NPASS Natural Product

Natural Product: NPC77089

Natural Product ID:	NPC77089
Common Name:	Deoxynivalenol
IUPAC Name:
Synonyms:	Deoxynivalenol
Molecular Formula:	C15H20O6
Standard InCHIKey:	LINOMUASTDIRTM-QGRHZQQGSA-N
Standard InCHI:	InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
Canonical SMILES:	OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0001277;BGC0001278 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28547	Arthrocnemum glaucum	Species	Chenopodiaceae	Eukaryota	UNPD*
NPO28249	Macaranga pleiostemon	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO28692	Pteris undulata	Species	Pteridaceae	Eukaryota	UNPD*
NPO28657	Incarvillea mairei	Species	Bignoniaceae	Eukaryota	UNPD*
NPO28237	Miconia langsdorffii	Species	Melastomataceae	Eukaryota	UNPD*
NPO27977	Crotalaria verrucosa	Species	Fabaceae	Eukaryota	UNPD*
NPO29355	Asaemia axillaris	Species	Asteraceae	Eukaryota	UNPD*
NPO20735	Aconitum balfourii	Species	Ranunculaceae	Eukaryota	UNPD*
NPO27920	Piper kwashoense	Species	Piperaceae	Eukaryota	UNPD*
NPO28355	Pseudocyphellaria crocata	Species	Lobariaceae	Eukaryota	UNPD*
NPO24825	Colchicum bulbocodium	Species	Colchicaceae	Eukaryota	UNPD*
NPO28285	Taxus harringtonia	Species	Taxaceae	Eukaryota	UNPD*
NPO28673	Cucumaria echinata	Species	Cucumariidae	Eukaryota	UNPD*
NPO28075	Crataegus sanguinea	Species	Rosaceae	Eukaryota	UNPD*
NPO23154	Paysonia grandiflora	Species	Brassicaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
EC50	1
ED50	1
LD50	2
Others	3

Activity Type	# Activity
Cell Line	1
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	EC50	=	1010	nM	18327910
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	70	mg/kg	18327910
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	4		18327910
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Ratio	=	5.7		19586689
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Activity	=	5.7		19586689
NPT1339	Organism	Arabidopsis thaliana	Arabidopsis thaliana	LD50	=	0.023	nM	17630765
NPT1339	Organism	Arabidopsis thaliana	Arabidopsis thaliana	ED50	=	3.8	nM	17630765

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 NPC77089 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	157
0.1-0.2	972
0.2-0.3	3039
0.3-0.4	5351
0.4-0.5	10552
0.5-0.6	5654
0.6-0.7	4145
0.7-0.8	974
0.8-0.85	38
0.85-0.9	4
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.95	High Similarity	NPC123505
0.9143	High Similarity	NPC41551
0.9143	High Similarity	NPC50223
0.8667	High Similarity	NPC169843
0.8545	High Similarity	NPC101965
0.8545	High Similarity	NPC101400
0.8519	High Similarity	NPC187876
0.8455	Intermediate Similarity	NPC98038
0.8455	Intermediate Similarity	NPC313921
0.8426	Intermediate Similarity	NPC10150
0.8407	Intermediate Similarity	NPC475130
0.8407	Intermediate Similarity	NPC474286
0.8365	Intermediate Similarity	NPC212465
0.8365	Intermediate Similarity	NPC177232
0.8304	Intermediate Similarity	NPC305044
0.8304	Intermediate Similarity	NPC265290
0.8286	Intermediate Similarity	NPC79631
0.8246	Intermediate Similarity	NPC475401
0.8224	Intermediate Similarity	NPC260809
0.8224	Intermediate Similarity	NPC474783
0.8198	Intermediate Similarity	NPC474750
0.8174	Intermediate Similarity	NPC477092
0.8158	Intermediate Similarity	NPC475305
0.8131	Intermediate Similarity	NPC475956
0.8131	Intermediate Similarity	NPC252242
0.8103	Intermediate Similarity	NPC79579
0.8077	Intermediate Similarity	NPC240838
0.8073	Intermediate Similarity	NPC93026
0.8073	Intermediate Similarity	NPC265502
0.8073	Intermediate Similarity	NPC29389
0.8073	Intermediate Similarity	NPC469960
0.8056	Intermediate Similarity	NPC473624
0.8053	Intermediate Similarity	NPC317210
0.8039	Intermediate Similarity	NPC197107
0.8037	Intermediate Similarity	NPC26557
0.8034	Intermediate Similarity	NPC471999
0.8034	Intermediate Similarity	NPC472000
0.8034	Intermediate Similarity	NPC472001
0.8019	Intermediate Similarity	NPC474957
0.8019	Intermediate Similarity	NPC79449
0.8018	Intermediate Similarity	NPC471400
0.8	Intermediate Similarity	NPC108682
0.8	Intermediate Similarity	NPC472263
0.8	Intermediate Similarity	NPC469959
0.8	Intermediate Similarity	NPC469957
0.7963	Intermediate Similarity	NPC214714
0.7963	Intermediate Similarity	NPC200672
0.7963	Intermediate Similarity	NPC475986
0.7946	Intermediate Similarity	NPC5103
0.7931	Intermediate Similarity	NPC153440
0.7925	Intermediate Similarity	NPC476057
0.7925	Intermediate Similarity	NPC347923
0.7925	Intermediate Similarity	NPC182811
0.7909	Intermediate Similarity	NPC54737
0.7895	Intermediate Similarity	NPC194100
0.789	Intermediate Similarity	NPC232515
0.7876	Intermediate Similarity	NPC317107
0.7876	Intermediate Similarity	NPC475495
0.787	Intermediate Similarity	NPC207885
0.7869	Intermediate Similarity	NPC470880
0.7863	Intermediate Similarity	NPC5292
0.7851	Intermediate Similarity	NPC473253
0.785	Intermediate Similarity	NPC274458
0.7826	Intermediate Similarity	NPC326542
0.7826	Intermediate Similarity	NPC178289
0.7826	Intermediate Similarity	NPC238667
0.7818	Intermediate Similarity	NPC258532
0.7815	Intermediate Similarity	NPC107493
0.7807	Intermediate Similarity	NPC475277
0.7807	Intermediate Similarity	NPC477093
0.7807	Intermediate Similarity	NPC473522
0.7807	Intermediate Similarity	NPC126691
0.7807	Intermediate Similarity	NPC317687
0.7797	Intermediate Similarity	NPC474585
0.7788	Intermediate Similarity	NPC475441
0.7788	Intermediate Similarity	NPC206595
0.7788	Intermediate Similarity	NPC99760
0.7788	Intermediate Similarity	NPC76084
0.776	Intermediate Similarity	NPC471234
0.7759	Intermediate Similarity	NPC190286
0.7759	Intermediate Similarity	NPC148458
0.775	Intermediate Similarity	NPC469789
0.7742	Intermediate Similarity	NPC471855
0.7739	Intermediate Similarity	NPC469454
0.7739	Intermediate Similarity	NPC469463
0.7739	Intermediate Similarity	NPC469496
0.7731	Intermediate Similarity	NPC310511
0.7731	Intermediate Similarity	NPC46570
0.7719	Intermediate Similarity	NPC179798
0.7719	Intermediate Similarity	NPC304180
0.7714	Intermediate Similarity	NPC125180
0.7712	Intermediate Similarity	NPC305260
0.7712	Intermediate Similarity	NPC475041
0.7712	Intermediate Similarity	NPC270850
0.7706	Intermediate Similarity	NPC112613
0.7706	Intermediate Similarity	NPC476270
0.7706	Intermediate Similarity	NPC471401
0.7705	Intermediate Similarity	NPC473265
0.7705	Intermediate Similarity	NPC287423
0.7699	Intermediate Similarity	NPC59489
0.7699	Intermediate Similarity	NPC101018
0.7699	Intermediate Similarity	NPC139838
0.7699	Intermediate Similarity	NPC470257
0.7692	Intermediate Similarity	NPC239273
0.7692	Intermediate Similarity	NPC474518
0.7686	Intermediate Similarity	NPC81736
0.7686	Intermediate Similarity	NPC172154
0.7685	Intermediate Similarity	NPC109556
0.7685	Intermediate Similarity	NPC222303
0.7685	Intermediate Similarity	NPC65700
0.7679	Intermediate Similarity	NPC204884
0.7679	Intermediate Similarity	NPC144459
0.7679	Intermediate Similarity	NPC470192
0.7661	Intermediate Similarity	NPC213634
0.7658	Intermediate Similarity	NPC474741
0.7652	Intermediate Similarity	NPC100267
0.7652	Intermediate Similarity	NPC475524
0.7652	Intermediate Similarity	NPC207251
0.7647	Intermediate Similarity	NPC472004
0.7636	Intermediate Similarity	NPC70369
0.7636	Intermediate Similarity	NPC478176
0.7636	Intermediate Similarity	NPC118405
0.7627	Intermediate Similarity	NPC257457
0.7627	Intermediate Similarity	NPC311554
0.7623	Intermediate Similarity	NPC293112
0.7615	Intermediate Similarity	NPC471381
0.7615	Intermediate Similarity	NPC13743
0.7615	Intermediate Similarity	NPC98813
0.7611	Intermediate Similarity	NPC329417
0.7611	Intermediate Similarity	NPC65941
0.7611	Intermediate Similarity	NPC322903
0.7611	Intermediate Similarity	NPC472825
0.7607	Intermediate Similarity	NPC298278
0.7603	Intermediate Similarity	NPC11895
0.7603	Intermediate Similarity	NPC120724
0.7589	Intermediate Similarity	NPC314244
0.7589	Intermediate Similarity	NPC243998
0.7586	Intermediate Similarity	NPC287075
0.7586	Intermediate Similarity	NPC73300
0.7586	Intermediate Similarity	NPC108721
0.7586	Intermediate Similarity	NPC56448
0.7583	Intermediate Similarity	NPC67569
0.7581	Intermediate Similarity	NPC471407
0.757	Intermediate Similarity	NPC270013
0.757	Intermediate Similarity	NPC14961
0.7568	Intermediate Similarity	NPC472747
0.7568	Intermediate Similarity	NPC475871
0.7568	Intermediate Similarity	NPC472750
0.7568	Intermediate Similarity	NPC311612
0.7568	Intermediate Similarity	NPC474775
0.7568	Intermediate Similarity	NPC475945
0.7563	Intermediate Similarity	NPC472667
0.7563	Intermediate Similarity	NPC61520
0.7563	Intermediate Similarity	NPC473203
0.7563	Intermediate Similarity	NPC9674
0.7563	Intermediate Similarity	NPC476529
0.7563	Intermediate Similarity	NPC475775
0.7563	Intermediate Similarity	NPC19028
0.7561	Intermediate Similarity	NPC470882
0.7561	Intermediate Similarity	NPC152091
0.7547	Intermediate Similarity	NPC212486
0.7547	Intermediate Similarity	NPC61275
0.7545	Intermediate Similarity	NPC477356
0.7545	Intermediate Similarity	NPC150923
0.7544	Intermediate Similarity	NPC471934
0.7544	Intermediate Similarity	NPC87335
0.7544	Intermediate Similarity	NPC214644
0.7541	Intermediate Similarity	NPC24651
0.7541	Intermediate Similarity	NPC473255
0.7541	Intermediate Similarity	NPC8374
0.7541	Intermediate Similarity	NPC8369
0.7523	Intermediate Similarity	NPC300584
0.7523	Intermediate Similarity	NPC477355
0.7523	Intermediate Similarity	NPC222011
0.7523	Intermediate Similarity	NPC473326
0.7523	Intermediate Similarity	NPC470541
0.7522	Intermediate Similarity	NPC220229
0.7522	Intermediate Similarity	NPC475060
0.7522	Intermediate Similarity	NPC83744
0.7522	Intermediate Similarity	NPC58370
0.7522	Intermediate Similarity	NPC43285
0.7521	Intermediate Similarity	NPC269642
0.7521	Intermediate Similarity	NPC470265
0.7521	Intermediate Similarity	NPC23786
0.7521	Intermediate Similarity	NPC170538
0.7521	Intermediate Similarity	NPC222688
0.75	Intermediate Similarity	NPC221144
0.75	Intermediate Similarity	NPC236217
0.75	Intermediate Similarity	NPC107338
0.75	Intermediate Similarity	NPC296950
0.75	Intermediate Similarity	NPC143755
0.75	Intermediate Similarity	NPC94337
0.75	Intermediate Similarity	NPC472748
0.75	Intermediate Similarity	NPC109607
0.75	Intermediate Similarity	NPC474370
0.748	Intermediate Similarity	NPC473635
0.748	Intermediate Similarity	NPC222307
0.748	Intermediate Similarity	NPC159499
0.748	Intermediate Similarity	NPC470973
0.748	Intermediate Similarity	NPC15095

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC77089 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	1525
0.2-0.3	3841
0.3-0.4	2392
0.4-0.5	767
0.5-0.6	222
0.6-0.7	182
0.7-0.8	60
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.75	Intermediate Similarity	NPD6319	Approved
0.7478	Intermediate Similarity	NPD4634	Approved
0.7436	Intermediate Similarity	NPD4632	Approved
0.7355	Intermediate Similarity	NPD6054	Approved
0.7328	Intermediate Similarity	NPD6371	Approved
0.7321	Intermediate Similarity	NPD5211	Phase 2
0.7297	Intermediate Similarity	NPD5286	Approved
0.7297	Intermediate Similarity	NPD5285	Approved
0.7297	Intermediate Similarity	NPD4696	Approved
0.7295	Intermediate Similarity	NPD6015	Approved
0.7295	Intermediate Similarity	NPD6016	Approved
0.7273	Intermediate Similarity	NPD4755	Approved
0.725	Intermediate Similarity	NPD7115	Discovery
0.7236	Intermediate Similarity	NPD5988	Approved
0.7236	Intermediate Similarity	NPD6370	Approved
0.7217	Intermediate Similarity	NPD6412	Phase 2
0.7217	Intermediate Similarity	NPD5697	Approved
0.7217	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD6059	Approved
0.7203	Intermediate Similarity	NPD6053	Discontinued
0.7203	Intermediate Similarity	NPD8297	Approved
0.7196	Intermediate Similarity	NPD46	Approved
0.7196	Intermediate Similarity	NPD6698	Approved
0.7193	Intermediate Similarity	NPD5141	Approved
0.7168	Intermediate Similarity	NPD4633	Approved
0.7168	Intermediate Similarity	NPD5225	Approved
0.7168	Intermediate Similarity	NPD5224	Approved
0.7168	Intermediate Similarity	NPD5226	Approved
0.7155	Intermediate Similarity	NPD6881	Approved
0.7155	Intermediate Similarity	NPD6899	Approved
0.7143	Intermediate Similarity	NPD4700	Approved
0.713	Intermediate Similarity	NPD7128	Approved
0.713	Intermediate Similarity	NPD6402	Approved
0.713	Intermediate Similarity	NPD6675	Approved
0.713	Intermediate Similarity	NPD5739	Approved
0.713	Intermediate Similarity	NPD6008	Approved
0.712	Intermediate Similarity	NPD7492	Approved
0.7119	Intermediate Similarity	NPD6649	Approved
0.7119	Intermediate Similarity	NPD6650	Approved
0.7107	Intermediate Similarity	NPD6009	Approved
0.7105	Intermediate Similarity	NPD5174	Approved
0.7105	Intermediate Similarity	NPD5175	Approved
0.7094	Intermediate Similarity	NPD6373	Approved
0.7094	Intermediate Similarity	NPD6372	Approved
0.7094	Intermediate Similarity	NPD6013	Approved
0.7094	Intermediate Similarity	NPD6012	Approved
0.7094	Intermediate Similarity	NPD6014	Approved
0.708	Intermediate Similarity	NPD5223	Approved
0.7069	Intermediate Similarity	NPD5701	Approved
0.7063	Intermediate Similarity	NPD7507	Approved
0.7063	Intermediate Similarity	NPD6616	Approved
0.704	Intermediate Similarity	NPD7604	Phase 2
0.7034	Intermediate Similarity	NPD6883	Approved
0.7034	Intermediate Similarity	NPD7102	Approved
0.7034	Intermediate Similarity	NPD7290	Approved
0.7016	Intermediate Similarity	NPD5983	Phase 2
0.7009	Intermediate Similarity	NPD7320	Approved
0.7009	Intermediate Similarity	NPD6011	Approved
0.7008	Intermediate Similarity	NPD7078	Approved
0.7	Intermediate Similarity	NPD5282	Discontinued
0.6975	Remote Similarity	NPD6869	Approved
0.6975	Remote Similarity	NPD8130	Phase 1
0.6975	Remote Similarity	NPD6847	Approved
0.6975	Remote Similarity	NPD6617	Approved
0.6953	Remote Similarity	NPD7736	Approved
0.6949	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD4753	Phase 2
0.6937	Remote Similarity	NPD4629	Approved
0.6937	Remote Similarity	NPD5210	Approved
0.6917	Remote Similarity	NPD6882	Approved
0.6899	Remote Similarity	NPD7319	Approved
0.6875	Remote Similarity	NPD8293	Discontinued
0.6864	Remote Similarity	NPD4730	Approved
0.6864	Remote Similarity	NPD5128	Approved
0.6864	Remote Similarity	NPD4729	Approved
0.6864	Remote Similarity	NPD6686	Approved
0.6838	Remote Similarity	NPD4768	Approved
0.6838	Remote Similarity	NPD4767	Approved
0.6814	Remote Similarity	NPD6084	Phase 2
0.6814	Remote Similarity	NPD6083	Phase 2
0.681	Remote Similarity	NPD4754	Approved
0.6797	Remote Similarity	NPD6336	Discontinued
0.6794	Remote Similarity	NPD7260	Phase 2
0.6786	Remote Similarity	NPD5695	Phase 3
0.6786	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD7638	Approved
0.6754	Remote Similarity	NPD5696	Approved
0.675	Remote Similarity	NPD5249	Phase 3
0.675	Remote Similarity	NPD5248	Approved
0.675	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.675	Remote Similarity	NPD5251	Approved
0.675	Remote Similarity	NPD5250	Approved
0.675	Remote Similarity	NPD5247	Approved
0.6748	Remote Similarity	NPD6274	Approved
0.6729	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD5785	Approved
0.6726	Remote Similarity	NPD5221	Approved
0.6726	Remote Similarity	NPD5222	Approved
0.6726	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4697	Phase 3
0.6723	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD7640	Approved
0.6696	Remote Similarity	NPD7639	Approved
0.6694	Remote Similarity	NPD5217	Approved
0.6694	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD5216	Approved
0.6694	Remote Similarity	NPD5215	Approved
0.6692	Remote Similarity	NPD6033	Approved
0.6667	Remote Similarity	NPD5173	Approved
0.6636	Remote Similarity	NPD3665	Phase 1
0.6636	Remote Similarity	NPD3133	Approved
0.6636	Remote Similarity	NPD3666	Approved
0.6636	Remote Similarity	NPD1695	Approved
0.6614	Remote Similarity	NPD7503	Approved
0.6614	Remote Similarity	NPD8033	Approved
0.6612	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD5169	Approved
0.6612	Remote Similarity	NPD5135	Approved
0.6609	Remote Similarity	NPD4225	Approved
0.6607	Remote Similarity	NPD4202	Approved
0.6587	Remote Similarity	NPD7100	Approved
0.6587	Remote Similarity	NPD4522	Approved
0.6587	Remote Similarity	NPD7101	Approved
0.6577	Remote Similarity	NPD7838	Discovery
0.6574	Remote Similarity	NPD1694	Approved
0.6574	Remote Similarity	NPD1696	Phase 3
0.656	Remote Similarity	NPD6317	Approved
0.6557	Remote Similarity	NPD5127	Approved
0.6557	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD5693	Phase 1
0.6518	Remote Similarity	NPD6079	Approved
0.6514	Remote Similarity	NPD5690	Phase 2
0.6514	Remote Similarity	NPD3618	Phase 1
0.6512	Remote Similarity	NPD8328	Phase 3
0.6508	Remote Similarity	NPD6314	Approved
0.6508	Remote Similarity	NPD7327	Approved
0.6508	Remote Similarity	NPD7328	Approved
0.6508	Remote Similarity	NPD6335	Approved
0.6508	Remote Similarity	NPD6313	Approved
0.65	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD5344	Discontinued
0.6493	Remote Similarity	NPD6845	Suspended
0.6486	Remote Similarity	NPD5328	Approved
0.6484	Remote Similarity	NPD8513	Phase 3
0.6484	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD8517	Approved
0.6484	Remote Similarity	NPD8515	Approved
0.6484	Remote Similarity	NPD8516	Approved
0.6481	Remote Similarity	NPD4197	Approved
0.6466	Remote Similarity	NPD5956	Approved
0.6457	Remote Similarity	NPD7516	Approved
0.6449	Remote Similarity	NPD6435	Approved
0.6422	Remote Similarity	NPD5329	Approved
0.6406	Remote Similarity	NPD8294	Approved
0.6406	Remote Similarity	NPD8377	Approved
0.64	Remote Similarity	NPD5167	Approved
0.6389	Remote Similarity	NPD6110	Phase 1
0.6364	Remote Similarity	NPD5280	Approved
0.6364	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4694	Approved
0.6364	Remote Similarity	NPD5279	Phase 3
0.6357	Remote Similarity	NPD6909	Approved
0.6357	Remote Similarity	NPD8378	Approved
0.6357	Remote Similarity	NPD8296	Approved
0.6357	Remote Similarity	NPD8335	Approved
0.6357	Remote Similarity	NPD6908	Approved
0.6357	Remote Similarity	NPD8379	Approved
0.6357	Remote Similarity	NPD8380	Approved
0.6325	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5778	Approved
0.6316	Remote Similarity	NPD6399	Phase 3
0.6316	Remote Similarity	NPD5779	Approved
0.6296	Remote Similarity	NPD4221	Approved
0.6296	Remote Similarity	NPD3667	Approved
0.6296	Remote Similarity	NPD4223	Phase 3
0.6273	Remote Similarity	NPD5363	Approved
0.6262	Remote Similarity	NPD5368	Approved
0.626	Remote Similarity	NPD6067	Discontinued
0.6241	Remote Similarity	NPD8074	Phase 3
0.6228	Remote Similarity	NPD6411	Approved
0.6228	Remote Similarity	NPD5284	Approved
0.6228	Remote Similarity	NPD5281	Approved
0.6228	Remote Similarity	NPD7983	Approved
0.6216	Remote Similarity	NPD7334	Approved
0.6216	Remote Similarity	NPD5330	Approved
0.6216	Remote Similarity	NPD7146	Approved
0.6216	Remote Similarity	NPD6684	Approved
0.6216	Remote Similarity	NPD6409	Approved
0.6216	Remote Similarity	NPD5786	Approved
0.6216	Remote Similarity	NPD7521	Approved
0.6216	Remote Similarity	NPD4249	Approved
0.6207	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6195	Remote Similarity	NPD6673	Approved
0.6195	Remote Similarity	NPD6080	Approved
0.6195	Remote Similarity	NPD6904	Approved
0.619	Remote Similarity	NPD8133	Approved
0.6182	Remote Similarity	NPD4786	Approved
0.6179	Remote Similarity	NPD5168	Approved
0.6172	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD7632	Discontinued

Structure

CID77089 OpenBabel06191715412D 21 24 0 0 1 0 0 0 0 0999 V2000 -2.9299 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -0.2148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4843 -0.6876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1216 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.7303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1765 -1.0667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2547 0.8471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4843 0.2577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3906 -0.2662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4504 1.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -0.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 1.6637 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 0.2549 -1.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 1 0 0 0 9 14 1 6 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 1 0 0 0 11 19 1 0 0 0 0 12 15 1 6 0 0 0 12 21 1 0 0 0 0 13 14 1 1 0 0 0 14 5 1 1 0 0 0 15 13 1 1 0 0 0 15 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	40024
ChEMBL	CHEMBL513300
ZINC

Physicochemical Properties

Molecular Weight:	296.13
ALogP:	-1.6439
MLogP:	2.45
XLogP:	-0.677
# Rotatable Bonds:	6
Polar Surface Area:	99.52
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	21

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