NPASS Natural Product

Natural Product: NPC281604

Natural Product ID:	NPC281604
Common Name:	Vulpinic Acid
IUPAC Name:	methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
Synonyms:	Vulpinic Acid
Molecular Formula:	C19H14O5
Standard InCHIKey:	OMZRMXULWNMRAE-BMRADRMJSA-N
Standard InCHI:	InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+
Canonical SMILES:	COC(=O)/C(=C1/OC(=O)C(=C1O)c1ccccc1)/c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO24047	Hydnellum suaveolens	Species	Thelephoraceae	Eukaryota	UNPD*
NPO24289	Arctodiaptomus salinus	Species	Diaptomidae	Eukaryota	UNPD*
NPO28079	Holothuria floridana	Species	Holothuriidae	Eukaryota	UNPD*
NPO23411	Pseudochlorodesmis furcellata	Species	Bryopsidaceae	Eukaryota	UNPD*
NPO23280	Cyclamen graecum	Species	Primulaceae	Eukaryota	UNPD*
NPO21616	Cyclosorus striatus	Species	Thelypteridaceae	Eukaryota	UNPD*
NPO23208	Pulveroboletus ravenelii	Species	Boletaceae	Eukaryota	UNPD*
NPO9592.1	Codonopsis foetens subsp. nervosa	Subspecies	Campanulaceae	Eukaryota	UNPD*
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	TM-MC*
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	TM-MC*
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	TM-MC*
NPO18928	Heimia myrtifolia	Species	Lythraceae	Eukaryota	UNPD*
NPO23543	Hypoxylon fuscum	Species	Xylariaceae	Eukaryota	UNPD*
NPO24003	Argemone alba	Species	Papaveraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
ED50	1
IC50	13
MIC	1
Others	7
Potency	3

Activity Type	# Activity
Individual Protein	8
Organism	9
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	20	ug/ml	12542354
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	218	ug/ml	12542354
NPT2	Others	Unspecified		IC50	>	10	ug/ml	12542354
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	223.9	nM	PubChem BioAssay data set
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PubChem BioAssay data set
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	4.9	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	0.35	%	23062825
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	Activity	=	14	%	10.1016/0305-1978(94)90001-9
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	Activity	=	0.32	ug	10.1016/0305-1978(94)90001-9
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	ED50	=	17.2	nM	10.1016/0305-1978(94)90001-9
NPT617	Organism	Danio rerio	Danio rerio	Activity	>=	40	%	23806111
NPT2	Others	Unspecified		IC50	>	100000	nM	23806111
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32000	nM	23806111
NPT1140	Organism	Escherichia coli ATCC 8739	Escherichia coli ATCC 8739	IC50	>	64000	nM	23806111
NPT2	Others	Unspecified		IC50	=	84000	nM	23806111
NPT2	Others	Unspecified		IC50	=	90000	nM	23806111
NPT2	Others	Unspecified		IC50	>	200000	nM	23806111
NPT2	Others	Unspecified		IC50	=	20500	nM	23806111
NPT2	Others	Unspecified		IC50	>	140000	nM	23806111
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	48500	nM	23806111
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	IC50	=	10200	nM	23806111
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	57.14	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	83.34	%	23571415
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		5	nM	PubChem BioAssay data set

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 NPC281604 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	142
0.1-0.2	636
0.2-0.3	1690
0.3-0.4	4184
0.4-0.5	8326
0.5-0.6	8353
0.6-0.7	6978
0.7-0.8	558
0.8-0.85	13
0.85-0.9	7
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9703	High Similarity	NPC156648
0.9216	High Similarity	NPC269644
0.8929	High Similarity	NPC280827
0.8929	High Similarity	NPC243059
0.8812	High Similarity	NPC270654
0.875	High Similarity	NPC471033
0.875	High Similarity	NPC311091
0.8624	High Similarity	NPC474314
0.8519	High Similarity	NPC474364
0.8455	Intermediate Similarity	NPC158282
0.8407	Intermediate Similarity	NPC128249
0.8305	Intermediate Similarity	NPC14141
0.8241	Intermediate Similarity	NPC269457
0.8224	Intermediate Similarity	NPC91820
0.8224	Intermediate Similarity	NPC82426
0.8167	Intermediate Similarity	NPC88403
0.8142	Intermediate Similarity	NPC87069
0.8083	Intermediate Similarity	NPC288945
0.8056	Intermediate Similarity	NPC160382
0.8053	Intermediate Similarity	NPC272524
0.8053	Intermediate Similarity	NPC17693
0.8037	Intermediate Similarity	NPC42211
0.7967	Intermediate Similarity	NPC217431
0.7965	Intermediate Similarity	NPC474689
0.7946	Intermediate Similarity	NPC79543
0.7944	Intermediate Similarity	NPC118343
0.7941	Intermediate Similarity	NPC9822
0.7921	Intermediate Similarity	NPC96625
0.7909	Intermediate Similarity	NPC209632
0.789	Intermediate Similarity	NPC301943
0.789	Intermediate Similarity	NPC474365
0.7864	Intermediate Similarity	NPC213156
0.7864	Intermediate Similarity	NPC240108
0.7851	Intermediate Similarity	NPC473942
0.785	Intermediate Similarity	NPC154517
0.785	Intermediate Similarity	NPC135951
0.7845	Intermediate Similarity	NPC296526
0.7838	Intermediate Similarity	NPC136962
0.7838	Intermediate Similarity	NPC37622
0.7838	Intermediate Similarity	NPC30594
0.7838	Intermediate Similarity	NPC477251
0.7838	Intermediate Similarity	NPC51174
0.7826	Intermediate Similarity	NPC474363
0.7826	Intermediate Similarity	NPC308744
0.7818	Intermediate Similarity	NPC114594
0.7818	Intermediate Similarity	NPC280616
0.7818	Intermediate Similarity	NPC171831
0.7818	Intermediate Similarity	NPC242913
0.7807	Intermediate Similarity	NPC234376
0.7787	Intermediate Similarity	NPC246166
0.7778	Intermediate Similarity	NPC80115
0.7778	Intermediate Similarity	NPC325497
0.7778	Intermediate Similarity	NPC474308
0.7759	Intermediate Similarity	NPC474685
0.7759	Intermediate Similarity	NPC210092
0.7757	Intermediate Similarity	NPC249912
0.7757	Intermediate Similarity	NPC103048
0.7757	Intermediate Similarity	NPC92754
0.7757	Intermediate Similarity	NPC289201
0.7757	Intermediate Similarity	NPC276775
0.7739	Intermediate Similarity	NPC265002
0.7736	Intermediate Similarity	NPC130398
0.7731	Intermediate Similarity	NPC264976
0.7724	Intermediate Similarity	NPC79608
0.7723	Intermediate Similarity	NPC294134
0.7719	Intermediate Similarity	NPC260818
0.7719	Intermediate Similarity	NPC476003
0.7719	Intermediate Similarity	NPC474157
0.7705	Intermediate Similarity	NPC471466
0.77	Intermediate Similarity	NPC288903
0.7699	Intermediate Similarity	NPC269023
0.7699	Intermediate Similarity	NPC85493
0.7699	Intermediate Similarity	NPC40178
0.7699	Intermediate Similarity	NPC99846
0.7699	Intermediate Similarity	NPC469636
0.7685	Intermediate Similarity	NPC35448
0.7685	Intermediate Similarity	NPC78701
0.7685	Intermediate Similarity	NPC225060
0.7685	Intermediate Similarity	NPC179411
0.7685	Intermediate Similarity	NPC175852
0.7685	Intermediate Similarity	NPC160548
0.7685	Intermediate Similarity	NPC210529
0.7679	Intermediate Similarity	NPC37115
0.7679	Intermediate Similarity	NPC472316
0.7679	Intermediate Similarity	NPC475203
0.7679	Intermediate Similarity	NPC474376
0.7679	Intermediate Similarity	NPC472315
0.7672	Intermediate Similarity	NPC153053
0.7664	Intermediate Similarity	NPC12695
0.7656	Intermediate Similarity	NPC202743
0.7652	Intermediate Similarity	NPC321852
0.7647	Intermediate Similarity	NPC293424
0.7642	Intermediate Similarity	NPC261181
0.7642	Intermediate Similarity	NPC34243
0.7642	Intermediate Similarity	NPC23453
0.7634	Intermediate Similarity	NPC86087
0.7632	Intermediate Similarity	NPC174099
0.7619	Intermediate Similarity	NPC119631
0.7615	Intermediate Similarity	NPC146351
0.7615	Intermediate Similarity	NPC203925
0.7611	Intermediate Similarity	NPC47536
0.7611	Intermediate Similarity	NPC277788
0.7611	Intermediate Similarity	NPC20485
0.7607	Intermediate Similarity	NPC474408
0.7589	Intermediate Similarity	NPC105899
0.7586	Intermediate Similarity	NPC161611
0.7586	Intermediate Similarity	NPC128368
0.7586	Intermediate Similarity	NPC474176
0.7583	Intermediate Similarity	NPC204784
0.7581	Intermediate Similarity	NPC476033
0.7581	Intermediate Similarity	NPC236405
0.7578	Intermediate Similarity	NPC173034
0.7568	Intermediate Similarity	NPC234305
0.7568	Intermediate Similarity	NPC60679
0.7568	Intermediate Similarity	NPC329556
0.7568	Intermediate Similarity	NPC255676
0.7565	Intermediate Similarity	NPC183700
0.7563	Intermediate Similarity	NPC469574
0.7559	Intermediate Similarity	NPC17567
0.7549	Intermediate Similarity	NPC123476
0.7549	Intermediate Similarity	NPC53299
0.7547	Intermediate Similarity	NPC77273
0.7545	Intermediate Similarity	NPC70624
0.7544	Intermediate Similarity	NPC83628
0.7544	Intermediate Similarity	NPC17417
0.7544	Intermediate Similarity	NPC475282
0.7544	Intermediate Similarity	NPC10251
0.7544	Intermediate Similarity	NPC265407
0.7542	Intermediate Similarity	NPC51345
0.754	Intermediate Similarity	NPC79332
0.754	Intermediate Similarity	NPC2596
0.7525	Intermediate Similarity	NPC285773
0.7523	Intermediate Similarity	NPC229242
0.7522	Intermediate Similarity	NPC119271
0.7521	Intermediate Similarity	NPC172525
0.7521	Intermediate Similarity	NPC307651
0.752	Intermediate Similarity	NPC474476
0.75	Intermediate Similarity	NPC89630
0.75	Intermediate Similarity	NPC31786
0.75	Intermediate Similarity	NPC477250
0.75	Intermediate Similarity	NPC295664
0.7481	Intermediate Similarity	NPC90431
0.7479	Intermediate Similarity	NPC190298
0.7479	Intermediate Similarity	NPC19290
0.7478	Intermediate Similarity	NPC234639
0.7478	Intermediate Similarity	NPC273837
0.7478	Intermediate Similarity	NPC251854
0.7478	Intermediate Similarity	NPC214067
0.7478	Intermediate Similarity	NPC196246
0.7478	Intermediate Similarity	NPC93084
0.7477	Intermediate Similarity	NPC25458
0.7463	Intermediate Similarity	NPC182475
0.7462	Intermediate Similarity	NPC248150
0.7458	Intermediate Similarity	NPC469509
0.7456	Intermediate Similarity	NPC56493
0.7456	Intermediate Similarity	NPC470391
0.7455	Intermediate Similarity	NPC217621
0.7453	Intermediate Similarity	NPC472319
0.7453	Intermediate Similarity	NPC317645
0.744	Intermediate Similarity	NPC4164
0.7436	Intermediate Similarity	NPC48525
0.7434	Intermediate Similarity	NPC127676
0.7434	Intermediate Similarity	NPC472919
0.7431	Intermediate Similarity	NPC253423
0.7429	Intermediate Similarity	NPC173443
0.7426	Intermediate Similarity	NPC99240
0.7417	Intermediate Similarity	NPC76308
0.7417	Intermediate Similarity	NPC45104
0.7417	Intermediate Similarity	NPC325295
0.7414	Intermediate Similarity	NPC305912
0.7414	Intermediate Similarity	NPC1082
0.7414	Intermediate Similarity	NPC210089
0.7414	Intermediate Similarity	NPC477247
0.7411	Intermediate Similarity	NPC89886
0.7407	Intermediate Similarity	NPC5472
0.7405	Intermediate Similarity	NPC311742
0.7404	Intermediate Similarity	NPC322387
0.7404	Intermediate Similarity	NPC89377
0.7404	Intermediate Similarity	NPC286608
0.7404	Intermediate Similarity	NPC169050
0.7402	Intermediate Similarity	NPC301857
0.7395	Intermediate Similarity	NPC216387
0.7395	Intermediate Similarity	NPC471616
0.7395	Intermediate Similarity	NPC149691
0.7391	Intermediate Similarity	NPC31274
0.7391	Intermediate Similarity	NPC469511
0.7391	Intermediate Similarity	NPC206341
0.7385	Intermediate Similarity	NPC38420
0.7385	Intermediate Similarity	NPC136608
0.7385	Intermediate Similarity	NPC155209
0.7385	Intermediate Similarity	NPC168799
0.7381	Intermediate Similarity	NPC84076
0.7381	Intermediate Similarity	NPC303680
0.7381	Intermediate Similarity	NPC114096
0.7381	Intermediate Similarity	NPC90128
0.7377	Intermediate Similarity	NPC474223
0.7377	Intermediate Similarity	NPC988
0.7377	Intermediate Similarity	NPC233282
0.7377	Intermediate Similarity	NPC289432
0.7377	Intermediate Similarity	NPC474874

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC281604 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	141
0.1-0.2	662
0.2-0.3	1052
0.3-0.4	2394
0.4-0.5	2763
0.5-0.6	1550
0.6-0.7	492
0.7-0.8	104
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8559	High Similarity	NPD690	Clinical (unspecified phase)
0.8491	Intermediate Similarity	NPD5909	Discontinued
0.844	Intermediate Similarity	NPD2067	Discontinued
0.7944	Intermediate Similarity	NPD1238	Approved
0.7759	Intermediate Similarity	NPD2629	Approved
0.7712	Intermediate Similarity	NPD2347	Approved
0.7685	Intermediate Similarity	NPD9495	Approved
0.7664	Intermediate Similarity	NPD1989	Approved
0.7642	Intermediate Similarity	NPD1202	Approved
0.7627	Intermediate Similarity	NPD694	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD2066	Phase 3
0.7568	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD1930	Approved
0.7568	Intermediate Similarity	NPD1929	Approved
0.7568	Intermediate Similarity	NPD6647	Phase 2
0.7565	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD2182	Approved
0.7525	Intermediate Similarity	NPD9491	Approved
0.75	Intermediate Similarity	NPD164	Approved
0.7477	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD4136	Approved
0.7459	Intermediate Similarity	NPD4135	Approved
0.7459	Intermediate Similarity	NPD4106	Approved
0.7455	Intermediate Similarity	NPD7798	Approved
0.7453	Intermediate Similarity	NPD1239	Approved
0.7438	Intermediate Similarity	NPD4105	Approved
0.7438	Intermediate Similarity	NPD4102	Approved
0.7404	Intermediate Similarity	NPD1282	Approved
0.7391	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD5305	Approved
0.7377	Intermediate Similarity	NPD5306	Approved
0.7358	Intermediate Similarity	NPD9258	Approved
0.7358	Intermediate Similarity	NPD9256	Approved
0.7355	Intermediate Similarity	NPD1894	Discontinued
0.735	Intermediate Similarity	NPD969	Suspended
0.7345	Intermediate Similarity	NPD1237	Approved
0.7302	Intermediate Similarity	NPD2797	Approved
0.73	Intermediate Similarity	NPD9490	Approved
0.7287	Intermediate Similarity	NPD6798	Discontinued
0.7281	Intermediate Similarity	NPD5048	Discontinued
0.7273	Intermediate Similarity	NPD1565	Approved
0.7273	Intermediate Similarity	NPD1564	Approved
0.7273	Intermediate Similarity	NPD1566	Phase 3
0.7264	Intermediate Similarity	NPD800	Approved
0.7258	Intermediate Similarity	NPD6287	Discontinued
0.7258	Intermediate Similarity	NPD4806	Approved
0.7258	Intermediate Similarity	NPD4807	Approved
0.7252	Intermediate Similarity	NPD6355	Discontinued
0.725	Intermediate Similarity	NPD4198	Discontinued
0.7248	Intermediate Similarity	NPD1693	Approved
0.7248	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD6233	Phase 2
0.7231	Intermediate Similarity	NPD4062	Phase 3
0.7213	Intermediate Similarity	NPD9545	Approved
0.7207	Intermediate Similarity	NPD5926	Approved
0.7206	Intermediate Similarity	NPD4628	Phase 3
0.72	Intermediate Similarity	NPD1481	Phase 2
0.7196	Intermediate Similarity	NPD1090	Approved
0.7196	Intermediate Similarity	NPD1089	Approved
0.7196	Intermediate Similarity	NPD1086	Approved
0.719	Intermediate Similarity	NPD9493	Approved
0.7188	Intermediate Similarity	NPD5204	Approved
0.7174	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD1932	Approved
0.7167	Intermediate Similarity	NPD5951	Approved
0.7165	Intermediate Similarity	NPD1203	Approved
0.7157	Intermediate Similarity	NPD226	Approved
0.7156	Intermediate Similarity	NPD1563	Approved
0.7154	Intermediate Similarity	NPD3268	Approved
0.7154	Intermediate Similarity	NPD3764	Approved
0.7143	Intermediate Similarity	NPD9257	Approved
0.7143	Intermediate Similarity	NPD9259	Approved
0.7132	Intermediate Similarity	NPD6832	Phase 2
0.712	Intermediate Similarity	NPD1535	Discovery
0.7103	Intermediate Similarity	NPD689	Discontinued
0.7097	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1241	Discontinued
0.7075	Intermediate Similarity	NPD1087	Approved
0.7064	Intermediate Similarity	NPD1088	Approved
0.7063	Intermediate Similarity	NPD1608	Approved
0.7063	Intermediate Similarity	NPD9717	Approved
0.7059	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD3847	Discontinued
0.7037	Intermediate Similarity	NPD3672	Approved
0.7037	Intermediate Similarity	NPD3673	Approved
0.7031	Intermediate Similarity	NPD2160	Approved
0.7031	Intermediate Similarity	NPD3266	Approved
0.7031	Intermediate Similarity	NPD2625	Approved
0.7031	Intermediate Similarity	NPD2628	Approved
0.7031	Intermediate Similarity	NPD2626	Approved
0.7031	Intermediate Similarity	NPD2627	Approved
0.7031	Intermediate Similarity	NPD3267	Approved
0.7031	Intermediate Similarity	NPD2159	Approved
0.703	Intermediate Similarity	NPD225	Approved
0.703	Intermediate Similarity	NPD227	Approved
0.7023	Intermediate Similarity	NPD2313	Discontinued
0.7023	Intermediate Similarity	NPD4621	Approved
0.7023	Intermediate Similarity	NPD4619	Approved
0.7019	Intermediate Similarity	NPD3971	Phase 1
0.7009	Intermediate Similarity	NPD1358	Approved
0.7	Intermediate Similarity	NPD5202	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4617	Approved
0.7	Intermediate Similarity	NPD5203	Approved
0.7	Intermediate Similarity	NPD4620	Approved
0.7	Intermediate Similarity	NPD5201	Approved
0.6992	Remote Similarity	NPD1933	Approved
0.6977	Remote Similarity	NPD2788	Approved
0.6977	Remote Similarity	NPD5647	Approved
0.6963	Remote Similarity	NPD4308	Phase 3
0.696	Remote Similarity	NPD17	Approved
0.6957	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD3225	Approved
0.6953	Remote Similarity	NPD1283	Approved
0.6953	Remote Similarity	NPD5667	Approved
0.6949	Remote Similarity	NPD2329	Discontinued
0.6947	Remote Similarity	NPD7008	Discontinued
0.6944	Remote Similarity	NPD5346	Phase 2
0.6944	Remote Similarity	NPD5347	Phase 2
0.6929	Remote Similarity	NPD6799	Approved
0.6916	Remote Similarity	NPD4793	Discontinued
0.6912	Remote Similarity	NPD2935	Discontinued
0.6906	Remote Similarity	NPD2354	Approved
0.6894	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD4234	Approved
0.6891	Remote Similarity	NPD4233	Approved
0.6884	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.686	Remote Similarity	NPD5535	Approved
0.685	Remote Similarity	NPD1281	Approved
0.6846	Remote Similarity	NPD2798	Approved
0.6838	Remote Similarity	NPD2799	Discontinued
0.6825	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD1876	Approved
0.6818	Remote Similarity	NPD7095	Approved
0.6803	Remote Similarity	NPD2650	Approved
0.6803	Remote Similarity	NPD2652	Approved
0.6797	Remote Similarity	NPD3972	Approved
0.6794	Remote Similarity	NPD3663	Approved
0.6794	Remote Similarity	NPD3661	Approved
0.6794	Remote Similarity	NPD3664	Approved
0.6794	Remote Similarity	NPD3662	Phase 3
0.6791	Remote Similarity	NPD5121	Approved
0.6791	Remote Similarity	NPD6311	Approved
0.6791	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD5120	Approved
0.6791	Remote Similarity	NPD6309	Approved
0.6791	Remote Similarity	NPD4307	Phase 2
0.6791	Remote Similarity	NPD5119	Approved
0.6791	Remote Similarity	NPD6310	Approved
0.6783	Remote Similarity	NPD5403	Approved
0.678	Remote Similarity	NPD3134	Approved
0.6772	Remote Similarity	NPD3496	Discontinued
0.6761	Remote Similarity	NPD5401	Approved
0.675	Remote Similarity	NPD5237	Approved
0.675	Remote Similarity	NPD5239	Approved
0.675	Remote Similarity	NPD5240	Approved
0.675	Remote Similarity	NPD5236	Approved
0.675	Remote Similarity	NPD5235	Approved
0.6746	Remote Similarity	NPD5585	Approved
0.6741	Remote Similarity	NPD447	Suspended
0.6741	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6741	Remote Similarity	NPD4340	Discontinued
0.6739	Remote Similarity	NPD2353	Approved
0.6739	Remote Similarity	NPD2346	Discontinued
0.6739	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD9716	Approved
0.6731	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD9264	Approved
0.6723	Remote Similarity	NPD9267	Approved
0.6723	Remote Similarity	NPD9263	Approved
0.6721	Remote Similarity	NPD5277	Phase 2
0.6721	Remote Similarity	NPD7094	Approved
0.6721	Remote Similarity	NPD6858	Approved
0.672	Remote Similarity	NPD5536	Phase 2
0.6719	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD7033	Discontinued
0.6714	Remote Similarity	NPD8166	Discontinued
0.6713	Remote Similarity	NPD5049	Phase 3
0.6694	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD2198	Approved
0.6692	Remote Similarity	NPD2199	Approved
0.6691	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD4534	Discontinued
0.6691	Remote Similarity	NPD5958	Discontinued
0.6691	Remote Similarity	NPD6653	Approved
0.669	Remote Similarity	NPD3455	Phase 2
0.6667	Remote Similarity	NPD1877	Discontinued
0.6667	Remote Similarity	NPD4060	Phase 1
0.6667	Remote Similarity	NPD2438	Suspended
0.6667	Remote Similarity	NPD74	Approved
0.6667	Remote Similarity	NPD9266	Approved
0.6667	Remote Similarity	NPD1501	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6010	Discontinued
0.6667	Remote Similarity	NPD1551	Phase 2
0.6667	Remote Similarity	NPD3887	Approved

Structure

CID281604 OpenBabel06191716092D 24 26 0 0 0 0 0 0 0 0999 V2000 0.1045 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 2.9945 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 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54690323
ChEMBL	CHEMBL463212
ZINC

Physicochemical Properties

Molecular Weight:	322.08
ALogP:	-0.5454
MLogP:	3
XLogP:	6.984
# Rotatable Bonds:	6
Polar Surface Area:	72.83
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	24

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