NPASS Natural Product

Natural Product: NPC27532

Natural Product ID:	NPC27532
Common Name:	Fustin
IUPAC Name:	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:	Fustin
Molecular Formula:	C15H12O6
Standard InCHIKey:	FNUPUYFWZXZMIE-LSDHHAIUSA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1
Canonical SMILES:	Oc1ccc2c(c1)O[C@@H]([C@H](C2=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	Reference
NPO23413	Crematogaster africana	Species	Formicidae	Eukaryota	UNPD*
NPO22902	Alnus alnobetula	Species	Betulaceae	Eukaryota	UNPD*
NPO23924	Psilotum nudum	Species	Psilotaceae	Eukaryota	UNPD*
NPO19535	Senecio zoellneri	Species	Asteraceae	Eukaryota	UNPD*
NPO24408	Ariocarpus fissuratus	Species	Cactaceae	Eukaryota	UNPD*
NPO4010	Flemingia philippinensis	Species	Fabaceae	Eukaryota	UNPD*
NPO15538	Corymbia citriodora	Species	Myrtaceae	Eukaryota	UNPD*
NPO19487	Dorstenia mannii	Species	Moraceae	Eukaryota	UNPD*
NPO24048	Cladonia pityrea	Species	Cladoniaceae	Eukaryota	UNPD*
NPO17737	Lepidorhinus squamosus	NA	NA	NA	UNPD*
NPO17045	Argyreia speciosa	Species	Convolvulaceae	Eukaryota	UNPD*
NPO3330	Capsellae herba	NA	NA	NA	TCMSP*
NPO18822	Dacrydium intermedium	Species	Mytilidae	Eukaryota	UNPD*
NPO23792	Gomphostemma parviflorum	Species	Lamiaceae	Eukaryota	UNPD*
NPO29695	Gleditsiae spina	NA	NA	NA	TCMSP*
NPO22561	Dickeya chrysanthemi	Species	Pectobacteriaceae	Bacteria	UNPD*
NPO23499	Carpesium faberi	Species	Asteraceae	Eukaryota	UNPD*
NPO4916	Toxicodendron vernicifluum	Species	Anacardiaceae	Eukaryota	TM-MC*
NPO23961	Scytonema ocellatum	Species	Scytonemataceae	Bacteria	UNPD*
NPO12429	Acicarpha tribuloides	Species	Calyceraceae	Eukaryota	UNPD*
NPO13158	Fuscoporia obliqua	Species	Hymenochaetaceae	Eukaryota	TCMID*
NPO20998	Machaerium kuhlmannii	Species	Dolichopodidae	Eukaryota	UNPD*
NPO23920	Amanita pseudoporphyria	Species	Amanitaceae	Eukaryota	UNPD*
NPO22324	Erium villosum	Species	Pseudococcidae	Eukaryota	UNPD*
NPO23610	Aconitum tianschanicum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO17863	Artocarpus styracifolius	Species	Moraceae	Eukaryota	UNPD*
NPO23884	Hippobroma longiflora	Species	Campanulaceae	Eukaryota	UNPD*
NPO23364	Lambertella corni	Species	Rutstroemiaceae	Eukaryota	UNPD*
NPO18976	Centaurea arbutifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO23545	Vellozia streptophylla	Species	Velloziaceae	Eukaryota	UNPD*
NPO13158	Fuscoporia obliqua	Species	Hymenochaetaceae	Eukaryota	HerDing*
NPO17562	Phyllidiella pustulosa	Species	Phyllidiidae	Eukaryota	UNPD*
NPO23459	Onoseris alata	Species	Asteraceae	Eukaryota	UNPD*
NPO22595	Trapa bicornis	Species	Lythraceae	Eukaryota	UNPD*
NPO23834	Chlamydomonas allensworthii	Species	Chlamydomonadaceae	Eukaryota	UNPD*
NPO13127	Vallaris heynei	Species	Apocynaceae	Eukaryota	UNPD*
NPO23739	Staehelina fruticosa	Species	Asteraceae	Eukaryota	UNPD*
NPO16030	Lecanora coniza	Species	Lecanoraceae	Eukaryota	UNPD*
NPO24005	Mytilus galloprovincialis	Species	Mytilidae	Eukaryota	UNPD*
NPO23318	Aconitum palmatum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO18488	Streptomyces griseolus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO19412	Capsella bursa	Species	Donacidae	Eukaryota	UNPD*
NPO20637	Piper acutifolium	Species	Piperaceae	Eukaryota	UNPD*
NPO24290	Claviceps microcephala	Species	Clavicipitaceae	Eukaryota	UNPD*
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	UNPD*
NPO24132	Euphausia superba	Species	Euphausiidae	Eukaryota	UNPD*
NPO23211	Xyris indica	Species	Xyridaceae	Eukaryota	UNPD*
NPO23114	Cacalia robusta	Species	Asteraceae	Eukaryota	UNPD*
NPO24364	Petrosia corticata	Species	Petrosiidae	Eukaryota	UNPD*
NPO24249	Codonopsis cordifolioidea	Species	Campanulaceae	Eukaryota	UNPD*
NPO24219	Erylus nobilis	Species	Geodiidae	Eukaryota	UNPD*
NPO16043	Centaurea musimomum	Species	Asteraceae	Eukaryota	UNPD*
NPO17431	Vernonia profuga	Species	Asteraceae	Eukaryota	UNPD*
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	UNPD*
NPO13651	Chondodendron toxicoferum	NA	NA	NA	UNPD*
NPO21827	Albatrellus caeruleoporus	Species	Albatrellaceae	Eukaryota	UNPD*
NPO24176	Streptomyces fradiae	Species	Streptomycetaceae	Bacteria	UNPD*
NPO19220	Laurencia nidifica	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO24445	Arbacia pustulosa	Species	Arbaciidae	Eukaryota	UNPD*
NPO22455	Corydalis sewerzowi	Species	Papaveraceae	Eukaryota	UNPD*
NPO21625	Bidens tripartita	Species	Asteraceae	Eukaryota	UNPD*
NPO19064	Forsythia giraldiana	Species	Oleaceae	Eukaryota	UNPD*
NPO16900	Aesculus turbinata	Species	Hippocastanaceae	Eukaryota	UNPD*
NPO18896	Swertia chinensis	Species	Gentianaceae	Eukaryota	UNPD*
NPO23043	Cryptolestes pusillus	Species	Laemophloeidae	Eukaryota	UNPD*
NPO23281	Aplysinella rhax	Species	Aplysinellidae	Eukaryota	UNPD*
NPO8593	Zygosaccharomyces rouxii	Species	Saccharomycetaceae	Eukaryota	UNPD*
NPO23696	Solanum diflorum	Species	Solanaceae	Eukaryota	UNPD*
NPO22143	Genista sessilifolia	Species	Fabaceae	Eukaryota	UNPD*
NPO16705	Krameria parvifolia	Species	Krameriaceae	Eukaryota	UNPD*
NPO5782	Aniba rosaeodora	Species	Lauraceae	Eukaryota	UNPD*
NPO738	Dahlstedtia pentaphylla	Species	Fabaceae	Eukaryota	UNPD*
NPO24090	Aplysilla rosea	Species	Darwinellidae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	2
Others	5

Activity Type	# Activity
Individual Protein	2
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	671	nM	2959755
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	27.2	%	3379415
NPT2	Others	Unspecified		IC50	>	500	ug/ml	1479375
NPT2	Others	Unspecified		Activity	=	0		8882428
NPT2	Others	Unspecified		ID50	>	500	ug/ml	2607357
NPT1	Others	Radical scavenging activity		Inhibition	=	91.9	%	10.1007/s00044-007-9060-5
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Activity	=	109.9	%	24630560

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 NPC27532 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	333
0.1-0.2	1242
0.2-0.3	2673
0.3-0.4	6432
0.4-0.5	6420
0.5-0.6	2562
0.6-0.7	3338
0.7-0.8	4252
0.8-0.85	1741
0.85-0.9	1368
0.9-0.95	488
0.95-1	40

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC256346
1.0	High Similarity	NPC246328
1.0	High Similarity	NPC325028
0.9932	High Similarity	NPC240476
0.9932	High Similarity	NPC9743
0.9932	High Similarity	NPC36835
0.9932	High Similarity	NPC260491
0.9932	High Similarity	NPC246162
0.9932	High Similarity	NPC61506
0.9799	High Similarity	NPC52530
0.9796	High Similarity	NPC19721
0.9732	High Similarity	NPC320825
0.9732	High Similarity	NPC326037
0.9732	High Similarity	NPC201837
0.9732	High Similarity	NPC13858
0.973	High Similarity	NPC141212
0.9726	High Similarity	NPC183959
0.9726	High Similarity	NPC1612
0.9658	High Similarity	NPC294852
0.9658	High Similarity	NPC321011
0.9658	High Similarity	NPC188679
0.9658	High Similarity	NPC218569
0.9605	High Similarity	NPC308992
0.9603	High Similarity	NPC22192
0.96	High Similarity	NPC250922
0.96	High Similarity	NPC474638
0.96	High Similarity	NPC471500
0.9589	High Similarity	NPC21835
0.9539	High Similarity	NPC282009
0.9539	High Similarity	NPC263449
0.9539	High Similarity	NPC287328
0.9539	High Similarity	NPC470183
0.9536	High Similarity	NPC471479
0.9536	High Similarity	NPC67876
0.9536	High Similarity	NPC471515
0.953	High Similarity	NPC219582
0.953	High Similarity	NPC302950
0.953	High Similarity	NPC236637
0.9521	High Similarity	NPC1940
0.9521	High Similarity	NPC148011
0.9477	High Similarity	NPC471499
0.9477	High Similarity	NPC289771
0.9474	High Similarity	NPC55738
0.9467	High Similarity	NPC18727
0.9463	High Similarity	NPC204515
0.9459	High Similarity	NPC105512
0.9456	High Similarity	NPC74881
0.9456	High Similarity	NPC95864
0.9456	High Similarity	NPC51443
0.9452	High Similarity	NPC62290
0.9452	High Similarity	NPC279417
0.9452	High Similarity	NPC142731
0.9452	High Similarity	NPC326506
0.9452	High Similarity	NPC306607
0.9452	High Similarity	NPC4152
0.9452	High Similarity	NPC208176
0.9452	High Similarity	NPC49130
0.9412	High Similarity	NPC471744
0.9412	High Similarity	NPC470326
0.9408	High Similarity	NPC210084
0.9408	High Similarity	NPC99597
0.9408	High Similarity	NPC474055
0.9408	High Similarity	NPC472598
0.9408	High Similarity	NPC291508
0.9404	High Similarity	NPC321779
0.94	High Similarity	NPC55205
0.9396	High Similarity	NPC29231
0.9392	High Similarity	NPC43669
0.9392	High Similarity	NPC272721
0.9392	High Similarity	NPC3036
0.9392	High Similarity	NPC119059
0.9392	High Similarity	NPC196277
0.9388	High Similarity	NPC20791
0.9388	High Similarity	NPC179271
0.9355	High Similarity	NPC472625
0.9351	High Similarity	NPC112418
0.9351	High Similarity	NPC173137
0.9346	High Similarity	NPC117418
0.9346	High Similarity	NPC53545
0.9342	High Similarity	NPC195796
0.9342	High Similarity	NPC235165
0.9342	High Similarity	NPC35038
0.9342	High Similarity	NPC278778
0.9342	High Similarity	NPC291878
0.9342	High Similarity	NPC255106
0.9338	High Similarity	NPC88645
0.9338	High Similarity	NPC167091
0.9338	High Similarity	NPC469550
0.9338	High Similarity	NPC192083
0.9338	High Similarity	NPC206238
0.9338	High Similarity	NPC292214
0.9338	High Similarity	NPC213896
0.9338	High Similarity	NPC271779
0.9333	High Similarity	NPC251110
0.9333	High Similarity	NPC31363
0.9333	High Similarity	NPC125062
0.9333	High Similarity	NPC54394
0.9333	High Similarity	NPC252933
0.9333	High Similarity	NPC260895
0.9333	High Similarity	NPC200740
0.9329	High Similarity	NPC87125
0.9329	High Similarity	NPC270465
0.9324	High Similarity	NPC211466
0.9324	High Similarity	NPC44721
0.9324	High Similarity	NPC122828
0.9324	High Similarity	NPC77378
0.9324	High Similarity	NPC3779
0.9324	High Similarity	NPC476182
0.9324	High Similarity	NPC176869
0.9324	High Similarity	NPC40086
0.932	High Similarity	NPC70136
0.9299	High Similarity	NPC260266
0.9295	High Similarity	NPC58223
0.9295	High Similarity	NPC72787
0.9295	High Similarity	NPC7154
0.9295	High Similarity	NPC36916
0.9295	High Similarity	NPC7688
0.9295	High Similarity	NPC125039
0.9295	High Similarity	NPC36
0.929	High Similarity	NPC211107
0.929	High Similarity	NPC474034
0.929	High Similarity	NPC472964
0.929	High Similarity	NPC471745
0.929	High Similarity	NPC476247
0.929	High Similarity	NPC474033
0.9286	High Similarity	NPC472902
0.9281	High Similarity	NPC129684
0.9281	High Similarity	NPC27337
0.9281	High Similarity	NPC156057
0.9281	High Similarity	NPC162869
0.9281	High Similarity	NPC475267
0.9281	High Similarity	NPC48208
0.9281	High Similarity	NPC299520
0.9281	High Similarity	NPC474836
0.9281	High Similarity	NPC474208
0.9276	High Similarity	NPC45849
0.9276	High Similarity	NPC200761
0.9276	High Similarity	NPC2928
0.9276	High Similarity	NPC67396
0.9276	High Similarity	NPC470327
0.9276	High Similarity	NPC477503
0.9272	High Similarity	NPC82325
0.9272	High Similarity	NPC180234
0.9272	High Similarity	NPC477231
0.9272	High Similarity	NPC120537
0.9272	High Similarity	NPC260979
0.9272	High Similarity	NPC39007
0.9272	High Similarity	NPC106976
0.9272	High Similarity	NPC472912
0.9272	High Similarity	NPC171651
0.9272	High Similarity	NPC161277
0.9272	High Similarity	NPC279989
0.9272	High Similarity	NPC35567
0.9272	High Similarity	NPC257648
0.9272	High Similarity	NPC243171
0.9272	High Similarity	NPC101996
0.9272	High Similarity	NPC199100
0.9267	High Similarity	NPC248102
0.9267	High Similarity	NPC62042
0.9267	High Similarity	NPC188871
0.9267	High Similarity	NPC149127
0.9267	High Similarity	NPC286342
0.9267	High Similarity	NPC61620
0.9267	High Similarity	NPC338131
0.9262	High Similarity	NPC194856
0.9262	High Similarity	NPC276930
0.9262	High Similarity	NPC19545
0.9257	High Similarity	NPC229190
0.9257	High Similarity	NPC169749
0.9252	High Similarity	NPC38065
0.9252	High Similarity	NPC242893
0.9252	High Similarity	NPC279121
0.9247	High Similarity	NPC150023
0.9236	High Similarity	NPC477517
0.9236	High Similarity	NPC471213
0.9231	High Similarity	NPC124038
0.9226	High Similarity	NPC472634
0.9226	High Similarity	NPC26326
0.9226	High Similarity	NPC474038
0.9226	High Similarity	NPC472632
0.9226	High Similarity	NPC158188
0.9226	High Similarity	NPC142252
0.9221	High Similarity	NPC152904
0.9216	High Similarity	NPC472916
0.9216	High Similarity	NPC470328
0.9216	High Similarity	NPC265511
0.9216	High Similarity	NPC472626
0.9216	High Similarity	NPC209614
0.9216	High Similarity	NPC24640
0.9211	High Similarity	NPC179126
0.9211	High Similarity	NPC270620
0.9211	High Similarity	NPC298692
0.9211	High Similarity	NPC78326
0.9211	High Similarity	NPC74924
0.9211	High Similarity	NPC236223
0.9211	High Similarity	NPC293286
0.9205	High Similarity	NPC319910
0.9205	High Similarity	NPC262039
0.9205	High Similarity	NPC262038
0.9205	High Similarity	NPC254412

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC27532 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	335
0.1-0.2	866
0.2-0.3	1742
0.3-0.4	2616
0.4-0.5	1845
0.5-0.6	1060
0.6-0.7	497
0.7-0.8	140
0.8-0.85	28
0.85-0.9	23
0.9-0.95	8
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.953	High Similarity	NPD1934	Approved
0.9388	High Similarity	NPD1512	Approved
0.9338	High Similarity	NPD2393	Clinical (unspecified phase)
0.9295	High Similarity	NPD6167	Clinical (unspecified phase)
0.9295	High Similarity	NPD6168	Clinical (unspecified phase)
0.9295	High Similarity	NPD6166	Phase 2
0.9252	High Similarity	NPD1511	Approved
0.9091	High Similarity	NPD3882	Suspended
0.9041	High Similarity	NPD1549	Phase 2
0.8973	High Similarity	NPD1552	Clinical (unspecified phase)
0.8973	High Similarity	NPD1550	Clinical (unspecified phase)
0.8961	High Similarity	NPD2801	Approved
0.8938	High Similarity	NPD3818	Discontinued
0.8889	High Similarity	NPD6797	Phase 2
0.8889	High Similarity	NPD4380	Phase 2
0.8846	High Similarity	NPD4868	Clinical (unspecified phase)
0.8834	High Similarity	NPD7251	Discontinued
0.8827	High Similarity	NPD7074	Phase 3
0.879	High Similarity	NPD7075	Discontinued
0.879	High Similarity	NPD4381	Clinical (unspecified phase)
0.8782	High Similarity	NPD3817	Phase 2
0.878	High Similarity	NPD4338	Clinical (unspecified phase)
0.8765	High Similarity	NPD7054	Approved
0.8718	High Similarity	NPD7096	Clinical (unspecified phase)
0.8712	High Similarity	NPD7472	Approved
0.8707	High Similarity	NPD1510	Phase 2
0.8684	High Similarity	NPD4378	Clinical (unspecified phase)
0.8667	High Similarity	NPD7808	Phase 3
0.8659	High Similarity	NPD7993	Clinical (unspecified phase)
0.8562	High Similarity	NPD1613	Approved
0.8562	High Similarity	NPD1612	Clinical (unspecified phase)
0.8535	High Similarity	NPD6801	Discontinued
0.8497	Intermediate Similarity	NPD6799	Approved
0.8447	Intermediate Similarity	NPD5494	Approved
0.8435	Intermediate Similarity	NPD943	Approved
0.8435	Intermediate Similarity	NPD1240	Approved
0.8428	Intermediate Similarity	NPD5402	Approved
0.8424	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD2796	Approved
0.8365	Intermediate Similarity	NPD1465	Phase 2
0.8333	Intermediate Similarity	NPD5403	Approved
0.8323	Intermediate Similarity	NPD5401	Approved
0.8322	Intermediate Similarity	NPD1607	Approved
0.8291	Intermediate Similarity	NPD6599	Discontinued
0.8288	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD7819	Suspended
0.8219	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD5844	Phase 1
0.8199	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD1247	Approved
0.8166	Intermediate Similarity	NPD6559	Discontinued
0.816	Intermediate Similarity	NPD919	Approved
0.8125	Intermediate Similarity	NPD7411	Suspended
0.8092	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD6959	Discontinued
0.8039	Intermediate Similarity	NPD1551	Phase 2
0.8036	Intermediate Similarity	NPD3751	Discontinued
0.8013	Intermediate Similarity	NPD230	Phase 1
0.8012	Intermediate Similarity	NPD6232	Discontinued
0.7976	Intermediate Similarity	NPD7473	Discontinued
0.7964	Intermediate Similarity	NPD3926	Phase 2
0.7949	Intermediate Similarity	NPD3750	Approved
0.7935	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD6190	Approved
0.7879	Intermediate Similarity	NPD3749	Approved
0.7867	Intermediate Similarity	NPD3027	Phase 3
0.7834	Intermediate Similarity	NPD4628	Phase 3
0.7826	Intermediate Similarity	NPD1653	Approved
0.7811	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD3787	Discontinued
0.7778	Intermediate Similarity	NPD447	Suspended
0.7711	Intermediate Similarity	NPD7768	Phase 2
0.7692	Intermediate Similarity	NPD2935	Discontinued
0.7658	Intermediate Similarity	NPD2800	Approved
0.7658	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD920	Approved
0.764	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD3748	Approved
0.7625	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD9494	Approved
0.761	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD1203	Approved
0.7582	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD1610	Phase 2
0.7548	Intermediate Similarity	NPD1933	Approved
0.7547	Intermediate Similarity	NPD1243	Approved
0.7544	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2344	Approved
0.7531	Intermediate Similarity	NPD2534	Approved
0.7531	Intermediate Similarity	NPD2533	Approved
0.7531	Intermediate Similarity	NPD2532	Approved
0.7529	Intermediate Similarity	NPD7199	Phase 2
0.7516	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD2313	Discontinued
0.7468	Intermediate Similarity	NPD6100	Approved
0.7468	Intermediate Similarity	NPD6099	Approved
0.7459	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD8312	Approved
0.7458	Intermediate Similarity	NPD8313	Approved
0.7455	Intermediate Similarity	NPD3226	Approved
0.7444	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD8434	Phase 2
0.7423	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD2346	Discontinued
0.7415	Intermediate Similarity	NPD1548	Phase 1
0.7412	Intermediate Similarity	NPD6234	Discontinued
0.7401	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD9269	Phase 2
0.7386	Intermediate Similarity	NPD5953	Discontinued
0.7371	Intermediate Similarity	NPD7286	Phase 2
0.7366	Intermediate Similarity	NPD6780	Approved
0.7366	Intermediate Similarity	NPD6776	Approved
0.7366	Intermediate Similarity	NPD6778	Approved
0.7366	Intermediate Similarity	NPD6781	Approved
0.7366	Intermediate Similarity	NPD6782	Approved
0.7366	Intermediate Similarity	NPD6777	Approved
0.7366	Intermediate Similarity	NPD6779	Approved
0.7362	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD6798	Discontinued
0.7351	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD2309	Approved
0.7345	Intermediate Similarity	NPD7685	Pre-registration
0.7338	Intermediate Similarity	NPD4908	Phase 1
0.7333	Intermediate Similarity	NPD8150	Discontinued
0.7325	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD37	Approved
0.7314	Intermediate Similarity	NPD7228	Approved
0.7296	Intermediate Similarity	NPD2799	Discontinued
0.7296	Intermediate Similarity	NPD7033	Discontinued
0.7294	Intermediate Similarity	NPD4967	Phase 2
0.7294	Intermediate Similarity	NPD4965	Approved
0.7294	Intermediate Similarity	NPD4966	Approved
0.7285	Intermediate Similarity	NPD9717	Approved
0.7284	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD4363	Phase 3
0.7283	Intermediate Similarity	NPD4360	Phase 2
0.7278	Intermediate Similarity	NPD6651	Approved
0.7249	Intermediate Similarity	NPD7435	Discontinued
0.7246	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD6832	Phase 2
0.7225	Intermediate Similarity	NPD7584	Approved
0.7222	Intermediate Similarity	NPD1652	Phase 2
0.7219	Intermediate Similarity	NPD6844	Discontinued
0.7215	Intermediate Similarity	NPD6355	Discontinued
0.7205	Intermediate Similarity	NPD7266	Discontinued
0.7197	Intermediate Similarity	NPD6233	Phase 2
0.7171	Intermediate Similarity	NPD1608	Approved
0.7161	Intermediate Similarity	NPD2861	Phase 2
0.7158	Intermediate Similarity	NPD7698	Approved
0.7158	Intermediate Similarity	NPD7696	Phase 3
0.7158	Intermediate Similarity	NPD7697	Approved
0.7152	Intermediate Similarity	NPD7390	Discontinued
0.715	Intermediate Similarity	NPD8151	Discontinued
0.7143	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD5242	Approved
0.7135	Intermediate Similarity	NPD5353	Approved
0.7134	Intermediate Similarity	NPD2354	Approved
0.7134	Intermediate Similarity	NPD411	Approved
0.7133	Intermediate Similarity	NPD9268	Approved
0.712	Intermediate Similarity	NPD7871	Phase 2
0.712	Intermediate Similarity	NPD7870	Phase 2
0.7119	Intermediate Similarity	NPD2163	Approved
0.7108	Intermediate Similarity	NPD4662	Approved
0.7108	Intermediate Similarity	NPD4661	Approved
0.7105	Intermediate Similarity	NPD422	Phase 1
0.7105	Intermediate Similarity	NPD1201	Approved
0.7102	Intermediate Similarity	NPD2403	Approved
0.7102	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD1471	Phase 3
0.7098	Intermediate Similarity	NPD7701	Phase 2
0.7097	Intermediate Similarity	NPD6534	Approved
0.7097	Intermediate Similarity	NPD6535	Approved
0.7097	Intermediate Similarity	NPD2798	Approved
0.7086	Intermediate Similarity	NPD5711	Approved
0.7086	Intermediate Similarity	NPD5710	Approved
0.7081	Intermediate Similarity	NPD4308	Phase 3
0.7076	Intermediate Similarity	NPD8455	Phase 2
0.7067	Intermediate Similarity	NPD9545	Approved
0.7059	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD2424	Discontinued
0.7044	Intermediate Similarity	NPD4060	Phase 1
0.7035	Intermediate Similarity	NPD4288	Approved
0.703	Intermediate Similarity	NPD3887	Approved
0.7026	Intermediate Similarity	NPD7874	Approved
0.7026	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD3268	Approved
0.7006	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5124	Phase 1
0.7	Intermediate Similarity	NPD4665	Approved
0.7	Intermediate Similarity	NPD3823	Discontinued
0.7	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4111	Phase 1

Structure

CID27532 OpenBabel06191715352D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 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 -2.5981 -1.5000 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 1.7321 0.0000 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 2.5981 0.5000 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 -3.4641 -1.0000 0.0000 C 0 0 0 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 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 1 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 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 2 0 0 0 0 6 12 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 1 0 0 0 15 7 1 6 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5317435
ChEMBL	CHEMBL470267
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-2.4666
MLogP:	2.45
XLogP:	0.991
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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