8605	High Similarity	NPC153755
0.8605	High Similarity	NPC176740
0.8605	High Similarity	NPC260263
0.8605	High Similarity	NPC60735
0.8605	High Similarity	NPC26230
0.8596	High Similarity	NPC170675
0.8596	High Similarity	NPC112755
0.8596	High Similarity	NPC471457
0.8596	High Similarity	NPC138927
0.8596	High Similarity	NPC227508
0.8596	High Similarity	NPC472381
0.8596	High Similarity	NPC472383
0.8588	High Similarity	NPC276222
0.8588	High Similarity	NPC308404
0.8588	High Similarity	NPC145038
0.8588	High Similarity	NPC179950
0.8588	High Similarity	NPC274618
0.8588	High Similarity	NPC118284
0.8588	High Similarity	NPC197285
0.8588	High Similarity	NPC281131
0.8588	High Similarity	NPC88789
0.8588	High Similarity	NPC56077
0.8588	High Similarity	NPC253662
0.8588	High Similarity	NPC21100
0.858	High Similarity	NPC222936
0.858	High Similarity	NPC284960
0.858	High Similarity	NPC317781
0.858	High Similarity	NPC29830
0.8571	High Similarity	NPC126784
0.8571	High Similarity	NPC241423
0.8571	High Similarity	NPC473682
0.8571	High Similarity	NPC173137
0.8571	High Similarity	NPC473571
0.8571	High Similarity	NPC470443
0.8571	High Similarity	NPC470444
0.8571	High Similarity	NPC110941
0.8563	High Similarity	NPC198324
0.8563	High Similarity	NPC65563
0.8563	High Similarity	NPC156635
0.8563	High Similarity	NPC472385
0.8563	High Similarity	NPC470949
0.8563	High Similarity	NPC8573
0.8563	High Similarity	NPC255799
0.8563	High Similarity	NPC169733
0.8555	High Similarity	NPC277510
0.8555	High Similarity	NPC239549
0.8555	High Similarity	NPC51774
0.8555	High Similarity	NPC236191
0.8555	High Similarity	NPC25724
0.8547	High Similarity	NPC218488
0.8547	High Similarity	NPC155763
0.8547	High Similarity	NPC156869
0.8547	High Similarity	NPC471416
0.8547	High Similarity	NPC51326
0.8547	High Similarity	NPC259896
0.8547	High Similarity	NPC244776
0.8547	High Similarity	NPC105095
0.8547	High Similarity	NPC29958
0.8547	High Similarity	NPC282987
0.8547	High Similarity	NPC136042
0.8547	High Similarity	NPC116864
0.8547	High Similarity	NPC44328
0.8547	High Similarity	NPC67105
0.8547	High Similarity	NPC67326
0.8547	High Similarity	NPC34287
0.8547	High Similarity	NPC44558
0.8547	High Similarity	NPC255157
0.8547	High Similarity	NPC20505
0.8547	High Similarity	NPC72249
0.8547	High Similarity	NPC285197
0.8547	High Similarity	NPC254855
0.8547	High Similarity	NPC235260
0.8547	High Similarity	NPC231194
0.8547	High Similarity	NPC245014
0.8547	High Similarity	NPC177731
0.8547	High Similarity	NPC224462
0.8547	High Similarity	NPC79056
0.8547	High Similarity	NPC84265
0.8538	High Similarity	NPC117854
0.8538	High Similarity	NPC229729
0.8538	High Similarity	NPC275454
0.8538	High Similarity	NPC6588
0.8538	High Similarity	NPC298847
0.8538	High Similarity	NPC477154
0.8538	High Similarity	NPC474024
0.8529	High Similarity	NPC165720
0.8529	High Similarity	NPC22832
0.8529	High Similarity	NPC293319
0.8529	High Similarity	NPC277205
0.8529	High Similarity	NPC475888
0.8529	High Similarity	NPC311830
0.8529	High Similarity	NPC470773
0.8523	High Similarity	NPC473073
0.8523	High Similarity	NPC170203
0.8523	High Similarity	NPC315221
0.8523	High Similarity	NPC473071
0.8521	High Similarity	NPC211107
0.8521	High Similarity	NPC473043
0.8521	High Similarity	NPC300537
0.8521	High Similarity	NPC474763
0.8521	High Similarity	NPC259834
0.8521	High Similarity	NPC127782
0.8514	High Similarity	NPC89052
0.8514	High Similarity	NPC67302
0.8514	High Similarity	NPC173837
0.8514	High Similarity	NPC251417
0.8512	High Similarity	NPC36217
0.8512	High Similarity	NPC470326
0.8506	High Similarity	NPC474345
0.8506	High Similarity	NPC477848
0.8506	High Similarity	NPC43211

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471688 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	371
0.1-0.2	1126
0.2-0.3	2253
0.3-0.4	2705
0.4-0.5	1635
0.5-0.6	718
0.6-0.7	233
0.7-0.8	103
0.8-0.85	12
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8605	High Similarity	NPD6797	Phase 2
0.8555	High Similarity	NPD7251	Discontinued
0.8547	High Similarity	NPD7074	Phase 3
0.8506	High Similarity	NPD7808	Phase 3
0.8506	High Similarity	NPD4338	Clinical (unspecified phase)
0.8488	Intermediate Similarity	NPD7054	Approved
0.8439	Intermediate Similarity	NPD7472	Approved
0.8382	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8324	Intermediate Similarity	NPD3818	Discontinued
0.8314	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD6166	Phase 2
0.8314	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD1934	Approved
0.8214	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD3882	Suspended
0.8	Intermediate Similarity	NPD1465	Phase 2
0.7965	Intermediate Similarity	NPD7075	Discontinued
0.7953	Intermediate Similarity	NPD3817	Phase 2
0.7933	Intermediate Similarity	NPD6559	Discontinued
0.7931	Intermediate Similarity	NPD6959	Discontinued
0.7907	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD2801	Approved
0.7874	Intermediate Similarity	NPD5494	Approved
0.7838	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD1512	Approved
0.7791	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD6232	Discontinued
0.7778	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD7473	Discontinued
0.7746	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD6801	Discontinued
0.7727	Intermediate Similarity	NPD1247	Approved
0.7719	Intermediate Similarity	NPD4380	Phase 2
0.7709	Intermediate Similarity	NPD7228	Approved
0.7688	Intermediate Similarity	NPD7819	Suspended
0.7679	Intermediate Similarity	NPD1511	Approved
0.7667	Intermediate Similarity	NPD5844	Phase 1
0.7633	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD6234	Discontinued
0.7611	Intermediate Similarity	NPD3751	Discontinued
0.7572	Intermediate Similarity	NPD7411	Suspended
0.7554	Intermediate Similarity	NPD8312	Approved
0.7554	Intermediate Similarity	NPD8313	Approved
0.7542	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.754	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD2533	Approved
0.7529	Intermediate Similarity	NPD2534	Approved
0.7529	Intermediate Similarity	NPD2532	Approved
0.7514	Intermediate Similarity	NPD919	Approved
0.7486	Intermediate Similarity	NPD3787	Discontinued
0.7473	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7461	Intermediate Similarity	NPD6781	Approved
0.7461	Intermediate Similarity	NPD6777	Approved
0.7461	Intermediate Similarity	NPD6776	Approved
0.7461	Intermediate Similarity	NPD6779	Approved
0.7461	Intermediate Similarity	NPD6780	Approved
0.7461	Intermediate Similarity	NPD6778	Approved
0.7461	Intermediate Similarity	NPD6782	Approved
0.7443	Intermediate Similarity	NPD5402	Approved
0.744	Intermediate Similarity	NPD2800	Approved
0.7436	Intermediate Similarity	NPD7435	Discontinued
0.7429	Intermediate Similarity	NPD37	Approved
0.7425	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD8151	Discontinued
0.7403	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD4966	Approved
0.7401	Intermediate Similarity	NPD4965	Approved
0.7401	Intermediate Similarity	NPD4967	Phase 2
0.7381	Intermediate Similarity	NPD1549	Phase 2
0.7368	Intermediate Similarity	NPD6799	Approved
0.7347	Intermediate Similarity	NPD7698	Approved
0.7347	Intermediate Similarity	NPD7697	Approved
0.7347	Intermediate Similarity	NPD7696	Phase 3
0.7333	Intermediate Similarity	NPD7199	Phase 2
0.7326	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD6599	Discontinued
0.7292	Intermediate Similarity	NPD6535	Approved
0.7292	Intermediate Similarity	NPD6534	Approved
0.7286	Intermediate Similarity	NPD7701	Phase 2
0.7282	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD7699	Phase 2
0.7268	Intermediate Similarity	NPD7700	Phase 2
0.7258	Intermediate Similarity	NPD7240	Approved
0.7257	Intermediate Similarity	NPD3226	Approved
0.7241	Intermediate Similarity	NPD5403	Approved
0.7235	Intermediate Similarity	NPD6674	Discontinued
0.7225	Intermediate Similarity	NPD5401	Approved
0.7222	Intermediate Similarity	NPD7870	Phase 2
0.7222	Intermediate Similarity	NPD7871	Phase 2
0.7214	Intermediate Similarity	NPD7874	Approved
0.7214	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD6651	Approved
0.7178	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7783	Phase 2
0.7176	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD3749	Approved
0.7166	Intermediate Similarity	NPD7685	Pre-registration
0.7158	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7136	Intermediate Similarity	NPD8319	Approved
0.7136	Intermediate Similarity	NPD8320	Phase 1
0.7127	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD5710	Approved
0.7104	Intermediate Similarity	NPD5711	Approved
0.7102	Intermediate Similarity	NPD1653	Approved
0.7101	Intermediate Similarity	NPD1510	Phase 2
0.7094	Intermediate Similarity	NPD7801	Approved
0.7093	Intermediate Similarity	NPD3750	Approved
0.7068	Intermediate Similarity	NPD8434	Phase 2
0.7059	Intermediate Similarity	NPD2796	Approved
0.7048	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD920	Approved
0.7035	Intermediate Similarity	NPD6823	Phase 2
0.7018	Intermediate Similarity	NPD2346	Discontinued
0.7017	Intermediate Similarity	NPD7768	Phase 2
0.7	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8455	Phase 2
0.698	Remote Similarity	NPD7584	Approved
0.6979	Remote Similarity	NPD8150	Discontinued
0.697	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD943	Approved
0.6964	Remote Similarity	NPD1613	Approved
0.6964	Remote Similarity	NPD1240	Approved
0.6964	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD230	Phase 1
0.6901	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD6213	Phase 3
0.6888	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD6212	Phase 3
0.6882	Remote Similarity	NPD1607	Approved
0.6875	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7390	Discontinued
0.6872	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6869	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.686	Remote Similarity	NPD1551	Phase 2
0.6857	Remote Similarity	NPD6190	Approved
0.6847	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7680	Approved
0.6826	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD1933	Approved
0.6821	Remote Similarity	NPD7266	Discontinued
0.6802	Remote Similarity	NPD3748	Approved
0.68	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD7907	Approved
0.6763	Remote Similarity	NPD2935	Discontinued
0.6755	Remote Similarity	NPD2403	Approved
0.6754	Remote Similarity	NPD5953	Discontinued
0.6737	Remote Similarity	NPD7286	Phase 2
0.6725	Remote Similarity	NPD447	Suspended
0.6723	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD4628	Phase 3
0.6701	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3027	Phase 3
0.6685	Remote Similarity	NPD7458	Discontinued
0.6667	Remote Similarity	NPD4060	Phase 1
0.6667	Remote Similarity	NPD6099	Approved
0.6667	Remote Similarity	NPD9494	Approved
0.6667	Remote Similarity	NPD6100	Approved
0.665	Remote Similarity	NPD2493	Approved
0.665	Remote Similarity	NPD2494	Approved
0.6648	Remote Similarity	NPD1243	Approved
0.6647	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD2313	Discontinued
0.6636	Remote Similarity	NPD8366	Approved
0.6629	Remote Similarity	NPD1471	Phase 3
0.662	Remote Similarity	NPD4111	Phase 1
0.662	Remote Similarity	NPD4665	Approved
0.6618	Remote Similarity	NPD5005	Approved
0.6618	Remote Similarity	NPD7585	Approved
0.6618	Remote Similarity	NPD5006	Approved
0.6609	Remote Similarity	NPD2799	Discontinued
0.66	Remote Similarity	NPD4360	Phase 2
0.66	Remote Similarity	NPD4363	Phase 3
0.6598	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD7930	Approved
0.657	Remote Similarity	NPD7583	Approved
0.6569	Remote Similarity	NPD3450	Approved
0.6569	Remote Similarity	NPD3452	Approved
0.6561	Remote Similarity	NPD7229	Phase 3
0.656	Remote Similarity	NPD8469	Approved
0.6553	Remote Similarity	NPD4583	Approved
0.6553	Remote Similarity	NPD4582	Approved
0.6552	Remote Similarity	NPD8285	Discontinued
0.655	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.655	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD2344	Approved
0.6532	Remote Similarity	NPD5124	Phase 1
0.6532	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6517	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD6841	Approved
0.6515	Remote Similarity	NPD6843	Phase 3
0.6515	Remote Similarity	NPD6842	Approved
0.6514	Remote Similarity	NPD8491	Approved

Structure

NPC471688 OpenBabel07101718202D 27 30 0 0 1 0 0 0 0 0999 V2000 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 0.3074 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.6898 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 -1.4311 -1.0243 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 -1.3735 -1.7930 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 -2.7625 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -1.8928 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 1 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 2 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -3.6634 -0.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 -3.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 -3.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -2.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 17 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 8 1 1 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 7 1 1 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73891099
ChEMBL	CHEMBL3104851
ZINC

Physicochemical Properties

Molecular Weight:	374.06
ALogP:	-1.8068
MLogP:	2.45
XLogP:	-0.496
# Rotatable Bonds:	8
Polar Surface Area:	153.75
# H-Bond Aceptor:	3
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	27

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