NPASS Natural Product

Natural Product: NPC231149

Natural Product ID:	NPC231149
Common Name:	Daphnoretin
IUPAC Name:	7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
Synonyms:	NSC-291852
Molecular Formula:	C19H12O7
Standard InCHIKey:	JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
Canonical SMILES:	COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO19803	Oxytropis ochrocephala	Species	Fabaceae	Eukaryota	UNPD*
NPO14015	Salacia cordata	Species	Celastraceae	Eukaryota	UNPD*
NPO14335	Ophiorrhiza kuroiwae	Species	Rubiaceae	Eukaryota	UNPD*
NPO10765	Dracaena concinna	Species	Asparagaceae	Eukaryota	UNPD*
NPO10705	Marshallia graminifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO17135	Mikania goyazensis	Species	Asteraceae	Eukaryota	UNPD*
NPO12376	Baccharis macraei	Species	Asteraceae	Eukaryota	UNPD*
NPO3998	Neolitsea pulchella	Species	Lauraceae	Eukaryota	UNPD*
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	UNPD*
NPO19406	Chrysanthemum leptophyllum	Species	Asteraceae	Eukaryota	UNPD*
NPO26468	Wikstroemiae indicae rasix	NA	NA	NA	TCMSP*
NPO13505	Grateloupia livida	Species	Halymeniaceae	Eukaryota	UNPD*
NPO19303	Auricularia auricula-judae	Species	Auriculariaceae	Eukaryota	UNPD*
NPO17558	Cynoglossum formosanum	Species	Boraginaceae	Eukaryota	UNPD*
NPO15915	Edgeworthia gardneri	Species	Thymelaeaceae	Eukaryota	PMID[15387673]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	TM-MC*
NPO18816	Lindera glauca	Species	Lauraceae	Eukaryota	UNPD*
NPO299	Euphorbia ebracteolata	Species	Euphorbiaceae	Eukaryota	TM-MC*
NPO13009	Laurencia saitoi	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO16205	Euphorbia fischeriana	Species	Euphorbiaceae	Eukaryota	TM-MC*
NPO17452	Setaria italica	Species	Poaceae	Eukaryota	HerDing*
NPO17452	Setaria italica	Species	Poaceae	Eukaryota	TCMID*
NPO18285	Daphne gnidium	Species	Thymelaeaceae	Eukaryota	HerDing*
NPO4035	Daphne odora	Species	Thymelaeaceae	Eukaryota	TCMID*
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	TCM_Taiwan*
NPO17283	Rhizoma dryopteris crassirhizomae	NA	NA	NA	TCMID*
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	HerDing*
NPO18285	Daphne gnidium	Species	Thymelaeaceae	Eukaryota	TCMID*
NPO4035	Daphne odora	Species	Thymelaeaceae	Eukaryota	HerDing*
NPO3837	Wikstroemia indica	Species	Thymelaeaceae	Eukaryota	TCMID*
NPO18393	Eugenia sandwicensis	Species	Myrtaceae	Eukaryota	UNPD*
NPO4035	Daphne odora	Species	Thymelaeaceae	Eukaryota	UNPD*
NPO16416	Serratula strangulata	Species	Asteraceae	Eukaryota	UNPD*
NPO10542	Liparis keitaoensis	Species	Liparidae	Eukaryota	UNPD*
NPO7037	Rumohra adiantiformis	Species	Dryopteridaceae	Eukaryota	UNPD*
NPO10882	Acer caudatifolium	Species	Aceraceae	Eukaryota	UNPD*
NPO18247	Globicephala melas	Species	Delphinidae	Eukaryota	UNPD*
NPO17495	Isodon amethystoides	Species	Lamiaceae	Eukaryota	UNPD*
NPO14508	Aconitum heterophyllum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO3426	Pseudocyphellaria hirsuta	Species	Lobariaceae	Eukaryota	UNPD*
NPO12444	Astragalus sinicus	Species	Fabaceae	Eukaryota	UNPD*
NPO1787	Agathis lanceolata	Species	Araucariaceae	Eukaryota	UNPD*
NPO15287	Vernonia megapotamica	Species	Asteraceae	Eukaryota	UNPD*
NPO19479	Trametes feei	Species	Coriolaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	2
IC50	2
Others	1
Potency	23

Activity Type	# Activity
Cell Line	2
Individual Protein	22
Organism	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	97	%	7320737
NPT168	Cell Line	P388	Mus musculus	ED50	=	2.2	ug/ml	6875580
NPT2216	Individual Protein	DNA polymerase beta	Rattus norvegicus	IC50	=	122300	nM	15387673
NPT168	Cell Line	P388	Mus musculus	ED50	=	3.4	ug/ml	3783168
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	501.2	nM	PubChem BioAssay data set
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		35481.3	nM	PubChem BioAssay data set
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency		63095.7	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		354.8	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		9285	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		20596.2	nM	PubChem BioAssay data set
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		6309.6	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT1592	Individual Protein	Dipeptidyl peptidase IV	Homo sapiens	IC50	=	87100	nM	10.1039/C0MD00245C

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 NPC231149 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	285
0.1-0.2	1334
0.2-0.3	3365
0.3-0.4	7889
0.4-0.5	4812
0.5-0.6	2663
0.6-0.7	4190
0.7-0.8	5294
0.8-0.85	930
0.85-0.9	87
0.9-0.95	39
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9784	High Similarity	NPC185127
0.9433	High Similarity	NPC110067
0.9433	High Similarity	NPC34245
0.9433	High Similarity	NPC7439
0.9433	High Similarity	NPC256555
0.9433	High Similarity	NPC91492
0.9375	High Similarity	NPC48366
0.9353	High Similarity	NPC95162
0.9353	High Similarity	NPC20511
0.9353	High Similarity	NPC76336
0.9353	High Similarity	NPC139548
0.9353	High Similarity	NPC148835
0.9353	High Similarity	NPC52086
0.931	High Similarity	NPC30688
0.931	High Similarity	NPC176903
0.9286	High Similarity	NPC13067
0.9281	High Similarity	NPC126682
0.9281	High Similarity	NPC82271
0.9247	High Similarity	NPC294522
0.9247	High Similarity	NPC21184
0.9247	High Similarity	NPC120426
0.9247	High Similarity	NPC205727
0.9241	High Similarity	NPC139839
0.9172	High Similarity	NPC476347
0.9161	High Similarity	NPC236419
0.9137	High Similarity	NPC92830
0.9122	High Similarity	NPC163598
0.9122	High Similarity	NPC120774
0.9122	High Similarity	NPC264875
0.911	High Similarity	NPC187398
0.911	High Similarity	NPC476348
0.9078	High Similarity	NPC474886
0.9078	High Similarity	NPC38874
0.9065	High Similarity	NPC26673
0.9041	High Similarity	NPC15577
0.9028	High Similarity	NPC230157
0.9014	High Similarity	NPC164148
0.9014	High Similarity	NPC43500
0.9007	High Similarity	NPC284810
0.9	High Similarity	NPC111635
0.8993	High Similarity	NPC281558
0.8993	High Similarity	NPC137949
0.8936	High Similarity	NPC234865
0.8929	High Similarity	NPC277021
0.8921	High Similarity	NPC73738
0.8912	High Similarity	NPC178129
0.8897	High Similarity	NPC6568
0.8889	High Similarity	NPC300611
0.8873	High Similarity	NPC286843
0.8857	High Similarity	NPC245120
0.8849	High Similarity	NPC244799
0.8849	High Similarity	NPC240722
0.88	High Similarity	NPC213197
0.8794	High Similarity	NPC241341
0.8794	High Similarity	NPC36437
0.8794	High Similarity	NPC233018
0.8777	High Similarity	NPC27239
0.8777	High Similarity	NPC123127
0.8767	High Similarity	NPC138212
0.8741	High Similarity	NPC167517
0.8732	High Similarity	NPC106215
0.8732	High Similarity	NPC474600
0.8732	High Similarity	NPC309953
0.8723	High Similarity	NPC137669
0.8716	High Similarity	NPC40222
0.8716	High Similarity	NPC268515
0.8714	High Similarity	NPC214860
0.8684	High Similarity	NPC150442
0.8679	High Similarity	NPC280493
0.8667	High Similarity	NPC206264
0.8667	High Similarity	NPC313334
0.8667	High Similarity	NPC212670
0.8662	High Similarity	NPC229442
0.8662	High Similarity	NPC474810
0.8662	High Similarity	NPC168059
0.8658	High Similarity	NPC275125
0.8658	High Similarity	NPC97937
0.8658	High Similarity	NPC170239
0.8643	High Similarity	NPC45824
0.8627	High Similarity	NPC8712
0.8618	High Similarity	NPC169404
0.8618	High Similarity	NPC176186
0.8618	High Similarity	NPC53587
0.8611	High Similarity	NPC309031
0.8609	High Similarity	NPC114740
0.8601	High Similarity	NPC473054
0.86	High Similarity	NPC96294
0.86	High Similarity	NPC478237
0.8592	High Similarity	NPC202762
0.8592	High Similarity	NPC319969
0.8592	High Similarity	NPC86655
0.8592	High Similarity	NPC5423
0.8591	High Similarity	NPC287275
0.8591	High Similarity	NPC205361
0.859	High Similarity	NPC301089
0.8582	High Similarity	NPC19242
0.8582	High Similarity	NPC91291
0.8581	High Similarity	NPC471763
0.8571	High Similarity	NPC469564
0.8552	High Similarity	NPC126206
0.8552	High Similarity	NPC102904
0.8552	High Similarity	NPC107551
0.8552	High Similarity	NPC176051
0.8552	High Similarity	NPC276490
0.8552	High Similarity	NPC103976
0.8552	High Similarity	NPC326797
0.8552	High Similarity	NPC474282
0.8543	High Similarity	NPC475250
0.8543	High Similarity	NPC113790
0.8542	High Similarity	NPC472337
0.8542	High Similarity	NPC472521
0.8533	High Similarity	NPC41844
0.8531	High Similarity	NPC36661
0.8523	High Similarity	NPC125617
0.8523	High Similarity	NPC86069
0.8521	High Similarity	NPC147317
0.8521	High Similarity	NPC142530
0.8516	High Similarity	NPC245546
0.8516	High Similarity	NPC266960
0.8516	High Similarity	NPC43243
0.8511	High Similarity	NPC10225
0.8511	High Similarity	NPC58164
0.8506	High Similarity	NPC268484
0.8503	High Similarity	NPC224876
0.8503	High Similarity	NPC83375
0.85	High Similarity	NPC216836
0.85	High Similarity	NPC194841
0.8497	Intermediate Similarity	NPC215060
0.8497	Intermediate Similarity	NPC476352
0.8493	Intermediate Similarity	NPC245207
0.8493	Intermediate Similarity	NPC127218
0.8493	Intermediate Similarity	NPC25966
0.8493	Intermediate Similarity	NPC270256
0.8493	Intermediate Similarity	NPC319647
0.8491	Intermediate Similarity	NPC142614
0.8489	Intermediate Similarity	NPC58279
0.8489	Intermediate Similarity	NPC300326
0.8483	Intermediate Similarity	NPC471664
0.8483	Intermediate Similarity	NPC472334
0.8483	Intermediate Similarity	NPC471665
0.8483	Intermediate Similarity	NPC472336
0.8477	Intermediate Similarity	NPC93924
0.8472	Intermediate Similarity	NPC147030
0.8471	Intermediate Similarity	NPC130955
0.8467	Intermediate Similarity	NPC199928
0.8462	Intermediate Similarity	NPC127624
0.8462	Intermediate Similarity	NPC123954
0.8462	Intermediate Similarity	NPC101830
0.8462	Intermediate Similarity	NPC287979
0.8462	Intermediate Similarity	NPC161203
0.8462	Intermediate Similarity	NPC305663
0.8462	Intermediate Similarity	NPC176665
0.8462	Intermediate Similarity	NPC163524
0.8462	Intermediate Similarity	NPC203891
0.8462	Intermediate Similarity	NPC110070
0.8452	Intermediate Similarity	NPC201451
0.8452	Intermediate Similarity	NPC44079
0.8452	Intermediate Similarity	NPC26227
0.8451	Intermediate Similarity	NPC234488
0.8451	Intermediate Similarity	NPC311680
0.8451	Intermediate Similarity	NPC51840
0.8451	Intermediate Similarity	NPC299221
0.8446	Intermediate Similarity	NPC278469
0.8446	Intermediate Similarity	NPC472332
0.8446	Intermediate Similarity	NPC193722
0.8446	Intermediate Similarity	NPC472335
0.8442	Intermediate Similarity	NPC279989
0.8442	Intermediate Similarity	NPC55205
0.8442	Intermediate Similarity	NPC82325
0.8442	Intermediate Similarity	NPC223720
0.844	Intermediate Similarity	NPC474651
0.844	Intermediate Similarity	NPC474623
0.844	Intermediate Similarity	NPC109275
0.8438	Intermediate Similarity	NPC471823
0.8435	Intermediate Similarity	NPC267291
0.8425	Intermediate Similarity	NPC211549
0.8425	Intermediate Similarity	NPC105493
0.8425	Intermediate Similarity	NPC20796
0.8425	Intermediate Similarity	NPC276328
0.8425	Intermediate Similarity	NPC476171
0.8421	Intermediate Similarity	NPC107636
0.8421	Intermediate Similarity	NPC106138
0.8414	Intermediate Similarity	NPC470356
0.8414	Intermediate Similarity	NPC240915
0.8414	Intermediate Similarity	NPC474206
0.8414	Intermediate Similarity	NPC94750
0.8414	Intermediate Similarity	NPC195022
0.8414	Intermediate Similarity	NPC121812
0.8414	Intermediate Similarity	NPC252095
0.8414	Intermediate Similarity	NPC112939
0.8414	Intermediate Similarity	NPC112246
0.8411	Intermediate Similarity	NPC52740
0.8408	Intermediate Similarity	NPC105242
0.8408	Intermediate Similarity	NPC25495
0.8408	Intermediate Similarity	NPC18772
0.8408	Intermediate Similarity	NPC130894
0.8408	Intermediate Similarity	NPC143828
0.8408	Intermediate Similarity	NPC300943
0.8408	Intermediate Similarity	NPC176300
0.8408	Intermediate Similarity	NPC253634

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC231149 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	297
0.1-0.2	898
0.2-0.3	1857
0.3-0.4	2780
0.4-0.5	1683
0.5-0.6	1014
0.6-0.7	506
0.7-0.8	112
0.8-0.85	13
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8667	High Similarity	NPD1653	Approved
0.831	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD2801	Approved
0.8239	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD3817	Phase 2
0.8207	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD1613	Approved
0.8133	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD5402	Approved
0.8071	Intermediate Similarity	NPD422	Phase 1
0.8052	Intermediate Similarity	NPD1512	Approved
0.805	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD3882	Suspended
0.8	Intermediate Similarity	NPD3027	Phase 3
0.7975	Intermediate Similarity	NPD1934	Approved
0.7925	Intermediate Similarity	NPD1465	Phase 2
0.7922	Intermediate Similarity	NPD1511	Approved
0.7892	Intermediate Similarity	NPD5844	Phase 1
0.7818	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD6166	Phase 2
0.7818	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD7549	Discontinued
0.7798	Intermediate Similarity	NPD6797	Phase 2
0.7792	Intermediate Similarity	NPD6190	Approved
0.7778	Intermediate Similarity	NPD3225	Approved
0.7771	Intermediate Similarity	NPD5403	Approved
0.7756	Intermediate Similarity	NPD5401	Approved
0.7751	Intermediate Similarity	NPD7251	Discontinued
0.7727	Intermediate Similarity	NPD3750	Approved
0.7718	Intermediate Similarity	NPD4060	Phase 1
0.7708	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7808	Phase 3
0.7702	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6799	Approved
0.7692	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD7054	Approved
0.7669	Intermediate Similarity	NPD7075	Discontinued
0.7667	Intermediate Similarity	NPD5124	Phase 1
0.7667	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD1652	Phase 2
0.766	Intermediate Similarity	NPD1548	Phase 1
0.7647	Intermediate Similarity	NPD7266	Discontinued
0.7633	Intermediate Similarity	NPD7472	Approved
0.7619	Intermediate Similarity	NPD3818	Discontinued
0.7593	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD4908	Phase 1
0.755	Intermediate Similarity	NPD447	Suspended
0.755	Intermediate Similarity	NPD4340	Discontinued
0.755	Intermediate Similarity	NPD230	Phase 1
0.7545	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6233	Phase 2
0.7532	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6801	Discontinued
0.7529	Intermediate Similarity	NPD7074	Phase 3
0.7515	Intermediate Similarity	NPD919	Approved
0.75	Intermediate Similarity	NPD3018	Phase 2
0.7467	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD1610	Phase 2
0.741	Intermediate Similarity	NPD6234	Discontinued
0.7407	Intermediate Similarity	NPD6599	Discontinued
0.7403	Intermediate Similarity	NPD3748	Approved
0.74	Intermediate Similarity	NPD7095	Approved
0.7381	Intermediate Similarity	NPD6232	Discontinued
0.7379	Intermediate Similarity	NPD3496	Discontinued
0.7365	Intermediate Similarity	NPD5494	Approved
0.7355	Intermediate Similarity	NPD2935	Discontinued
0.7355	Intermediate Similarity	NPD1551	Phase 2
0.7351	Intermediate Similarity	NPD6798	Discontinued
0.7349	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD2983	Phase 2
0.7347	Intermediate Similarity	NPD2982	Phase 2
0.7321	Intermediate Similarity	NPD7199	Phase 2
0.7321	Intermediate Similarity	NPD1247	Approved
0.731	Intermediate Similarity	NPD3751	Discontinued
0.7301	Intermediate Similarity	NPD4380	Phase 2
0.7286	Intermediate Similarity	NPD228	Approved
0.7279	Intermediate Similarity	NPD2981	Phase 2
0.7278	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2861	Phase 2
0.7267	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7473	Discontinued
0.725	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4357	Discontinued
0.7248	Intermediate Similarity	NPD2797	Approved
0.7222	Intermediate Similarity	NPD5536	Phase 2
0.7222	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD37	Approved
0.7209	Intermediate Similarity	NPD7228	Approved
0.7208	Intermediate Similarity	NPD1933	Approved
0.7208	Intermediate Similarity	NPD6355	Discontinued
0.7186	Intermediate Similarity	NPD4966	Approved
0.7186	Intermediate Similarity	NPD4967	Phase 2
0.7186	Intermediate Similarity	NPD7768	Phase 2
0.7186	Intermediate Similarity	NPD4965	Approved
0.7179	Intermediate Similarity	NPD1510	Phase 2
0.7171	Intermediate Similarity	NPD4625	Phase 3
0.7169	Intermediate Similarity	NPD7819	Suspended
0.7152	Intermediate Similarity	NPD7411	Suspended
0.7152	Intermediate Similarity	NPD1549	Phase 2
0.7143	Intermediate Similarity	NPD1558	Phase 1
0.7133	Intermediate Similarity	NPD1203	Approved
0.7124	Intermediate Similarity	NPD3268	Approved
0.7114	Intermediate Similarity	NPD4749	Approved
0.7099	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD5762	Approved
0.7089	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD5763	Approved
0.7076	Intermediate Similarity	NPD3787	Discontinued
0.707	Intermediate Similarity	NPD4308	Phase 3
0.7063	Intermediate Similarity	NPD4628	Phase 3
0.7059	Intermediate Similarity	NPD5677	Discontinued
0.7056	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6559	Discontinued
0.7045	Intermediate Similarity	NPD7685	Pre-registration
0.7041	Intermediate Similarity	NPD3749	Approved
0.7032	Intermediate Similarity	NPD1240	Approved
0.7025	Intermediate Similarity	NPD2796	Approved
0.7018	Intermediate Similarity	NPD8127	Discontinued
0.7013	Intermediate Similarity	NPD1296	Phase 2
0.7	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD5535	Approved
0.6988	Remote Similarity	NPD4675	Approved
0.6988	Remote Similarity	NPD4678	Approved
0.6987	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD3540	Phase 1
0.698	Remote Similarity	NPD1091	Approved
0.698	Remote Similarity	NPD1535	Discovery
0.698	Remote Similarity	NPD1611	Approved
0.6978	Remote Similarity	NPD9697	Approved
0.6968	Remote Similarity	NPD4062	Phase 3
0.6966	Remote Similarity	NPD6671	Approved
0.6957	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD5089	Approved
0.6946	Remote Similarity	NPD5090	Approved
0.6944	Remote Similarity	NPD5283	Phase 1
0.6943	Remote Similarity	NPD1607	Approved
0.6936	Remote Similarity	NPD3926	Phase 2
0.6933	Remote Similarity	NPD9717	Approved
0.6933	Remote Similarity	NPD1481	Phase 2
0.6933	Remote Similarity	NPD9269	Phase 2
0.6929	Remote Similarity	NPD968	Approved
0.6928	Remote Similarity	NPD9494	Approved
0.6923	Remote Similarity	NPD4288	Approved
0.6923	Remote Similarity	NPD943	Approved
0.6918	Remote Similarity	NPD3539	Phase 1
0.6908	Remote Similarity	NPD3266	Approved
0.6908	Remote Similarity	NPD3267	Approved
0.6903	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD6674	Discontinued
0.689	Remote Similarity	NPD7447	Phase 1
0.6885	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1358	Approved
0.6867	Remote Similarity	NPD3686	Approved
0.6867	Remote Similarity	NPD3687	Approved
0.6855	Remote Similarity	NPD7033	Discontinued
0.6846	Remote Similarity	NPD4626	Approved
0.6846	Remote Similarity	NPD1778	Approved
0.6845	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6971	Discontinued
0.6829	Remote Similarity	NPD7213	Phase 3
0.6829	Remote Similarity	NPD7212	Phase 2
0.6828	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD3226	Approved
0.6824	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD1608	Approved
0.6815	Remote Similarity	NPD4307	Phase 2
0.6813	Remote Similarity	NPD6100	Approved
0.6813	Remote Similarity	NPD6099	Approved
0.681	Remote Similarity	NPD2219	Phase 1
0.6807	Remote Similarity	NPD920	Approved
0.68	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD2313	Discontinued
0.6795	Remote Similarity	NPD1048	Approved
0.6795	Remote Similarity	NPD411	Approved
0.679	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.679	Remote Similarity	NPD1243	Approved
0.6788	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD3536	Discontinued
0.6788	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD6832	Phase 2
0.6763	Remote Similarity	NPD4666	Phase 3
0.6761	Remote Similarity	NPD290	Approved
0.676	Remote Similarity	NPD7039	Approved
0.676	Remote Similarity	NPD7038	Approved
0.676	Remote Similarity	NPD7240	Approved
0.6755	Remote Similarity	NPD3705	Approved
0.675	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD8166	Discontinued
0.6748	Remote Similarity	NPD4110	Phase 3
0.6743	Remote Similarity	NPD5242	Approved
0.674	Remote Similarity	NPD8054	Approved

Structure

CID231149 OpenBabel06191716032D 26 29 0 0 0 0 0 0 0 0999 V2000 -3.4641 3.0000 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 5.1962 -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 6.0622 0.5000 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 0.0000 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 -1.7321 0.0000 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 -0.8660 1.5000 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 4.3301 1.5000 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 -2.5981 1.5000 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 6.0622 1.5000 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 5.1962 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 23 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281406
ChEMBL	CHEMBL508494
ZINC

Physicochemical Properties

Molecular Weight:	352.06
ALogP:	-0.4663
MLogP:	2.78
XLogP:	3.359
# Rotatable Bonds:	5
Polar Surface Area:	91.29
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

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