NPASS Natural Product

Natural Product: NPC170026

Natural Product ID:	NPC170026
Common Name:	Auriculasin
IUPAC Name:	7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Synonyms:	Auriculasin
Molecular Formula:	C25H24O6
Standard InCHIKey:	PSEBCAMYGWGJMH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3
Canonical SMILES:	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO28399	Anthotroche myoporoides	Species	Solanaceae	Eukaryota		UNPD*
NPO29056	Dactynotus ambrosiae	NA	NA	NA		UNPD*
NPO28640	Alsidium corallinum	Species	Rhodomelaceae	Eukaryota		UNPD*
NPO28764	Phyllidia ocellata	Species	Phyllidiidae	Eukaryota		UNPD*
NPO25617	Lactococcus lactis	Species	Streptococcaceae	Bacteria		UNPD*
NPO29113	Erythrina vogelii	Species	Fabaceae	Eukaryota		UNPD*
NPO29181	Galdieria sulphuraria	Species	Cyanidiaceae	Eukaryota		UNPD*
NPO28944	Heliotropium digynum	Species	Heliotropiaceae	Eukaryota		UNPD*
NPO28553	Nannoglottis ravida	Species	Asteraceae	Eukaryota		UNPD*
NPO28436	Helenium virginicum	Species	Asteraceae	Eukaryota		UNPD*
NPO28517	Hypericum caprifoliatum	Species	Hypericaceae	Eukaryota		UNPD*
NPO28535	Astragalus flexus	Species	Fabaceae	Eukaryota		UNPD*
NPO4010	Flemingia philippinensis	Species	Fabaceae	Eukaryota	Roots	PMID[24054487]
NPO28587	Axinella weltneri	Species	Axinellidae	Eukaryota		UNPD*
NPO5436	Absidia caerulea	Species	Cunninghamellaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	2
Ki	2
Others	6

Activity Type	# Activity
Individual Protein	4
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	13	%	15270565
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	27	%	15270565
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	4.9		15270565
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	87	%	15270565
NPT32	Organism	Mus musculus	Mus musculus	Activity	<	3		15270565
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	4		15270565
NPT344	Individual Protein	Sialidase	Clostridium perfringens	Ki	=	130	nM	24054487
NPT344	Individual Protein	Sialidase	Clostridium perfringens	IC50	=	300	nM	24054487
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	3600	nM	26704263
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Ki	=	4400	nM	26704263

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 NPC170026 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	300
0.1-0.2	1235
0.2-0.3	2373
0.3-0.4	6204
0.4-0.5	6878
0.5-0.6	2482
0.6-0.7	3447
0.7-0.8	4272
0.8-0.85	1631
0.85-0.9	1448
0.9-0.95	583
0.95-1	36

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC282307
0.9867	High Similarity	NPC74178
0.9867	High Similarity	NPC184755
0.9801	High Similarity	NPC28241
0.9732	High Similarity	NPC170492
0.973	High Similarity	NPC154345
0.9669	High Similarity	NPC52889
0.9667	High Similarity	NPC234255
0.9608	High Similarity	NPC198829
0.9605	High Similarity	NPC204879
0.9603	High Similarity	NPC471985
0.9603	High Similarity	NPC276444
0.9603	High Similarity	NPC472455
0.9595	High Similarity	NPC171916
0.9595	High Similarity	NPC38545
0.9548	High Similarity	NPC303174
0.9545	High Similarity	NPC194427
0.9545	High Similarity	NPC261470
0.9542	High Similarity	NPC119209
0.9542	High Similarity	NPC328102
0.9542	High Similarity	NPC118256
0.9542	High Similarity	NPC192686
0.9539	High Similarity	NPC471209
0.9539	High Similarity	NPC78071
0.9539	High Similarity	NPC476630
0.9539	High Similarity	NPC237418
0.9539	High Similarity	NPC218871
0.9539	High Similarity	NPC474681
0.9539	High Similarity	NPC218313
0.9536	High Similarity	NPC472280
0.9533	High Similarity	NPC237994
0.953	High Similarity	NPC3825
0.953	High Similarity	NPC88804
0.9527	High Similarity	NPC166036
0.9527	High Similarity	NPC203077
0.9527	High Similarity	NPC238279
0.9481	High Similarity	NPC474038
0.9481	High Similarity	NPC259456
0.9477	High Similarity	NPC469658
0.9477	High Similarity	NPC187792
0.9474	High Similarity	NPC133970
0.9474	High Similarity	NPC6633
0.9474	High Similarity	NPC5322
0.947	High Similarity	NPC192083
0.947	High Similarity	NPC213896
0.947	High Similarity	NPC74924
0.9467	High Similarity	NPC256406
0.9459	High Similarity	NPC237635
0.9459	High Similarity	NPC79469
0.9459	High Similarity	NPC104406
0.9459	High Similarity	NPC24673
0.9459	High Similarity	NPC201731
0.9459	High Similarity	NPC97716
0.9423	High Similarity	NPC50960
0.9419	High Similarity	NPC83922
0.9419	High Similarity	NPC472448
0.9419	High Similarity	NPC474162
0.9419	High Similarity	NPC474150
0.9419	High Similarity	NPC474033
0.9419	High Similarity	NPC474034
0.9416	High Similarity	NPC474960
0.9416	High Similarity	NPC475784
0.9416	High Similarity	NPC476980
0.9412	High Similarity	NPC473272
0.9412	High Similarity	NPC291508
0.9412	High Similarity	NPC27337
0.9412	High Similarity	NPC284820
0.9408	High Similarity	NPC200246
0.9408	High Similarity	NPC256925
0.9408	High Similarity	NPC57674
0.9408	High Similarity	NPC168247
0.9408	High Similarity	NPC133392
0.9408	High Similarity	NPC152951
0.9408	High Similarity	NPC117992
0.9408	High Similarity	NPC230149
0.9408	High Similarity	NPC321779
0.9404	High Similarity	NPC324233
0.9404	High Similarity	NPC63187
0.9404	High Similarity	NPC157784
0.9404	High Similarity	NPC471982
0.9404	High Similarity	NPC106976
0.9404	High Similarity	NPC323626
0.9404	High Similarity	NPC37684
0.94	High Similarity	NPC5840
0.94	High Similarity	NPC189270
0.9396	High Similarity	NPC266572
0.9396	High Similarity	NPC6511
0.9359	High Similarity	NPC186686
0.9359	High Similarity	NPC472625
0.9355	High Similarity	NPC167678
0.9355	High Similarity	NPC472632
0.9355	High Similarity	NPC471210
0.9355	High Similarity	NPC26326
0.9355	High Similarity	NPC29876
0.9355	High Similarity	NPC57715
0.9355	High Similarity	NPC234644
0.9355	High Similarity	NPC134783
0.9351	High Similarity	NPC53545
0.9351	High Similarity	NPC117418
0.9346	High Similarity	NPC195796
0.9346	High Similarity	NPC470600
0.9346	High Similarity	NPC35038
0.9346	High Similarity	NPC291878
0.9346	High Similarity	NPC278778
0.9342	High Similarity	NPC298692
0.9342	High Similarity	NPC273462
0.9342	High Similarity	NPC33051
0.9342	High Similarity	NPC70433
0.9342	High Similarity	NPC227337
0.9342	High Similarity	NPC49402
0.9338	High Similarity	NPC205046
0.9338	High Similarity	NPC59162
0.9338	High Similarity	NPC304295
0.9333	High Similarity	NPC474052
0.9333	High Similarity	NPC105512
0.9329	High Similarity	NPC95864
0.9329	High Similarity	NPC108406
0.9299	High Similarity	NPC470773
0.9295	High Similarity	NPC329760
0.9295	High Similarity	NPC78332
0.9295	High Similarity	NPC476247
0.929	High Similarity	NPC471973
0.929	High Similarity	NPC204290
0.929	High Similarity	NPC472624
0.929	High Similarity	NPC174953
0.929	High Similarity	NPC476280
0.929	High Similarity	NPC476283
0.929	High Similarity	NPC297212
0.929	High Similarity	NPC188433
0.9286	High Similarity	NPC472598
0.9286	High Similarity	NPC476981
0.9286	High Similarity	NPC474055
0.9286	High Similarity	NPC67876
0.9281	High Similarity	NPC45849
0.9281	High Similarity	NPC477503
0.9281	High Similarity	NPC470681
0.9281	High Similarity	NPC113906
0.9281	High Similarity	NPC470327
0.9281	High Similarity	NPC200761
0.9276	High Similarity	NPC477231
0.9276	High Similarity	NPC249570
0.9276	High Similarity	NPC39732
0.9276	High Similarity	NPC472912
0.9276	High Similarity	NPC257648
0.9276	High Similarity	NPC60972
0.9272	High Similarity	NPC85131
0.9272	High Similarity	NPC188403
0.9272	High Similarity	NPC472633
0.9267	High Similarity	NPC203747
0.9267	High Similarity	NPC80710
0.9267	High Similarity	NPC3036
0.9267	High Similarity	NPC254702
0.9267	High Similarity	NPC119059
0.9267	High Similarity	NPC139364
0.9267	High Similarity	NPC194653
0.9257	High Similarity	NPC38065
0.9257	High Similarity	NPC242893
0.9245	High Similarity	NPC288813
0.9245	High Similarity	NPC165456
0.9241	High Similarity	NPC43319
0.9236	High Similarity	NPC12461
0.9236	High Similarity	NPC476295
0.9236	High Similarity	NPC470772
0.9236	High Similarity	NPC124038
0.9231	High Similarity	NPC472634
0.9231	High Similarity	NPC471212
0.9231	High Similarity	NPC142252
0.9231	High Similarity	NPC40037
0.9231	High Similarity	NPC471211
0.9231	High Similarity	NPC289771
0.9231	High Similarity	NPC258331
0.9226	High Similarity	NPC22192
0.9226	High Similarity	NPC197856
0.9226	High Similarity	NPC210459
0.9226	High Similarity	NPC46736
0.9226	High Similarity	NPC473990
0.9221	High Similarity	NPC3980
0.9221	High Similarity	NPC472626
0.9221	High Similarity	NPC209614
0.9221	High Similarity	NPC470328
0.9221	High Similarity	NPC24640
0.9216	High Similarity	NPC93552
0.9216	High Similarity	NPC472583
0.9216	High Similarity	NPC18727
0.9216	High Similarity	NPC141212
0.9216	High Similarity	NPC189130
0.9216	High Similarity	NPC223701
0.9216	High Similarity	NPC469550
0.9216	High Similarity	NPC7989
0.9216	High Similarity	NPC476631
0.9211	High Similarity	NPC260895
0.9211	High Similarity	NPC31363
0.9205	High Similarity	NPC223579
0.9205	High Similarity	NPC87125
0.9205	High Similarity	NPC183959
0.9205	High Similarity	NPC333691
0.9205	High Similarity	NPC287101
0.9205	High Similarity	NPC48479
0.9205	High Similarity	NPC177298
0.9205	High Similarity	NPC142876

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC170026 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	326
0.1-0.2	903
0.2-0.3	1528
0.3-0.4	2555
0.4-0.5	1978
0.5-0.6	1130
0.6-0.7	518
0.7-0.8	163
0.8-0.85	27
0.85-0.9	28
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.947	High Similarity	NPD2393	Clinical (unspecified phase)
0.915	High Similarity	NPD1934	Approved
0.9128	High Similarity	NPD1511	Approved
0.9091	High Similarity	NPD2801	Approved
0.9007	High Similarity	NPD1512	Approved
0.8974	High Similarity	NPD3882	Suspended
0.894	High Similarity	NPD4378	Clinical (unspecified phase)
0.894	High Similarity	NPD7410	Clinical (unspecified phase)
0.8896	High Similarity	NPD4380	Phase 2
0.882	High Similarity	NPD6168	Clinical (unspecified phase)
0.882	High Similarity	NPD6167	Clinical (unspecified phase)
0.882	High Similarity	NPD6166	Phase 2
0.8716	High Similarity	NPD1510	Phase 2
0.8712	High Similarity	NPD3818	Discontinued
0.8679	High Similarity	NPD7075	Discontinued
0.8671	High Similarity	NPD3817	Phase 2
0.8667	High Similarity	NPD1549	Phase 2
0.8659	High Similarity	NPD7054	Approved
0.8658	High Similarity	NPD2796	Approved
0.8616	High Similarity	NPD4868	Clinical (unspecified phase)
0.8608	High Similarity	NPD7096	Clinical (unspecified phase)
0.8608	High Similarity	NPD7819	Suspended
0.8606	High Similarity	NPD7074	Phase 3
0.8606	High Similarity	NPD7472	Approved
0.86	High Similarity	NPD1550	Clinical (unspecified phase)
0.86	High Similarity	NPD1552	Clinical (unspecified phase)
0.8599	High Similarity	NPD7411	Suspended
0.8571	High Similarity	NPD5494	Approved
0.8562	High Similarity	NPD4381	Clinical (unspecified phase)
0.8554	High Similarity	NPD6797	Phase 2
0.8553	High Similarity	NPD8443	Clinical (unspecified phase)
0.8544	High Similarity	NPD6801	Discontinued
0.8503	High Similarity	NPD7251	Discontinued
0.8446	Intermediate Similarity	NPD1240	Approved
0.8387	Intermediate Similarity	NPD6799	Approved
0.8343	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8343	Intermediate Similarity	NPD7808	Phase 3
0.8333	Intermediate Similarity	NPD1607	Approved
0.8323	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD943	Approved
0.8293	Intermediate Similarity	NPD6959	Discontinued
0.8272	Intermediate Similarity	NPD7768	Phase 2
0.8253	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6232	Discontinued
0.8228	Intermediate Similarity	NPD5403	Approved
0.8214	Intermediate Similarity	NPD5844	Phase 1
0.821	Intermediate Similarity	NPD5402	Approved
0.8204	Intermediate Similarity	NPD7473	Discontinued
0.8194	Intermediate Similarity	NPD3750	Approved
0.8187	Intermediate Similarity	NPD6599	Discontinued
0.8171	Intermediate Similarity	NPD919	Approved
0.8129	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD5401	Approved
0.8072	Intermediate Similarity	NPD1247	Approved
0.807	Intermediate Similarity	NPD6559	Discontinued
0.8065	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8052	Intermediate Similarity	NPD2935	Discontinued
0.8037	Intermediate Similarity	NPD1465	Phase 2
0.8	Intermediate Similarity	NPD3749	Approved
0.7935	Intermediate Similarity	NPD1551	Phase 2
0.7908	Intermediate Similarity	NPD230	Phase 1
0.7898	Intermediate Similarity	NPD1243	Approved
0.7898	Intermediate Similarity	NPD2800	Approved
0.7888	Intermediate Similarity	NPD920	Approved
0.7875	Intermediate Similarity	NPD2532	Approved
0.7875	Intermediate Similarity	NPD2534	Approved
0.7875	Intermediate Similarity	NPD2533	Approved
0.7871	Intermediate Similarity	NPD3748	Approved
0.787	Intermediate Similarity	NPD3926	Phase 2
0.7862	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD1613	Approved
0.7829	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD5953	Discontinued
0.7778	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD2799	Discontinued
0.7748	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD6651	Approved
0.7736	Intermediate Similarity	NPD4628	Phase 3
0.7736	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD2313	Discontinued
0.7707	Intermediate Similarity	NPD6099	Approved
0.7707	Intermediate Similarity	NPD6100	Approved
0.7688	Intermediate Similarity	NPD7286	Phase 2
0.7683	Intermediate Similarity	NPD3226	Approved
0.7663	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2344	Approved
0.7654	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD3027	Phase 3
0.7643	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7596	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD7390	Discontinued
0.7582	Intermediate Similarity	NPD4908	Phase 1
0.7569	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD5124	Phase 1
0.7564	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD447	Suspended
0.7547	Intermediate Similarity	NPD2346	Discontinued
0.7544	Intermediate Similarity	NPD7199	Phase 2
0.7532	Intermediate Similarity	NPD7033	Discontinued
0.7529	Intermediate Similarity	NPD3751	Discontinued
0.7516	Intermediate Similarity	NPD9494	Approved
0.75	Intermediate Similarity	NPD1203	Approved
0.7486	Intermediate Similarity	NPD4363	Phase 3
0.7486	Intermediate Similarity	NPD4360	Phase 2
0.7486	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD2309	Approved
0.7469	Intermediate Similarity	NPD6190	Approved
0.7468	Intermediate Similarity	NPD6832	Phase 2
0.7467	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD1933	Approved
0.7451	Intermediate Similarity	NPD2798	Approved
0.7439	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD1548	Phase 1
0.7427	Intermediate Similarity	NPD6234	Discontinued
0.7421	Intermediate Similarity	NPD7584	Approved
0.7421	Intermediate Similarity	NPD4308	Phase 3
0.7419	Intermediate Similarity	NPD4625	Phase 3
0.741	Intermediate Similarity	NPD1653	Approved
0.7399	Intermediate Similarity	NPD3787	Discontinued
0.7374	Intermediate Similarity	NPD8312	Approved
0.7374	Intermediate Similarity	NPD8313	Approved
0.7372	Intermediate Similarity	NPD3268	Approved
0.7365	Intermediate Similarity	NPD7458	Discontinued
0.7365	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7685	Pre-registration
0.7351	Intermediate Similarity	NPD4361	Phase 2
0.7351	Intermediate Similarity	NPD1610	Phase 2
0.7351	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD3225	Approved
0.7303	Intermediate Similarity	NPD9717	Approved
0.7299	Intermediate Similarity	NPD5710	Approved
0.7299	Intermediate Similarity	NPD5711	Approved
0.7287	Intermediate Similarity	NPD6780	Approved
0.7287	Intermediate Similarity	NPD6779	Approved
0.7287	Intermediate Similarity	NPD6778	Approved
0.7287	Intermediate Similarity	NPD6776	Approved
0.7287	Intermediate Similarity	NPD6777	Approved
0.7287	Intermediate Similarity	NPD6781	Approved
0.7287	Intermediate Similarity	NPD6782	Approved
0.7273	Intermediate Similarity	NPD2797	Approved
0.7267	Intermediate Similarity	NPD5405	Approved
0.7267	Intermediate Similarity	NPD5406	Approved
0.7267	Intermediate Similarity	NPD5404	Approved
0.7267	Intermediate Similarity	NPD5408	Approved
0.7253	Intermediate Similarity	NPD8434	Phase 2
0.7253	Intermediate Similarity	NPD8150	Discontinued
0.7251	Intermediate Similarity	NPD4288	Approved
0.7247	Intermediate Similarity	NPD1729	Discontinued
0.7237	Intermediate Similarity	NPD422	Phase 1
0.7235	Intermediate Similarity	NPD6844	Discontinued
0.7235	Intermediate Similarity	NPD37	Approved
0.7232	Intermediate Similarity	NPD7228	Approved
0.7216	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD4967	Phase 2
0.7209	Intermediate Similarity	NPD4966	Approved
0.7209	Intermediate Similarity	NPD4965	Approved
0.72	Intermediate Similarity	NPD7229	Phase 3
0.7195	Intermediate Similarity	NPD8166	Discontinued
0.719	Intermediate Similarity	NPD9269	Phase 2
0.719	Intermediate Similarity	NPD1608	Approved
0.7176	Intermediate Similarity	NPD5890	Approved
0.7176	Intermediate Similarity	NPD5889	Approved
0.7176	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD7435	Discontinued
0.717	Intermediate Similarity	NPD4060	Phase 1
0.717	Intermediate Similarity	NPD4307	Phase 2
0.7165	Intermediate Similarity	NPD8151	Discontinued
0.7161	Intermediate Similarity	NPD1470	Approved
0.7159	Intermediate Similarity	NPD5242	Approved
0.7152	Intermediate Similarity	NPD411	Approved
0.7152	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7143	Intermediate Similarity	NPD4749	Approved
0.7135	Intermediate Similarity	NPD7177	Discontinued
0.7134	Intermediate Similarity	NPD2654	Approved
0.7124	Intermediate Similarity	NPD1201	Approved
0.7118	Intermediate Similarity	NPD6585	Discontinued
0.7091	Intermediate Similarity	NPD7003	Approved
0.7086	Intermediate Similarity	NPD9545	Approved
0.7083	Intermediate Similarity	NPD7697	Approved
0.7083	Intermediate Similarity	NPD6273	Approved
0.7083	Intermediate Similarity	NPD7696	Phase 3
0.7083	Intermediate Similarity	NPD7698	Approved
0.7083	Intermediate Similarity	NPD5049	Phase 3
0.7081	Intermediate Similarity	NPD4287	Approved
0.7078	Intermediate Similarity	NPD3972	Approved
0.7073	Intermediate Similarity	NPD2424	Discontinued

Structure

CID170026 OpenBabel06191715542D 31 34 0 0 0 0 0 0 0 0999 V2000 -1.7321 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 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 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 -5.1962 -3.0000 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 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 -5.1962 -2.0000 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 -1.7321 0.0000 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -3.0000 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 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5358846
ChEMBL	CHEMBL459129
ZINC

Physicochemical Properties

Molecular Weight:	420.16
ALogP:	0.7376
MLogP:	3.55
XLogP:	3.848
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	31

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