NPASS Natural Product

Natural Product: NPC54098

Natural Product ID:	NPC54098
Common Name:	6'-Desmethylcandidusin B
IUPAC Name:	3-(3,4-dihydroxyphenyl)-4-methoxydibenzofuran-1,7,8-triol
Synonyms:
Molecular Formula:	C19H14O7
Standard InCHIKey:	WWDZIQMPRWVASF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H14O7/c1-25-18-9(8-2-3-11(20)12(21)4-8)5-15(24)17-10-6-13(22)14(23)7-16(10)26-19(17)18/h2-7,20-24H,1H3
Canonical SMILES:	COc1c(cc(c2c1oc1c2cc(c(c1)O)O)O)c1ccc(c(c1)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	Reference
NPO4553	Oxycorynia fascicularis	NA	NA	NA			UNPD*
NPO7400	Marsdenia cundurango	Species	Apocynaceae	Eukaryota			UNPD*
NPO11924	Sesuvium portulaca	Species	Aizoaceae	Eukaryota			UNPD*
NPO5580	Alstonia glaucescens	Species	Apocynaceae	Eukaryota			UNPD*
NPO9828	Penicillium chermesinum	Species	Aspergillaceae	Eukaryota			PMID[21510637]
NPO6825	Clethra barbinervis	Species	Clethraceae	Eukaryota			UNPD*
NPO1216	Aesculus indica	Species	Hippocastanaceae	Eukaryota			UNPD*
NPO4265	Trichocereus pachanoi	Species	Cactaceae	Eukaryota			UNPD*
NPO9828	Penicillium chermesinum	Species	Aspergillaceae	Eukaryota	isolated from the stem of the mangrove plant Kandelia candel	South China Sea in Guangdong Province, China	PMID[21510637]
NPO8113	Streptomyces murayamaensis	Species	Streptomycetaceae	Bacteria			UNPD*
NPO556	Hypericum attenuatum	Species	Hypericaceae	Eukaryota			UNPD*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	21510637
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	5200	nM	21510637

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 NPC54098 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	362
0.1-0.2	1434
0.2-0.3	2807
0.3-0.4	7268
0.4-0.5	5656
0.5-0.6	2688
0.6-0.7	3926
0.7-0.8	4458
0.8-0.85	1470
0.85-0.9	713
0.9-0.95	86
0.95-1	21

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC230619
0.9938	High Similarity	NPC216842
0.9938	High Similarity	NPC82217
0.9938	High Similarity	NPC476640
0.9877	High Similarity	NPC287243
0.9816	High Similarity	NPC49667
0.9816	High Similarity	NPC8127
0.9814	High Similarity	NPC476641
0.9812	High Similarity	NPC470704
0.9693	High Similarity	NPC65885
0.9636	High Similarity	NPC98546
0.9625	High Similarity	NPC1755
0.9625	High Similarity	NPC1706
0.9625	High Similarity	NPC39305
0.9625	High Similarity	NPC263092
0.9625	High Similarity	NPC59295
0.9565	High Similarity	NPC45449
0.9565	High Similarity	NPC36320
0.9563	High Similarity	NPC238995
0.9518	High Similarity	NPC297807
0.95	High Similarity	NPC188486
0.9441	High Similarity	NPC272722
0.9441	High Similarity	NPC312056
0.9441	High Similarity	NPC84515
0.9405	High Similarity	NPC47883
0.9394	High Similarity	NPC174700
0.9375	High Similarity	NPC16935
0.9375	High Similarity	NPC196879
0.9337	High Similarity	NPC473834
0.9329	High Similarity	NPC50394
0.9273	High Similarity	NPC247136
0.9273	High Similarity	NPC202470
0.9264	High Similarity	NPC133065
0.9255	High Similarity	NPC195832
0.925	High Similarity	NPC472461
0.925	High Similarity	NPC45131
0.924	High Similarity	NPC226725
0.9226	High Similarity	NPC471841
0.9222	High Similarity	NPC149846
0.9212	High Similarity	NPC247973
0.9207	High Similarity	NPC39306
0.9186	High Similarity	NPC248315
0.9181	High Similarity	NPC71260
0.9181	High Similarity	NPC154527
0.9152	High Similarity	NPC277480
0.9138	High Similarity	NPC60848
0.913	High Similarity	NPC266960
0.913	High Similarity	NPC245546
0.913	High Similarity	NPC43243
0.9123	High Similarity	NPC471842
0.9107	High Similarity	NPC310794
0.9107	High Similarity	NPC117450
0.9102	High Similarity	NPC28042
0.9091	High Similarity	NPC37183
0.9074	High Similarity	NPC203891
0.9074	High Similarity	NPC101830
0.9074	High Similarity	NPC287979
0.9074	High Similarity	NPC110070
0.9074	High Similarity	NPC163524
0.9074	High Similarity	NPC305663
0.9074	High Similarity	NPC176665
0.9068	High Similarity	NPC44079
0.9068	High Similarity	NPC26227
0.9068	High Similarity	NPC201451
0.9062	High Similarity	NPC125300
0.9062	High Similarity	NPC304954
0.9059	High Similarity	NPC23553
0.9059	High Similarity	NPC77179
0.9053	High Similarity	NPC227906
0.9048	High Similarity	NPC248593
0.9048	High Similarity	NPC28589
0.9024	High Similarity	NPC308992
0.9018	High Similarity	NPC18772
0.9018	High Similarity	NPC25495
0.9018	High Similarity	NPC19687
0.9018	High Similarity	NPC253634
0.9018	High Similarity	NPC261004
0.9018	High Similarity	NPC105242
0.9018	High Similarity	NPC288669
0.9018	High Similarity	NPC191459
0.9018	High Similarity	NPC55738
0.9018	High Similarity	NPC300943
0.9018	High Similarity	NPC176300
0.9018	High Similarity	NPC9609
0.9018	High Similarity	NPC130894
0.9018	High Similarity	NPC22472
0.9018	High Similarity	NPC115798
0.9018	High Similarity	NPC193842
0.9018	High Similarity	NPC143828
0.9018	High Similarity	NPC18607
0.9018	High Similarity	NPC7846
0.9018	High Similarity	NPC204854
0.9018	High Similarity	NPC4481
0.9018	High Similarity	NPC152166
0.9012	High Similarity	NPC49824
0.9012	High Similarity	NPC240508
0.9012	High Similarity	NPC247017
0.9012	High Similarity	NPC228209
0.9012	High Similarity	NPC265511
0.9012	High Similarity	NPC98661
0.9012	High Similarity	NPC292107
0.9006	High Similarity	NPC292214
0.9006	High Similarity	NPC271779
0.9006	High Similarity	NPC88645
0.9006	High Similarity	NPC206238
0.9006	High Similarity	NPC167091
0.9	High Similarity	NPC24258
0.8988	High Similarity	NPC131866
0.8982	High Similarity	NPC86477
0.8976	High Similarity	NPC29411
0.8976	High Similarity	NPC291110
0.8971	High Similarity	NPC295436
0.897	High Similarity	NPC294965
0.8963	High Similarity	NPC246478
0.8963	High Similarity	NPC263449
0.8957	High Similarity	NPC29841
0.8957	High Similarity	NPC224137
0.8957	High Similarity	NPC93376
0.8957	High Similarity	NPC210084
0.8957	High Similarity	NPC472438
0.8957	High Similarity	NPC189179
0.8957	High Similarity	NPC235215
0.8957	High Similarity	NPC99597
0.8957	High Similarity	NPC227192
0.8957	High Similarity	NPC78302
0.8957	High Similarity	NPC75215
0.8957	High Similarity	NPC7973
0.8953	High Similarity	NPC475996
0.8951	High Similarity	NPC32557
0.8951	High Similarity	NPC214138
0.8951	High Similarity	NPC2928
0.8951	High Similarity	NPC189960
0.8951	High Similarity	NPC256612
0.8951	High Similarity	NPC20830
0.8947	High Similarity	NPC246877
0.8947	High Similarity	NPC221820
0.8944	High Similarity	NPC161277
0.8944	High Similarity	NPC187498
0.8944	High Similarity	NPC39007
0.8944	High Similarity	NPC162313
0.8944	High Similarity	NPC188203
0.8944	High Similarity	NPC71334
0.8944	High Similarity	NPC301123
0.8944	High Similarity	NPC101996
0.8944	High Similarity	NPC156222
0.8944	High Similarity	NPC275836
0.8944	High Similarity	NPC83508
0.8944	High Similarity	NPC100887
0.8944	High Similarity	NPC301323
0.8944	High Similarity	NPC222830
0.8944	High Similarity	NPC198826
0.8944	High Similarity	NPC57030
0.8944	High Similarity	NPC82325
0.8944	High Similarity	NPC275722
0.8944	High Similarity	NPC180234
0.8944	High Similarity	NPC120163
0.8944	High Similarity	NPC199100
0.8944	High Similarity	NPC212678
0.8944	High Similarity	NPC293183
0.8944	High Similarity	NPC120537
0.8944	High Similarity	NPC241498
0.8944	High Similarity	NPC25270
0.8944	High Similarity	NPC256283
0.8944	High Similarity	NPC55205
0.8944	High Similarity	NPC279989
0.8944	High Similarity	NPC239128
0.8944	High Similarity	NPC131624
0.8941	High Similarity	NPC289244
0.8938	High Similarity	NPC260582
0.8929	High Similarity	NPC280493
0.8916	High Similarity	NPC270837
0.8909	High Similarity	NPC311740
0.8902	High Similarity	NPC190487
0.8902	High Similarity	NPC154304
0.8902	High Similarity	NPC152904
0.8902	High Similarity	NPC472877
0.8902	High Similarity	NPC8927
0.8902	High Similarity	NPC246153
0.8896	High Similarity	NPC100916
0.8896	High Similarity	NPC178854
0.8896	High Similarity	NPC472916
0.8896	High Similarity	NPC137100
0.8896	High Similarity	NPC200388
0.8896	High Similarity	NPC255106
0.8896	High Similarity	NPC55619
0.8896	High Similarity	NPC474520
0.8896	High Similarity	NPC235165
0.8896	High Similarity	NPC268161
0.8896	High Similarity	NPC474638
0.8895	High Similarity	NPC476273
0.8889	High Similarity	NPC255350
0.8889	High Similarity	NPC270620
0.8889	High Similarity	NPC183878
0.8889	High Similarity	NPC274327
0.8889	High Similarity	NPC22519
0.8889	High Similarity	NPC179126
0.8889	High Similarity	NPC86485
0.8889	High Similarity	NPC69394
0.8889	High Similarity	NPC236223
0.8889	High Similarity	NPC231018

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC54098 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	365
0.1-0.2	936
0.2-0.3	1665
0.3-0.4	2690
0.4-0.5	1949
0.5-0.6	995
0.6-0.7	392
0.7-0.8	136
0.8-0.85	25
0.85-0.9	7
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9012	High Similarity	NPD3882	Suspended
0.8889	High Similarity	NPD2801	Approved
0.8712	High Similarity	NPD1934	Approved
0.8639	High Similarity	NPD6166	Phase 2
0.8639	High Similarity	NPD6167	Clinical (unspecified phase)
0.8639	High Similarity	NPD6168	Clinical (unspecified phase)
0.8571	High Similarity	NPD1247	Approved
0.8571	High Similarity	NPD1512	Approved
0.8471	Intermediate Similarity	NPD3926	Phase 2
0.8447	Intermediate Similarity	NPD1511	Approved
0.8434	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.843	Intermediate Similarity	NPD3818	Discontinued
0.8412	Intermediate Similarity	NPD6232	Discontinued
0.8402	Intermediate Similarity	NPD5494	Approved
0.8383	Intermediate Similarity	NPD3817	Phase 2
0.8372	Intermediate Similarity	NPD7473	Discontinued
0.8295	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD3749	Approved
0.8276	Intermediate Similarity	NPD5844	Phase 1
0.8235	Intermediate Similarity	NPD919	Approved
0.8225	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD6599	Discontinued
0.8136	Intermediate Similarity	NPD6559	Discontinued
0.8079	Intermediate Similarity	NPD6797	Phase 2
0.8079	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD7075	Discontinued
0.8035	Intermediate Similarity	NPD6959	Discontinued
0.8034	Intermediate Similarity	NPD7251	Discontinued
0.8023	Intermediate Similarity	NPD7074	Phase 3
0.8	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1465	Phase 2
0.8	Intermediate Similarity	NPD6799	Approved
0.7989	Intermediate Similarity	NPD7808	Phase 3
0.7966	Intermediate Similarity	NPD7054	Approved
0.7963	Intermediate Similarity	NPD2344	Approved
0.7953	Intermediate Similarity	NPD5402	Approved
0.7937	Intermediate Similarity	NPD1607	Approved
0.7923	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7921	Intermediate Similarity	NPD7472	Approved
0.7914	Intermediate Similarity	NPD1549	Phase 2
0.7853	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD1510	Phase 2
0.7836	Intermediate Similarity	NPD6801	Discontinued
0.7824	Intermediate Similarity	NPD4380	Phase 2
0.7812	Intermediate Similarity	NPD943	Approved
0.7812	Intermediate Similarity	NPD1240	Approved
0.7771	Intermediate Similarity	NPD2309	Approved
0.7759	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD3751	Discontinued
0.7701	Intermediate Similarity	NPD7768	Phase 2
0.7697	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD7819	Suspended
0.7683	Intermediate Similarity	NPD2796	Approved
0.7674	Intermediate Similarity	NPD7411	Suspended
0.7667	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7663	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD2800	Approved
0.7647	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD920	Approved
0.7633	Intermediate Similarity	NPD2533	Approved
0.7633	Intermediate Similarity	NPD2534	Approved
0.7633	Intermediate Similarity	NPD2532	Approved
0.7622	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD3226	Approved
0.7545	Intermediate Similarity	NPD1243	Approved
0.7544	Intermediate Similarity	NPD5403	Approved
0.7529	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD5401	Approved
0.7528	Intermediate Similarity	NPD7199	Phase 2
0.7527	Intermediate Similarity	NPD8434	Phase 2
0.7515	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD3750	Approved
0.7486	Intermediate Similarity	NPD3787	Discontinued
0.7485	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7390	Discontinued
0.747	Intermediate Similarity	NPD2935	Discontinued
0.747	Intermediate Similarity	NPD1551	Phase 2
0.7456	Intermediate Similarity	NPD6190	Approved
0.7453	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD230	Phase 1
0.7439	Intermediate Similarity	NPD447	Suspended
0.7425	Intermediate Similarity	NPD1471	Phase 3
0.7412	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD4628	Phase 3
0.7391	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD1613	Approved
0.7354	Intermediate Similarity	NPD4287	Approved
0.7337	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD37	Approved
0.7326	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD2346	Discontinued
0.7303	Intermediate Similarity	NPD4967	Phase 2
0.7303	Intermediate Similarity	NPD4965	Approved
0.7303	Intermediate Similarity	NPD4966	Approved
0.7282	Intermediate Similarity	NPD6780	Approved
0.7282	Intermediate Similarity	NPD6779	Approved
0.7282	Intermediate Similarity	NPD6778	Approved
0.7282	Intermediate Similarity	NPD6776	Approved
0.7282	Intermediate Similarity	NPD6781	Approved
0.7282	Intermediate Similarity	NPD6782	Approved
0.7282	Intermediate Similarity	NPD6777	Approved
0.7273	Intermediate Similarity	NPD8313	Approved
0.7273	Intermediate Similarity	NPD8312	Approved
0.7262	Intermediate Similarity	NPD6100	Approved
0.7262	Intermediate Similarity	NPD6099	Approved
0.7259	Intermediate Similarity	NPD7435	Discontinued
0.7247	Intermediate Similarity	NPD2296	Approved
0.7228	Intermediate Similarity	NPD7228	Approved
0.7225	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD2403	Approved
0.7202	Intermediate Similarity	NPD3748	Approved
0.7195	Intermediate Similarity	NPD3027	Phase 3
0.7194	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD9494	Approved
0.7158	Intermediate Similarity	NPD8150	Discontinued
0.7136	Intermediate Similarity	NPD7871	Phase 2
0.7136	Intermediate Similarity	NPD7870	Phase 2
0.7135	Intermediate Similarity	NPD2163	Approved
0.7128	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD1933	Approved
0.7118	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD7907	Approved
0.7108	Intermediate Similarity	NPD6233	Phase 2
0.7104	Intermediate Similarity	NPD5710	Approved
0.7104	Intermediate Similarity	NPD5711	Approved
0.7104	Intermediate Similarity	NPD7229	Phase 3
0.7102	Intermediate Similarity	NPD1653	Approved
0.7101	Intermediate Similarity	NPD2799	Discontinued
0.7093	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD7697	Approved
0.7085	Intermediate Similarity	NPD7696	Phase 3
0.7085	Intermediate Similarity	NPD7698	Approved
0.7079	Intermediate Similarity	NPD8151	Discontinued
0.7059	Intermediate Similarity	NPD5406	Approved
0.7059	Intermediate Similarity	NPD5404	Approved
0.7059	Intermediate Similarity	NPD5408	Approved
0.7059	Intermediate Similarity	NPD5405	Approved
0.7048	Intermediate Similarity	NPD2313	Discontinued
0.7048	Intermediate Similarity	NPD6798	Discontinued
0.7048	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD3764	Approved
0.7044	Intermediate Similarity	NPD7874	Approved
0.7044	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7701	Phase 2
0.703	Intermediate Similarity	NPD4908	Phase 1
0.7027	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD6534	Approved
0.7026	Intermediate Similarity	NPD6535	Approved
0.7021	Intermediate Similarity	NPD5953	Discontinued
0.7019	Intermediate Similarity	NPD4665	Approved
0.7019	Intermediate Similarity	NPD4111	Phase 1
0.701	Intermediate Similarity	NPD7783	Phase 2
0.701	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD7286	Phase 2
0.7	Intermediate Similarity	NPD5761	Phase 2
0.7	Intermediate Similarity	NPD5760	Phase 2
0.6985	Remote Similarity	NPD2494	Approved
0.6985	Remote Similarity	NPD2493	Approved
0.6984	Remote Similarity	NPD7685	Pre-registration
0.6973	Remote Similarity	NPD5242	Approved
0.6966	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD1203	Approved
0.6951	Remote Similarity	NPD1470	Approved
0.6946	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6279	Approved
0.6944	Remote Similarity	NPD6280	Approved
0.6927	Remote Similarity	NPD7801	Approved
0.6923	Remote Similarity	NPD6355	Discontinued
0.6919	Remote Similarity	NPD7700	Phase 2
0.6919	Remote Similarity	NPD7699	Phase 2
0.6901	Remote Similarity	NPD4308	Phase 3
0.69	Remote Similarity	NPD3450	Approved
0.69	Remote Similarity	NPD3452	Approved
0.6886	Remote Similarity	NPD4625	Phase 3
0.6882	Remote Similarity	NPD6651	Approved
0.6881	Remote Similarity	NPD4583	Approved
0.6881	Remote Similarity	NPD4582	Approved
0.6872	Remote Similarity	NPD7458	Discontinued
0.6871	Remote Similarity	NPD9269	Phase 2
0.6866	Remote Similarity	NPD6823	Phase 2
0.6862	Remote Similarity	NPD7177	Discontinued
0.6859	Remote Similarity	NPD7549	Discontinued
0.6857	Remote Similarity	NPD2354	Approved
0.6848	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD411	Approved
0.6832	Remote Similarity	NPD4004	Approved
0.6832	Remote Similarity	NPD4002	Approved

Structure

CID54098 OpenBabel06191715392D 26 29 0 0 0 0 0 0 0 0999 V2000 0.8430 1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 -0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 -1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 0.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 -2.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.9719 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 25 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 17 19 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 M END $$$$

External Identifiers

PubChem CID	10546036
ChEMBL	CHEMBL465185
ZINC

Physicochemical Properties

Molecular Weight:	354.07
ALogP:	-2.5074
MLogP:	2.78
XLogP:	1.415
# Rotatable Bonds:	8
Polar Surface Area:	123.52
# H-Bond Aceptor:	0
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	26

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