NPASS Natural Product

Natural Product: NPC474990

Natural Product ID:	NPC474990
Common Name:	Saucerneol G
IUPAC Name:	1-(1,3-benzodioxol-5-yl)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
Synonyms:	saucerneol G
Molecular Formula:	C20H20O6
Standard InCHIKey:	NZZRRNMWPWPQPA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H20O6/c1-11(5-14-7-18-19(8-15(14)21)26-10-25-18)12(2)20(22)13-3-4-16-17(6-13)24-9-23-16/h3-4,6-8,11-12,21H,5,9-10H2,1-2H3
Canonical SMILES:	CC(C(C(=O)c1ccc2c(c1)OCO2)C)Cc1cc2OCOc2cc1O
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
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	roots			PMID[18841903]
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	Aerial parts			PMID[24387347]

Biological Activity

Activity Type	# Activity
IC50	5
Others	3

Activity Type	# Activity
Cell Line	3
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	94.1	%	16499318
NPT2	Others	Unspecified		Inhibition	=	90.9	%	Open TG-GATES in vivo data: Hematology
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	62000	nM	4851320
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	55000	nM	23145909
NPT2	Others	Unspecified		Inhibition	=	3.9	%	19685913
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	64000	nM	18198838
NPT2	Others	Unspecified		IC50	=	25900	nM	18500841
NPT2	Others	Unspecified		IC50	=	34600	nM	18500841

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 NPC474990 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	291
0.1-0.2	1183
0.2-0.3	2239
0.3-0.4	5580
0.4-0.5	7614
0.5-0.6	2494
0.6-0.7	3774
0.7-0.8	5628
0.8-0.85	1772
0.85-0.9	295
0.9-0.95	19
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.929	High Similarity	NPC215375
0.929	High Similarity	NPC62518
0.9226	High Similarity	NPC167595
0.9211	High Similarity	NPC234152
0.9177	High Similarity	NPC475865
0.9172	High Similarity	NPC260640
0.9172	High Similarity	NPC295009
0.9114	High Similarity	NPC469575
0.9108	High Similarity	NPC474770
0.9108	High Similarity	NPC225624
0.9108	High Similarity	NPC285973
0.9073	High Similarity	NPC165389
0.9068	High Similarity	NPC211309
0.9057	High Similarity	NPC110257
0.9032	High Similarity	NPC478213
0.9026	High Similarity	NPC220577
0.902	High Similarity	NPC177830
0.9013	High Similarity	NPC119660
0.9013	High Similarity	NPC93034
0.8994	High Similarity	NPC76687
0.8968	High Similarity	NPC104728
0.8968	High Similarity	NPC153008
0.8968	High Similarity	NPC35544
0.8968	High Similarity	NPC148497
0.8963	High Similarity	NPC290304
0.8963	High Similarity	NPC236327
0.8957	High Similarity	NPC475825
0.8957	High Similarity	NPC223375
0.8947	High Similarity	NPC88345
0.894	High Similarity	NPC207732
0.8931	High Similarity	NPC162668
0.8926	High Similarity	NPC28398
0.891	High Similarity	NPC57211
0.8903	High Similarity	NPC279061
0.8903	High Similarity	NPC104353
0.8903	High Similarity	NPC151425
0.8903	High Similarity	NPC262623
0.8896	High Similarity	NPC102003
0.8896	High Similarity	NPC92722
0.8882	High Similarity	NPC224687
0.8882	High Similarity	NPC296575
0.8874	High Similarity	NPC46880
0.8861	High Similarity	NPC258644
0.8861	High Similarity	NPC181960
0.8854	High Similarity	NPC478238
0.8846	High Similarity	NPC52623
0.8841	High Similarity	NPC178737
0.8839	High Similarity	NPC156953
0.8839	High Similarity	NPC474975
0.8839	High Similarity	NPC239363
0.8831	High Similarity	NPC287395
0.8831	High Similarity	NPC183655
0.8831	High Similarity	NPC15329
0.8831	High Similarity	NPC131451
0.882	High Similarity	NPC470178
0.8812	High Similarity	NPC94155
0.8808	High Similarity	NPC312256
0.8795	High Similarity	NPC196771
0.8792	High Similarity	NPC9068
0.879	High Similarity	NPC25127
0.879	High Similarity	NPC244371
0.879	High Similarity	NPC124714
0.8782	High Similarity	NPC272566
0.8782	High Similarity	NPC288316
0.8773	High Similarity	NPC76482
0.8765	High Similarity	NPC475738
0.8765	High Similarity	NPC187923
0.8758	High Similarity	NPC87295
0.8758	High Similarity	NPC157133
0.8758	High Similarity	NPC312056
0.8758	High Similarity	NPC469512
0.8758	High Similarity	NPC84515
0.8758	High Similarity	NPC478199
0.875	High Similarity	NPC269906
0.875	High Similarity	NPC119663
0.8742	High Similarity	NPC220462
0.8742	High Similarity	NPC110419
0.8734	High Similarity	NPC255807
0.8734	High Similarity	NPC18954
0.8734	High Similarity	NPC31018
0.8734	High Similarity	NPC472909
0.8727	High Similarity	NPC469506
0.8726	High Similarity	NPC100263
0.8726	High Similarity	NPC121522
0.8726	High Similarity	NPC269451
0.8726	High Similarity	NPC292460
0.8726	High Similarity	NPC35763
0.8726	High Similarity	NPC131266
0.8726	High Similarity	NPC100971
0.8726	High Similarity	NPC181209
0.8726	High Similarity	NPC245382
0.8726	High Similarity	NPC291802
0.8726	High Similarity	NPC216769
0.8726	High Similarity	NPC209487
0.8718	High Similarity	NPC472279
0.8718	High Similarity	NPC62354
0.8718	High Similarity	NPC32079
0.8718	High Similarity	NPC477700
0.8712	High Similarity	NPC113093
0.871	High Similarity	NPC474903
0.871	High Similarity	NPC145569
0.871	High Similarity	NPC216223
0.8704	High Similarity	NPC469475
0.8704	High Similarity	NPC469518
0.8696	High Similarity	NPC188486
0.8693	High Similarity	NPC474158
0.8693	High Similarity	NPC105213
0.8688	High Similarity	NPC195832
0.8688	High Similarity	NPC325122
0.8684	High Similarity	NPC474808
0.8683	High Similarity	NPC156635
0.8679	High Similarity	NPC45131
0.8679	High Similarity	NPC470762
0.8679	High Similarity	NPC474167
0.8671	High Similarity	NPC280937
0.8671	High Similarity	NPC472915
0.8671	High Similarity	NPC471981
0.8671	High Similarity	NPC250557
0.8671	High Similarity	NPC287504
0.8667	High Similarity	NPC212748
0.8667	High Similarity	NPC105511
0.8667	High Similarity	NPC44558
0.8662	High Similarity	NPC208043
0.8662	High Similarity	NPC226973
0.8662	High Similarity	NPC308451
0.8662	High Similarity	NPC149614
0.8662	High Similarity	NPC45291
0.8662	High Similarity	NPC19980
0.8662	High Similarity	NPC117579
0.8659	High Similarity	NPC42892
0.8658	High Similarity	NPC197166
0.8645	High Similarity	NPC304821
0.8642	High Similarity	NPC125991
0.8642	High Similarity	NPC61141
0.8636	High Similarity	NPC472560
0.8634	High Similarity	NPC239818
0.8634	High Similarity	NPC131557
0.8634	High Similarity	NPC218471
0.8625	High Similarity	NPC245758
0.8625	High Similarity	NPC472913
0.8625	High Similarity	NPC96167
0.8625	High Similarity	NPC299520
0.8625	High Similarity	NPC469584
0.8625	High Similarity	NPC222814
0.8625	High Similarity	NPC472914
0.8625	High Similarity	NPC472911
0.8625	High Similarity	NPC476981
0.8625	High Similarity	NPC472910
0.8625	High Similarity	NPC129684
0.8618	High Similarity	NPC58229
0.8616	High Similarity	NPC130589
0.8616	High Similarity	NPC188962
0.8616	High Similarity	NPC39184
0.8616	High Similarity	NPC202249
0.8616	High Similarity	NPC134287
0.8616	High Similarity	NPC20830
0.8616	High Similarity	NPC42871
0.8616	High Similarity	NPC256612
0.8616	High Similarity	NPC37392
0.8614	High Similarity	NPC48773
0.8614	High Similarity	NPC205076
0.8614	High Similarity	NPC307518
0.8614	High Similarity	NPC157522
0.8609	High Similarity	NPC284464
0.8608	High Similarity	NPC68882
0.8608	High Similarity	NPC308555
0.8606	High Similarity	NPC472381
0.8606	High Similarity	NPC471287
0.8606	High Similarity	NPC472383
0.8599	High Similarity	NPC179183
0.8599	High Similarity	NPC306821
0.8599	High Similarity	NPC10467
0.8598	High Similarity	NPC474042
0.8598	High Similarity	NPC174734
0.8598	High Similarity	NPC128293
0.859	High Similarity	NPC477695
0.859	High Similarity	NPC174512
0.859	High Similarity	NPC668
0.859	High Similarity	NPC293757
0.859	High Similarity	NPC474965
0.8589	High Similarity	NPC273959
0.8589	High Similarity	NPC91288
0.8589	High Similarity	NPC133065
0.8589	High Similarity	NPC471286
0.8581	High Similarity	NPC216314
0.8581	High Similarity	NPC120924
0.8581	High Similarity	NPC195919
0.8581	High Similarity	NPC12377
0.8571	High Similarity	NPC125713
0.8571	High Similarity	NPC142165
0.8571	High Similarity	NPC238405
0.8571	High Similarity	NPC16935
0.8571	High Similarity	NPC104459
0.8571	High Similarity	NPC196879
0.8571	High Similarity	NPC257914
0.8571	High Similarity	NPC327052
0.8571	High Similarity	NPC472565
0.8562	High Similarity	NPC474288
0.8562	High Similarity	NPC472916
0.8562	High Similarity	NPC261090

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474990 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	852
0.2-0.3	1534
0.3-0.4	2633
0.4-0.5	2022
0.5-0.6	1150
0.6-0.7	489
0.7-0.8	144
0.8-0.85	24
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8659	High Similarity	NPD3818	Discontinued
0.8645	High Similarity	NPD6980	Clinical (unspecified phase)
0.8553	High Similarity	NPD2801	Approved
0.8447	Intermediate Similarity	NPD3882	Suspended
0.8405	Intermediate Similarity	NPD5494	Approved
0.8344	Intermediate Similarity	NPD6234	Discontinued
0.8333	Intermediate Similarity	NPD4966	Approved
0.8333	Intermediate Similarity	NPD4967	Phase 2
0.8333	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD4965	Approved
0.8263	Intermediate Similarity	NPD7473	Discontinued
0.8261	Intermediate Similarity	NPD37	Approved
0.8261	Intermediate Similarity	NPD1934	Approved
0.8225	Intermediate Similarity	NPD7074	Phase 3
0.8193	Intermediate Similarity	NPD6232	Discontinued
0.8187	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD7054	Approved
0.8133	Intermediate Similarity	NPD7199	Phase 2
0.8118	Intermediate Similarity	NPD7472	Approved
0.811	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8059	Intermediate Similarity	NPD5844	Phase 1
0.8046	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD1240	Approved
0.8	Intermediate Similarity	NPD7228	Approved
0.7987	Intermediate Similarity	NPD1511	Approved
0.7977	Intermediate Similarity	NPD7808	Phase 3
0.7965	Intermediate Similarity	NPD6797	Phase 2
0.7939	Intermediate Similarity	NPD3817	Phase 2
0.7935	Intermediate Similarity	NPD1510	Phase 2
0.7922	Intermediate Similarity	NPD1607	Approved
0.7919	Intermediate Similarity	NPD7251	Discontinued
0.7888	Intermediate Similarity	NPD1512	Approved
0.7885	Intermediate Similarity	NPD2935	Discontinued
0.7882	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD6166	Phase 2
0.7882	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD1465	Phase 2
0.7826	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD3926	Phase 2
0.7816	Intermediate Similarity	NPD6559	Discontinued
0.7811	Intermediate Similarity	NPD1247	Approved
0.7805	Intermediate Similarity	NPD4380	Phase 2
0.7792	Intermediate Similarity	NPD943	Approved
0.7785	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD230	Phase 1
0.7716	Intermediate Similarity	NPD2534	Approved
0.7716	Intermediate Similarity	NPD2532	Approved
0.7716	Intermediate Similarity	NPD2533	Approved
0.7714	Intermediate Similarity	NPD7685	Pre-registration
0.7688	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD3750	Approved
0.7673	Intermediate Similarity	NPD1549	Phase 2
0.7665	Intermediate Similarity	NPD7819	Suspended
0.7657	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD6799	Approved
0.7644	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD7458	Discontinued
0.7633	Intermediate Similarity	NPD7075	Discontinued
0.7614	Intermediate Similarity	NPD7240	Approved
0.7611	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD3027	Phase 3
0.759	Intermediate Similarity	NPD6599	Discontinued
0.7588	Intermediate Similarity	NPD919	Approved
0.7576	Intermediate Similarity	NPD1653	Approved
0.756	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD2796	Approved
0.7529	Intermediate Similarity	NPD3749	Approved
0.7527	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2800	Approved
0.7515	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD5402	Approved
0.7514	Intermediate Similarity	NPD5242	Approved
0.75	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7028	Phase 2
0.7469	Intermediate Similarity	NPD4628	Phase 3
0.7468	Intermediate Similarity	NPD9494	Approved
0.744	Intermediate Similarity	NPD7411	Suspended
0.7436	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD447	Suspended
0.7403	Intermediate Similarity	NPD2798	Approved
0.7396	Intermediate Similarity	NPD6801	Discontinued
0.7391	Intermediate Similarity	NPD2344	Approved
0.7386	Intermediate Similarity	NPD3751	Discontinued
0.7375	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD3748	Approved
0.7333	Intermediate Similarity	NPD4357	Discontinued
0.7329	Intermediate Similarity	NPD6099	Approved
0.7329	Intermediate Similarity	NPD6100	Approved
0.7317	Intermediate Similarity	NPD6190	Approved
0.731	Intermediate Similarity	NPD5353	Approved
0.7308	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD920	Approved
0.7299	Intermediate Similarity	NPD6959	Discontinued
0.7296	Intermediate Similarity	NPD1933	Approved
0.7273	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2799	Discontinued
0.7267	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7768	Phase 2
0.7257	Intermediate Similarity	NPD3787	Discontinued
0.7256	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD9269	Phase 2
0.725	Intermediate Similarity	NPD6651	Approved
0.7249	Intermediate Similarity	NPD6776	Approved
0.7249	Intermediate Similarity	NPD6777	Approved
0.7249	Intermediate Similarity	NPD6782	Approved
0.7249	Intermediate Similarity	NPD6780	Approved
0.7249	Intermediate Similarity	NPD6778	Approved
0.7249	Intermediate Similarity	NPD6781	Approved
0.7249	Intermediate Similarity	NPD6779	Approved
0.7244	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6386	Approved
0.7235	Intermediate Similarity	NPD6385	Approved
0.7233	Intermediate Similarity	NPD1613	Approved
0.7233	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1551	Phase 2
0.7219	Intermediate Similarity	NPD9268	Approved
0.7215	Intermediate Similarity	NPD3764	Approved
0.7212	Intermediate Similarity	NPD2309	Approved
0.72	Intermediate Similarity	NPD5536	Phase 2
0.7196	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD1243	Approved
0.719	Intermediate Similarity	NPD3705	Approved
0.7186	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD5006	Approved
0.7173	Intermediate Similarity	NPD5005	Approved
0.7159	Intermediate Similarity	NPD7229	Phase 3
0.7159	Intermediate Similarity	NPD5710	Approved
0.7159	Intermediate Similarity	NPD5711	Approved
0.7143	Intermediate Similarity	NPD1608	Approved
0.7143	Intermediate Similarity	NPD3972	Approved
0.7143	Intermediate Similarity	NPD8313	Approved
0.7143	Intermediate Similarity	NPD8312	Approved
0.7135	Intermediate Similarity	NPD7680	Approved
0.7135	Intermediate Similarity	NPD7698	Approved
0.7135	Intermediate Similarity	NPD7696	Phase 3
0.7135	Intermediate Similarity	NPD7435	Discontinued
0.7135	Intermediate Similarity	NPD7697	Approved
0.7134	Intermediate Similarity	NPD3018	Phase 2
0.712	Intermediate Similarity	NPD8434	Phase 2
0.7118	Intermediate Similarity	NPD3226	Approved
0.7107	Intermediate Similarity	NPD3268	Approved
0.7101	Intermediate Similarity	NPD5403	Approved
0.7098	Intermediate Similarity	NPD7871	Phase 2
0.7098	Intermediate Similarity	NPD7870	Phase 2
0.7089	Intermediate Similarity	NPD4908	Phase 1
0.7088	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7266	Discontinued
0.7072	Intermediate Similarity	NPD5953	Discontinued
0.7068	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7286	Phase 2
0.7053	Intermediate Similarity	NPD4420	Approved
0.7051	Intermediate Similarity	NPD1876	Approved
0.7047	Intermediate Similarity	NPD5283	Phase 1
0.7041	Intermediate Similarity	NPD8151	Discontinued
0.7025	Intermediate Similarity	NPD2861	Phase 2
0.7024	Intermediate Similarity	NPD7390	Discontinued
0.7011	Intermediate Similarity	NPD5977	Approved
0.7011	Intermediate Similarity	NPD5978	Approved
0.7006	Intermediate Similarity	NPD2797	Approved
0.7	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7549	Discontinued
0.6995	Remote Similarity	NPD6823	Phase 2
0.699	Remote Similarity	NPD7701	Phase 2
0.6988	Remote Similarity	NPD2654	Approved
0.6987	Remote Similarity	NPD2983	Phase 2
0.6987	Remote Similarity	NPD2982	Phase 2
0.6984	Remote Similarity	NPD6535	Approved
0.6984	Remote Similarity	NPD6534	Approved
0.6983	Remote Similarity	NPD2403	Approved
0.6982	Remote Similarity	NPD5401	Approved
0.6975	Remote Similarity	NPD6355	Discontinued
0.697	Remote Similarity	NPD7801	Approved
0.697	Remote Similarity	NPD2346	Discontinued
0.6968	Remote Similarity	NPD1610	Phase 2
0.6948	Remote Similarity	NPD17	Approved
0.6946	Remote Similarity	NPD4110	Phase 3
0.6946	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD7003	Approved
0.6928	Remote Similarity	NPD9545	Approved
0.6923	Remote Similarity	NPD2981	Phase 2
0.6919	Remote Similarity	NPD7874	Approved
0.6919	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.691	Remote Similarity	NPD8127	Discontinued
0.6899	Remote Similarity	NPD1203	Approved
0.6894	Remote Similarity	NPD2313	Discontinued
0.6883	Remote Similarity	NPD1357	Approved
0.6875	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7700	Phase 2
0.6875	Remote Similarity	NPD7699	Phase 2

Structure

NPC474990 OpenBabel07101719512D 26 29 0 0 1 0 0 0 0 0999 V2000 -4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4181 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8303 -4.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8303 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 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 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 21 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 19 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25135943
ChEMBL	CHEMBL491245
ZINC

Physicochemical Properties

Molecular Weight:	356.13
ALogP:	-0.5801
MLogP:	3
XLogP:	3.035
# Rotatable Bonds:	8
Polar Surface Area:	74.22
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

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