NPASS Natural Product

Natural Product: NPC213197

Natural Product ID:	NPC213197
Common Name:	Fraxine
IUPAC Name:	7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Synonyms:
Molecular Formula:	C16H18O10
Standard InCHIKey:	CRSFLLTWRCYNNX-QBNNUVSCSA-N
Standard InCHI:	InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO6012	Dumoria heckelii	NA	NA	NA	UNPD*
NPO1743	Neurospora terricola	Species	Sordariaceae	Eukaryota	UNPD*
NPO6514	Desmotrichum fimbriatum	NA	NA	NA	UNPD*
NPO7521	Hygrophorus eburneus	Species	Hygrophoraceae	Eukaryota	UNPD*
NPO23772	Tetradium glabrifolium	Species	Rutaceae	Eukaryota	UNPD*
NPO12498	Carpesium cernuum	Species	Asteraceae	Eukaryota	UNPD*
NPO10825	Nerine sarniensis	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO9577	Triclisia dictyophylla	Species	Menispermaceae	Eukaryota	UNPD*
NPO10098	Glycosmis pseudoracemosa	Species	Rutaceae	Eukaryota	UNPD*
NPO2330	Alchornea cordifolia	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO15233	Balanophora japonica	Species	Balanophoraceae	Eukaryota	UNPD*
NPO12736	Galleria mellonella	Species	Pyralidae	Eukaryota	UNPD*
NPO6906	Atalantia wightii	Species	Rutaceae	Eukaryota	UNPD*
NPO29617	Fraxini cortex	NA	NA	NA	TCMSP*
NPO14947	Lathyrus tingitanus	Species	Fabaceae	Eukaryota	UNPD*
NPO10503	Semen aesculi	NA	NA	NA	TCMSP*
NPO35	Zanthoxylum dinklagei	Species	Rutaceae	Eukaryota	UNPD*
NPO15212	Fraxinus chinensis	Species	Oleaceae	Eukaryota	TM-MC*
NPO1759	Alexandrium excavatum	Species	Gonyaulacaceae	Eukaryota	UNPD*
NPO15212.1	Fraxinus chinensis subsp. rhynchophylla	Subspecies	Oleaceae	Eukaryota	TM-MC*
NPO15329	Rhizoplaca baranowii	Species	Lecanoraceae	Eukaryota	UNPD*
NPO3564	Fraxinus stylosa	Species	Oleaceae	Eukaryota	TM-MC*
NPO10298	Symbiodinium microadriaticum	Species	Symbiodiniaceae	Eukaryota	UNPD*
NPO9661	Fraxinus szaboana	Species	Oleaceae	Eukaryota	TM-MC*
NPO3761	Plectosphaerella cucumerina	Species	Plectosphaerellaceae	Eukaryota	UNPD*
NPO29221	Sarcandra glabra	Species	Chloranthaceae	Eukaryota	TM-MC*
NPO12487	Juniperus horizontalis	Species	Cupressaceae	Eukaryota	UNPD*
NPO28236	Cortex fraxini	NA	NA	NA	TCMID*
NPO13278	Strychnos spinosa	Species	Loganiaceae	Eukaryota	UNPD*
NPO11886	Hemerocallis citrina	Species	Asphodelaceae	Eukaryota	UNPD*
NPO18873.2	Salmonella enterica subsp. enterica serovar bovismorbificans	Subspecies	Enterobacteriaceae	Bacteria	UNPD*
NPO1109	Corydalis persica	Species	Papaveraceae	Eukaryota	UNPD*
NPO9871.1	Ficus benghalensis var. krishnae	Varieties	Moraceae	Eukaryota	UNPD*
NPO13848	Amomum daniellii	Species	Zingiberaceae	Eukaryota	UNPD*
NPO15145	Rauvolfia salicifolia	Species	Apocynaceae	Eukaryota	UNPD*
NPO13647	Calcarisporium thermophilum	Species	NA	Eukaryota	UNPD*
NPO16751	Margaretta rosea	Species	Apocynaceae	Eukaryota	UNPD*
NPO5398	Peucedanum oroselinum	Species	Apiaceae	Eukaryota	UNPD*
NPO3965	Corynanthe pachyceras	Species	Rubiaceae	Eukaryota	UNPD*
NPO14526	Plectranthus caninus	Species	Lamiaceae	Eukaryota	UNPD*
NPO16801	Cota tinctoria	Species	Asteraceae	Eukaryota	UNPD*
NPO11430	Inula grantioides	Species	Asteraceae	Eukaryota	UNPD*
NPO5470	Cynoglossum amabile	Species	Boraginaceae	Eukaryota	UNPD*
NPO20265	Ajania gracilis	Species	Asteraceae	Eukaryota	UNPD*
NPO24459	Isodon pharicus	Species	Lamiaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Ki	6
Others	4
Potency	11

Activity Type	# Activity
Individual Protein	14
Organism	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC90	=	1450	ug/ml	10987443
NPT19	Organism	Escherichia coli	Escherichia coli	MIC90	=	1450	ug/ml	10987443
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	1450	ug/ml	10987443
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC90	=	1450	ug/ml	10987443
NPT2	Others	Unspecified		Potency		20596.2	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		22387.2	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		89125.1	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		79432.8	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11220.2	nM	PubChem BioAssay data set
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		14125.4	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1032.3	nM	PubChem BioAssay data set
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT3101	Individual Protein	Carbonic anhydrase XIII	Homo sapiens	Ki	=	9800	nM	22892213
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	7450	nM	22892213
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	5040	nM	22892213
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	3870	nM	22892213
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	370	nM	22892213
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	>	100000	nM	22892213
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		50118.7	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 NPC213197 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	262
0.1-0.2	1177
0.2-0.3	2960
0.3-0.4	6668
0.4-0.5	6193
0.5-0.6	3042
0.6-0.7	4241
0.7-0.8	4777
0.8-0.85	1239
0.85-0.9	267
0.9-0.95	56
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.986	High Similarity	NPC206264
0.986	High Similarity	NPC212670
0.986	High Similarity	NPC313334
0.979	High Similarity	NPC96294
0.972	High Similarity	NPC41844
0.9655	High Similarity	NPC114740
0.9517	High Similarity	NPC478237
0.9459	High Similarity	NPC150442
0.9448	High Similarity	NPC52740
0.9392	High Similarity	NPC176186
0.9392	High Similarity	NPC169404
0.9392	High Similarity	NPC53587
0.9388	High Similarity	NPC205727
0.9388	High Similarity	NPC120426
0.9388	High Similarity	NPC294522
0.9388	High Similarity	NPC21184
0.9384	High Similarity	NPC93924
0.9379	High Similarity	NPC199928
0.932	High Similarity	NPC30688
0.932	High Similarity	NPC176903
0.932	High Similarity	NPC106138
0.9272	High Similarity	NPC284810
0.9262	High Similarity	NPC476352
0.9262	High Similarity	NPC215060
0.9252	High Similarity	NPC476348
0.9252	High Similarity	NPC187398
0.9241	High Similarity	NPC292443
0.9241	High Similarity	NPC232228
0.9184	High Similarity	NPC476347
0.9184	High Similarity	NPC15577
0.9178	High Similarity	NPC476450
0.9172	High Similarity	NPC478239
0.9172	High Similarity	NPC252169
0.9167	High Similarity	NPC300611
0.9161	High Similarity	NPC13067
0.9161	High Similarity	NPC100389
0.9161	High Similarity	NPC164148
0.9161	High Similarity	NPC43500
0.9133	High Similarity	NPC264875
0.9133	High Similarity	NPC120774
0.9133	High Similarity	NPC163598
0.9133	High Similarity	NPC470264
0.911	High Similarity	NPC297342
0.9103	High Similarity	NPC145319
0.9103	High Similarity	NPC157816
0.9103	High Similarity	NPC475084
0.9097	High Similarity	NPC202700
0.9091	High Similarity	NPC148835
0.9091	High Similarity	NPC76336
0.9091	High Similarity	NPC20511
0.9091	High Similarity	NPC95162
0.9091	High Similarity	NPC52086
0.9091	High Similarity	NPC139548
0.9054	High Similarity	NPC227902
0.9041	High Similarity	NPC138212
0.9034	High Similarity	NPC186406
0.9021	High Similarity	NPC82271
0.9021	High Similarity	NPC126682
0.9021	High Similarity	NPC157554
0.9021	High Similarity	NPC104167
0.9021	High Similarity	NPC37468
0.9021	High Similarity	NPC103409
0.9021	High Similarity	NPC186418
0.8993	High Similarity	NPC175976
0.8986	High Similarity	NPC205361
0.8973	High Similarity	NPC140502
0.8966	High Similarity	NPC210478
0.8951	High Similarity	NPC185778
0.8933	High Similarity	NPC90896
0.8933	High Similarity	NPC283839
0.8919	High Similarity	NPC475096
0.8919	High Similarity	NPC226722
0.8919	High Similarity	NPC85624
0.8912	High Similarity	NPC110067
0.8912	High Similarity	NPC34245
0.8912	High Similarity	NPC7439
0.8912	High Similarity	NPC256555
0.8912	High Similarity	NPC91492
0.891	High Similarity	NPC472859
0.891	High Similarity	NPC25389
0.891	High Similarity	NPC311803
0.8904	High Similarity	NPC215512
0.8904	High Similarity	NPC476442
0.8897	High Similarity	NPC98777
0.8897	High Similarity	NPC226005
0.8897	High Similarity	NPC212770
0.8882	High Similarity	NPC163165
0.8881	High Similarity	NPC92830
0.8881	High Similarity	NPC309953
0.8867	High Similarity	NPC169510
0.8859	High Similarity	NPC190714
0.8859	High Similarity	NPC125755
0.8859	High Similarity	NPC99515
0.8859	High Similarity	NPC476865
0.8851	High Similarity	NPC471763
0.8846	High Similarity	NPC166277
0.8846	High Similarity	NPC119125
0.8844	High Similarity	NPC469559
0.8844	High Similarity	NPC189115
0.8828	High Similarity	NPC59324
0.8828	High Similarity	NPC124149
0.8828	High Similarity	NPC20796
0.8828	High Similarity	NPC65530
0.8827	High Similarity	NPC84482
0.8827	High Similarity	NPC169645
0.8811	High Similarity	NPC241341
0.8811	High Similarity	NPC49074
0.8811	High Similarity	NPC36437
0.8811	High Similarity	NPC233018
0.8811	High Similarity	NPC132895
0.8811	High Similarity	NPC26673
0.88	High Similarity	NPC296377
0.88	High Similarity	NPC471764
0.88	High Similarity	NPC87950
0.88	High Similarity	NPC231149
0.8792	High Similarity	NPC161700
0.8792	High Similarity	NPC34587
0.8792	High Similarity	NPC476864
0.8792	High Similarity	NPC476866
0.8792	High Similarity	NPC100998
0.8792	High Similarity	NPC34927
0.8792	High Similarity	NPC476868
0.8792	High Similarity	NPC252292
0.8792	High Similarity	NPC476869
0.8792	High Similarity	NPC476382
0.8792	High Similarity	NPC277867
0.879	High Similarity	NPC217950
0.8784	High Similarity	NPC236419
0.8782	High Similarity	NPC289811
0.8782	High Similarity	NPC287872
0.8782	High Similarity	NPC74319
0.8782	High Similarity	NPC160780
0.8776	High Similarity	NPC469661
0.8766	High Similarity	NPC8712
0.8759	High Similarity	NPC203230
0.8759	High Similarity	NPC166180
0.8759	High Similarity	NPC164857
0.8759	High Similarity	NPC242028
0.8758	High Similarity	NPC472611
0.8758	High Similarity	NPC289967
0.8758	High Similarity	NPC472612
0.875	High Similarity	NPC251981
0.875	High Similarity	NPC48863
0.875	High Similarity	NPC107478
0.875	High Similarity	NPC13745
0.875	High Similarity	NPC87696
0.8742	High Similarity	NPC139839
0.8742	High Similarity	NPC48366
0.8741	High Similarity	NPC162093
0.8741	High Similarity	NPC137949
0.8741	High Similarity	NPC137669
0.8741	High Similarity	NPC470270
0.8741	High Similarity	NPC299144
0.8733	High Similarity	NPC40222
0.8733	High Similarity	NPC268515
0.8726	High Similarity	NPC239966
0.8726	High Similarity	NPC203020
0.8725	High Similarity	NPC110063
0.8725	High Similarity	NPC473045
0.8725	High Similarity	NPC25292
0.8725	High Similarity	NPC469313
0.8725	High Similarity	NPC476867
0.8725	High Similarity	NPC76176
0.8725	High Similarity	NPC138227
0.8725	High Similarity	NPC168579
0.8718	High Similarity	NPC1913
0.8716	High Similarity	NPC278469
0.8716	High Similarity	NPC469564
0.8716	High Similarity	NPC193722
0.8704	High Similarity	NPC254540
0.8704	High Similarity	NPC172807
0.8704	High Similarity	NPC211594
0.8701	High Similarity	NPC246893
0.8701	High Similarity	NPC78809
0.8701	High Similarity	NPC310661
0.8701	High Similarity	NPC105827
0.8699	High Similarity	NPC126206
0.869	High Similarity	NPC240915
0.869	High Similarity	NPC55040
0.869	High Similarity	NPC470236
0.8681	High Similarity	NPC277021
0.8681	High Similarity	NPC215833
0.8681	High Similarity	NPC69513
0.8679	High Similarity	NPC94777
0.8675	High Similarity	NPC15538
0.8675	High Similarity	NPC473480
0.8675	High Similarity	NPC178129
0.8675	High Similarity	NPC232992
0.8671	High Similarity	NPC73738
0.8671	High Similarity	NPC166168
0.8667	High Similarity	NPC287615
0.8667	High Similarity	NPC83743
0.8667	High Similarity	NPC262182
0.8667	High Similarity	NPC138915
0.8667	High Similarity	NPC216819
0.8658	High Similarity	NPC37793
0.8658	High Similarity	NPC230157
0.8658	High Similarity	NPC473044
0.8649	High Similarity	NPC279851
0.8649	High Similarity	NPC472520

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC213197 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	849
0.2-0.3	1926
0.3-0.4	2798
0.4-0.5	1704
0.5-0.6	1015
0.6-0.7	485
0.7-0.8	105
0.8-0.85	15
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.986	High Similarity	NPD1653	Approved
0.8485	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD7266	Discontinued
0.8354	Intermediate Similarity	NPD7054	Approved
0.8303	Intermediate Similarity	NPD7472	Approved
0.8293	Intermediate Similarity	NPD3818	Discontinued
0.8231	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8231	Intermediate Similarity	NPD1613	Approved
0.8193	Intermediate Similarity	NPD7074	Phase 3
0.8144	Intermediate Similarity	NPD6797	Phase 2
0.8095	Intermediate Similarity	NPD7251	Discontinued
0.8075	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD7808	Phase 3
0.8039	Intermediate Similarity	NPD1652	Phase 2
0.8027	Intermediate Similarity	NPD3027	Phase 3
0.8025	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD1091	Approved
0.7959	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD2801	Approved
0.7917	Intermediate Similarity	NPD5844	Phase 1
0.7891	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD1934	Approved
0.7866	Intermediate Similarity	NPD6234	Discontinued
0.7857	Intermediate Similarity	NPD7228	Approved
0.7847	Intermediate Similarity	NPD422	Phase 1
0.7815	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD5124	Phase 1
0.7791	Intermediate Similarity	NPD3817	Phase 2
0.7778	Intermediate Similarity	NPD6559	Discontinued
0.7778	Intermediate Similarity	NPD37	Approved
0.7771	Intermediate Similarity	NPD7199	Phase 2
0.7744	Intermediate Similarity	NPD4966	Approved
0.7744	Intermediate Similarity	NPD4967	Phase 2
0.7744	Intermediate Similarity	NPD4965	Approved
0.7738	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD6166	Phase 2
0.773	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD5402	Approved
0.7674	Intermediate Similarity	NPD7685	Pre-registration
0.763	Intermediate Similarity	NPD7549	Discontinued
0.7622	Intermediate Similarity	NPD1465	Phase 2
0.7616	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD6190	Approved
0.758	Intermediate Similarity	NPD6674	Discontinued
0.7574	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD3882	Suspended
0.75	Intermediate Similarity	NPD1511	Approved
0.7485	Intermediate Similarity	NPD7075	Discontinued
0.7469	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD230	Phase 1
0.7439	Intermediate Similarity	NPD4380	Phase 2
0.7416	Intermediate Similarity	NPD6843	Phase 3
0.7416	Intermediate Similarity	NPD6841	Approved
0.7416	Intermediate Similarity	NPD6842	Approved
0.7415	Intermediate Similarity	NPD3496	Discontinued
0.7407	Intermediate Similarity	NPD1512	Approved
0.7401	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7240	Approved
0.7368	Intermediate Similarity	NPD4908	Phase 1
0.7362	Intermediate Similarity	NPD5403	Approved
0.7355	Intermediate Similarity	NPD447	Suspended
0.7349	Intermediate Similarity	NPD6801	Discontinued
0.7329	Intermediate Similarity	NPD1548	Phase 1
0.7312	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD8455	Phase 2
0.7303	Intermediate Similarity	NPD3018	Phase 2
0.7303	Intermediate Similarity	NPD2861	Phase 2
0.7301	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD5494	Approved
0.7279	Intermediate Similarity	NPD1357	Approved
0.7278	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD3705	Approved
0.7248	Intermediate Similarity	NPD1610	Phase 2
0.7244	Intermediate Similarity	NPD1933	Approved
0.7241	Intermediate Similarity	NPD3751	Discontinued
0.7239	Intermediate Similarity	NPD5401	Approved
0.7209	Intermediate Similarity	NPD6232	Discontinued
0.7205	Intermediate Similarity	NPD3750	Approved
0.7202	Intermediate Similarity	NPD7819	Suspended
0.7198	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD4060	Phase 1
0.7178	Intermediate Similarity	NPD6799	Approved
0.7161	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4749	Approved
0.7152	Intermediate Similarity	NPD2982	Phase 2
0.7152	Intermediate Similarity	NPD2983	Phase 2
0.7151	Intermediate Similarity	NPD8127	Discontinued
0.7115	Intermediate Similarity	NPD6233	Phase 2
0.711	Intermediate Similarity	NPD3787	Discontinued
0.7108	Intermediate Similarity	NPD3687	Approved
0.7108	Intermediate Similarity	NPD3686	Approved
0.7105	Intermediate Similarity	NPD3225	Approved
0.7099	Intermediate Similarity	NPD4628	Phase 3
0.7095	Intermediate Similarity	NPD8312	Approved
0.7095	Intermediate Similarity	NPD8313	Approved
0.7086	Intermediate Similarity	NPD7473	Discontinued
0.7086	Intermediate Similarity	NPD2981	Phase 2
0.7083	Intermediate Similarity	NPD228	Approved
0.7083	Intermediate Similarity	NPD7411	Suspended
0.7081	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD1549	Phase 2
0.7063	Intermediate Similarity	NPD1551	Phase 2
0.7063	Intermediate Similarity	NPD2935	Discontinued
0.7059	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7097	Phase 1
0.7035	Intermediate Similarity	NPD919	Approved
0.7032	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD4340	Discontinued
0.7019	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD6671	Approved
0.7	Intermediate Similarity	NPD7680	Approved
0.6988	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD4625	Phase 3
0.6977	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD2424	Discontinued
0.697	Remote Similarity	NPD4357	Discontinued
0.6959	Remote Similarity	NPD5353	Approved
0.6957	Remote Similarity	NPD2796	Approved
0.6948	Remote Similarity	NPD2797	Approved
0.6943	Remote Similarity	NPD7585	Approved
0.6943	Remote Similarity	NPD6798	Discontinued
0.6933	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD290	Approved
0.6923	Remote Similarity	NPD1358	Approved
0.6923	Remote Similarity	NPD6599	Discontinued
0.6919	Remote Similarity	NPD7768	Phase 2
0.6914	Remote Similarity	NPD5762	Approved
0.6914	Remote Similarity	NPD5763	Approved
0.6913	Remote Similarity	NPD5536	Phase 2
0.6909	Remote Similarity	NPD5058	Phase 3
0.6897	Remote Similarity	NPD5677	Discontinued
0.6894	Remote Similarity	NPD7033	Discontinued
0.6894	Remote Similarity	NPD1510	Phase 2
0.6894	Remote Similarity	NPD3748	Approved
0.6891	Remote Similarity	NPD7583	Approved
0.6887	Remote Similarity	NPD1778	Approved
0.6882	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6653	Approved
0.6868	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.686	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD9494	Approved
0.6857	Remote Similarity	NPD1247	Approved
0.6837	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD7783	Phase 2
0.6836	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD3268	Approved
0.6835	Remote Similarity	NPD1296	Phase 2
0.6832	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD4675	Approved
0.6824	Remote Similarity	NPD4678	Approved
0.6823	Remote Similarity	NPD7435	Discontinued
0.6813	Remote Similarity	NPD6355	Discontinued
0.681	Remote Similarity	NPD3540	Phase 1
0.6803	Remote Similarity	NPD7843	Approved
0.6802	Remote Similarity	NPD2977	Approved
0.6802	Remote Similarity	NPD2978	Approved
0.6796	Remote Similarity	NPD7038	Approved
0.6796	Remote Similarity	NPD7039	Approved
0.6788	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD4110	Phase 3
0.6783	Remote Similarity	NPD9697	Approved
0.6779	Remote Similarity	NPD7157	Approved
0.6776	Remote Similarity	NPD4626	Approved
0.6774	Remote Similarity	NPD8651	Approved
0.6772	Remote Similarity	NPD7095	Approved
0.6766	Remote Similarity	NPD7212	Phase 2
0.6766	Remote Similarity	NPD7213	Phase 3
0.6761	Remote Similarity	NPD6959	Discontinued
0.6759	Remote Similarity	NPD2684	Approved
0.6754	Remote Similarity	NPD6778	Approved
0.6754	Remote Similarity	NPD6776	Approved
0.6754	Remote Similarity	NPD6781	Approved
0.6754	Remote Similarity	NPD6780	Approved
0.6754	Remote Similarity	NPD6782	Approved
0.6754	Remote Similarity	NPD6777	Approved
0.6754	Remote Similarity	NPD6779	Approved
0.6753	Remote Similarity	NPD9717	Approved
0.6753	Remote Similarity	NPD9269	Phase 2
0.675	Remote Similarity	NPD3620	Phase 2
0.675	Remote Similarity	NPD1558	Phase 1
0.675	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.675	Remote Similarity	NPD4140	Approved
0.6748	Remote Similarity	NPD6099	Approved
0.6748	Remote Similarity	NPD6100	Approved
0.6748	Remote Similarity	NPD3539	Phase 1
0.6747	Remote Similarity	NPD2219	Phase 1
0.6736	Remote Similarity	NPD3134	Approved

Structure

CID213197 OpenBabel06191716002D 26 28 0 0 1 0 0 0 0 0999 V2000 5.1962 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 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 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 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 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 23 1 0 0 0 0 8 5 1 6 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 18 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 1 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 6 0 0 0 13 16 1 0 0 0 0 13 22 1 1 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5273568
ChEMBL	CHEMBL293864
ZINC

Physicochemical Properties

Molecular Weight:	370.09
ALogP:	-2.4493
MLogP:	2.12
XLogP:	-0.983
# Rotatable Bonds:	10
Polar Surface Area:	155.14
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	26

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