NPASS Natural Product

Natural Product: NPC299144

Natural Product ID:	NPC299144
Common Name:	Di-O-Methylcrenatin
IUPAC Name:	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
Synonyms:	Di-O-Methylcrenatin
Molecular Formula:	C15H22O9
Standard InCHIKey:	RWIINOLFQCPJMH-VVSAWPALSA-N
Standard InCHI:	InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)CO)[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	Isolation Part	Reference
NPO13987	Solanum sublobatum	Species	Solanaceae	Eukaryota		UNPD*
NPO13726	Agrobacterium tumefaciens	Species	Rhizobiaceae	Bacteria		UNPD*
NPO9620	Rhodococcus fascians	Species	Nocardiaceae	Bacteria		UNPD*
NPO5383	Othonna dentata	Species	Asteraceae	Eukaryota		UNPD*
NPO277	Caulis millettiae	NA	NA	NA		TCMID*
NPO2340	Caulis spatholobi	NA	NA	NA		TCMID*
NPO22798	Pseudofumaria lutea	Species	Papaveraceae	Eukaryota		UNPD*
NPO14078	Paramecium tetraurelia	Species	Parameciidae	Eukaryota		UNPD*
NPO14559	Acer saccharum	Species	Sapindaceae	Eukaryota	bark	PMID[22032697]
NPO26723	Lachnophyllum gossypinum	Species	Asteraceae	Eukaryota		UNPD*
NPO13685	Scrophularia umbrosa	Species	Scrophulariaceae	Eukaryota		UNPD*
NPO6062	Acacia mearnsii	Species	Fabaceae	Eukaryota		UNPD*
NPO12716	Stocksia brahuica	NA	NA	NA		UNPD*
NPO25181	Cyperus papyrus	Species	Cyperaceae	Eukaryota		UNPD*
NPO13790	Abedus herberti	Species	Belostomatidae	Eukaryota		UNPD*
NPO6599	Neorautanenia ficifolia	Species	Fabaceae	Eukaryota		UNPD*
NPO12021	Artemisia incanescens	Species	Asteraceae	Eukaryota		UNPD*
NPO12213	Perriera orientalis	Species	Simaroubaceae	Eukaryota		UNPD*
NPO9017	Fagus grandifolia	Species	Fagaceae	Eukaryota		UNPD*
NPO12564	Sinularia facile	Species	Alcyoniidae	Eukaryota		UNPD*
NPO14381	Swertia pseudochinensis	Species	Gentianaceae	Eukaryota		UNPD*
NPO6062	Acacia mearnsii	Species	Fabaceae	Eukaryota	bark	PMID[21192716]
NPO8628	Strychnos erichsonii	Species	Loganiaceae	Eukaryota		UNPD*
NPO10325	Boletus pini	Species	Boletaceae	Eukaryota		UNPD*
NPO29152	Caloboletus calopus	Species	Boletaceae	Eukaryota		UNPD*
NPO3075	Dimorphotheca aurantiaca	Species	Asteraceae	Eukaryota		UNPD*
NPO27620.1	Pteris cretica var. nervosa	Varieties	Pteridaceae	Eukaryota		UNPD*
NPO13600	Ichthyothere latifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO9357	Mitragyna inermis	Species	Rubiaceae	Eukaryota		UNPD*
NPO25479	Sabal blackburniana	Species	Arecaceae	Eukaryota		UNPD*
NPO8181	Hypoxylon tinctor	Species	Xylariaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
ED50	1
IC50	3

Activity Type	# Activity
Cell Line	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	<	5	ug/ml	22032697
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	<	5	ug/ml	22032697
NPT2	Others	Unspecified		IC50	<	5	ug/ml	22032697
NPT1	Others	Radical scavenging activity		ED50	>	0.1	nM	23540981

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 NPC299144 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	246
0.1-0.2	1182
0.2-0.3	3143
0.3-0.4	7500
0.4-0.5	5565
0.5-0.6	3408
0.6-0.7	4870
0.7-0.8	3874
0.8-0.85	768
0.85-0.9	249
0.9-0.95	73
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.9843	High Similarity	NPC48863
0.9843	High Similarity	NPC251981
0.9843	High Similarity	NPC13745
0.9764	High Similarity	NPC215833
0.9764	High Similarity	NPC49074
0.9764	High Similarity	NPC69513
0.9685	High Similarity	NPC162093
0.9685	High Similarity	NPC470270
0.9603	High Similarity	NPC166040
0.9538	High Similarity	NPC164857
0.9535	High Similarity	NPC107478
0.9462	High Similarity	NPC470236
0.9457	High Similarity	NPC132895
0.9449	High Similarity	NPC248355
0.9394	High Similarity	NPC212770
0.9394	High Similarity	NPC98777
0.9389	High Similarity	NPC104167
0.9375	High Similarity	NPC472024
0.9375	High Similarity	NPC80600
0.937	High Similarity	NPC302378
0.9328	High Similarity	NPC475084
0.9328	High Similarity	NPC469559
0.9328	High Similarity	NPC189115
0.9318	High Similarity	NPC59324
0.9318	High Similarity	NPC65530
0.9308	High Similarity	NPC25821
0.9297	High Similarity	NPC26653
0.9297	High Similarity	NPC270849
0.9286	High Similarity	NPC12308
0.9254	High Similarity	NPC469661
0.9242	High Similarity	NPC203230
0.9242	High Similarity	NPC25695
0.9242	High Similarity	NPC172818
0.9242	High Similarity	NPC242028
0.9191	High Similarity	NPC25292
0.9191	High Similarity	NPC473045
0.9179	High Similarity	NPC210478
0.9173	High Similarity	NPC195196
0.916	High Similarity	NPC115022
0.916	High Similarity	NPC294166
0.9154	High Similarity	NPC65942
0.9154	High Similarity	NPC166168
0.9154	High Similarity	NPC9912
0.9154	High Similarity	NPC248307
0.9147	High Similarity	NPC307110
0.9124	High Similarity	NPC277867
0.9124	High Similarity	NPC475096
0.9124	High Similarity	NPC161700
0.9118	High Similarity	NPC473044
0.9118	High Similarity	NPC252169
0.9091	High Similarity	NPC187194
0.9084	High Similarity	NPC165686
0.9084	High Similarity	NPC26080
0.9084	High Similarity	NPC85799
0.9084	High Similarity	NPC303422
0.9077	High Similarity	NPC469612
0.9077	High Similarity	NPC262606
0.9077	High Similarity	NPC469614
0.9062	High Similarity	NPC473960
0.9058	High Similarity	NPC125755
0.9058	High Similarity	NPC190714
0.9058	High Similarity	NPC99515
0.9044	High Similarity	NPC5262
0.9044	High Similarity	NPC472714
0.903	High Similarity	NPC470413
0.903	High Similarity	NPC138738
0.9023	High Similarity	NPC238243
0.9015	High Similarity	NPC6836
0.9008	High Similarity	NPC30043
0.9008	High Similarity	NPC469698
0.9008	High Similarity	NPC469625
0.9008	High Similarity	NPC121376
0.9008	High Similarity	NPC473412
0.9008	High Similarity	NPC469613
0.9	High Similarity	NPC273295
0.9	High Similarity	NPC218856
0.9	High Similarity	NPC222004
0.9	High Similarity	NPC470258
0.9	High Similarity	NPC190629
0.9	High Similarity	NPC3439
0.9	High Similarity	NPC226788
0.9	High Similarity	NPC285339
0.9	High Similarity	NPC210623
0.9	High Similarity	NPC202582
0.8993	High Similarity	NPC39657
0.8993	High Similarity	NPC227902
0.8978	High Similarity	NPC37793
0.8955	High Similarity	NPC138350
0.8955	High Similarity	NPC165482
0.8955	High Similarity	NPC3293
0.8955	High Similarity	NPC40664
0.8955	High Similarity	NPC37468
0.8955	High Similarity	NPC197723
0.8947	High Similarity	NPC130496
0.8947	High Similarity	NPC470881
0.8947	High Similarity	NPC87696
0.8947	High Similarity	NPC188555
0.8947	High Similarity	NPC170694
0.8947	High Similarity	NPC35731
0.8947	High Similarity	NPC476411
0.8939	High Similarity	NPC35932
0.8939	High Similarity	NPC160991
0.8939	High Similarity	NPC252833
0.8939	High Similarity	NPC7903
0.8939	High Similarity	NPC16208
0.8939	High Similarity	NPC184447
0.8929	High Similarity	NPC130449
0.8929	High Similarity	NPC248132
0.8929	High Similarity	NPC175976
0.8913	High Similarity	NPC168579
0.8913	High Similarity	NPC469313
0.8913	High Similarity	NPC187774
0.8913	High Similarity	NPC472713
0.8913	High Similarity	NPC472712
0.8913	High Similarity	NPC118385
0.8913	High Similarity	NPC76176
0.8913	High Similarity	NPC138227
0.8913	High Similarity	NPC473046
0.8897	High Similarity	NPC226547
0.8889	High Similarity	NPC124149
0.8889	High Similarity	NPC269242
0.8881	High Similarity	NPC55040
0.8865	High Similarity	NPC55158
0.8865	High Similarity	NPC286235
0.8865	High Similarity	NPC106138
0.8865	High Similarity	NPC51328
0.8864	High Similarity	NPC475067
0.8864	High Similarity	NPC472597
0.8857	High Similarity	NPC15538
0.8857	High Similarity	NPC473480
0.8857	High Similarity	NPC41844
0.8855	High Similarity	NPC218003
0.8846	High Similarity	NPC474119
0.8832	High Similarity	NPC210192
0.8828	High Similarity	NPC165375
0.8828	High Similarity	NPC220598
0.8824	High Similarity	NPC100389
0.8815	High Similarity	NPC199459
0.8815	High Similarity	NPC471719
0.8815	High Similarity	NPC177035
0.8815	High Similarity	NPC186418
0.8815	High Similarity	NPC52277
0.8806	High Similarity	NPC310854
0.8803	High Similarity	NPC472710
0.8803	High Similarity	NPC472709
0.8794	High Similarity	NPC93924
0.8794	High Similarity	NPC270751
0.8794	High Similarity	NPC96294
0.8794	High Similarity	NPC478237
0.8788	High Similarity	NPC472338
0.8779	High Similarity	NPC40377
0.8777	High Similarity	NPC297342
0.8768	High Similarity	NPC60249
0.8759	High Similarity	NPC106944
0.875	High Similarity	NPC152722
0.875	High Similarity	NPC474039
0.875	High Similarity	NPC304152
0.875	High Similarity	NPC283949
0.8741	High Similarity	NPC234333
0.8741	High Similarity	NPC236522
0.8741	High Similarity	NPC61946
0.8741	High Similarity	NPC213197
0.8741	High Similarity	NPC185778
0.8741	High Similarity	NPC260898
0.8741	High Similarity	NPC47398
0.874	High Similarity	NPC276195
0.874	High Similarity	NPC469412
0.874	High Similarity	NPC199023
0.874	High Similarity	NPC198734
0.8732	High Similarity	NPC55715
0.8732	High Similarity	NPC313334
0.8732	High Similarity	NPC35877
0.8732	High Similarity	NPC206264
0.8732	High Similarity	NPC95392
0.8732	High Similarity	NPC212670
0.8731	High Similarity	NPC263064
0.8731	High Similarity	NPC58585
0.8723	High Similarity	NPC52740
0.8722	High Similarity	NPC309787
0.8722	High Similarity	NPC470095
0.8722	High Similarity	NPC470096
0.8705	High Similarity	NPC185307
0.8705	High Similarity	NPC46092
0.8705	High Similarity	NPC81638
0.8705	High Similarity	NPC478239
0.8705	High Similarity	NPC470950
0.8696	High Similarity	NPC76871
0.8696	High Similarity	NPC257095
0.8696	High Similarity	NPC273932
0.8696	High Similarity	NPC89686
0.8686	High Similarity	NPC292487
0.8682	High Similarity	NPC192810
0.8681	High Similarity	NPC21902
0.8676	High Similarity	NPC157554
0.8676	High Similarity	NPC16435
0.8676	High Similarity	NPC306441
0.8672	High Similarity	NPC226712
0.8672	High Similarity	NPC49341
0.8671	High Similarity	NPC114740
0.8667	High Similarity	NPC309744

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC299144 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	245
0.1-0.2	876
0.2-0.3	2014
0.3-0.4	2813
0.4-0.5	1611
0.5-0.6	946
0.6-0.7	537
0.7-0.8	109
0.8-0.85	5
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8732	High Similarity	NPD1653	Approved
0.8672	High Similarity	NPD1091	Approved
0.8571	High Similarity	NPD3027	Phase 3
0.8519	High Similarity	NPD1613	Approved
0.8519	High Similarity	NPD1612	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8154	Intermediate Similarity	NPD1357	Approved
0.8106	Intermediate Similarity	NPD3705	Approved
0.8042	Intermediate Similarity	NPD6674	Discontinued
0.7911	Intermediate Similarity	NPD7054	Approved
0.7902	Intermediate Similarity	NPD7266	Discontinued
0.7881	Intermediate Similarity	NPD37	Approved
0.7862	Intermediate Similarity	NPD7472	Approved
0.7862	Intermediate Similarity	NPD7074	Phase 3
0.7852	Intermediate Similarity	NPD2982	Phase 2
0.7852	Intermediate Similarity	NPD2983	Phase 2
0.7843	Intermediate Similarity	NPD4966	Approved
0.7843	Intermediate Similarity	NPD4965	Approved
0.7843	Intermediate Similarity	NPD4967	Phase 2
0.7778	Intermediate Similarity	NPD2981	Phase 2
0.7754	Intermediate Similarity	NPD3018	Phase 2
0.7742	Intermediate Similarity	NPD6234	Discontinued
0.7736	Intermediate Similarity	NPD7228	Approved
0.7736	Intermediate Similarity	NPD3818	Discontinued
0.7716	Intermediate Similarity	NPD7808	Phase 3
0.7702	Intermediate Similarity	NPD6797	Phase 2
0.7674	Intermediate Similarity	NPD228	Approved
0.7654	Intermediate Similarity	NPD7251	Discontinued
0.7643	Intermediate Similarity	NPD7199	Phase 2
0.7607	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD1610	Phase 2
0.7571	Intermediate Similarity	NPD4908	Phase 1
0.7564	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1652	Phase 2
0.7537	Intermediate Similarity	NPD1548	Phase 1
0.7532	Intermediate Similarity	NPD1934	Approved
0.75	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD290	Approved
0.7481	Intermediate Similarity	NPD7843	Approved
0.7465	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD4749	Approved
0.7444	Intermediate Similarity	NPD7157	Approved
0.7442	Intermediate Similarity	NPD2684	Approved
0.7439	Intermediate Similarity	NPD7240	Approved
0.7438	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD1375	Discontinued
0.7403	Intermediate Similarity	NPD4675	Approved
0.7403	Intermediate Similarity	NPD4678	Approved
0.74	Intermediate Similarity	NPD5058	Phase 3
0.7391	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6166	Phase 2
0.7381	Intermediate Similarity	NPD6842	Approved
0.7381	Intermediate Similarity	NPD6841	Approved
0.7381	Intermediate Similarity	NPD6843	Phase 3
0.7381	Intermediate Similarity	NPD291	Approved
0.7372	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6559	Discontinued
0.7325	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD3817	Phase 2
0.7319	Intermediate Similarity	NPD422	Phase 1
0.731	Intermediate Similarity	NPD230	Phase 1
0.7293	Intermediate Similarity	NPD5283	Phase 1
0.7261	Intermediate Similarity	NPD2801	Approved
0.7256	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD2861	Phase 2
0.7252	Intermediate Similarity	NPD556	Approved
0.7241	Intermediate Similarity	NPD1558	Phase 1
0.7237	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2219	Phase 1
0.7214	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD4536	Approved
0.7211	Intermediate Similarity	NPD4538	Approved
0.7208	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD5124	Phase 1
0.7192	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD3540	Phase 1
0.7172	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD3882	Suspended
0.7161	Intermediate Similarity	NPD3687	Approved
0.7161	Intermediate Similarity	NPD3686	Approved
0.7153	Intermediate Similarity	NPD4625	Phase 3
0.7152	Intermediate Similarity	NPD5844	Phase 1
0.7152	Intermediate Similarity	NPD2978	Approved
0.7152	Intermediate Similarity	NPD2977	Approved
0.7152	Intermediate Similarity	NPD8455	Phase 2
0.7126	Intermediate Similarity	NPD7685	Pre-registration
0.7124	Intermediate Similarity	NPD1511	Approved
0.7124	Intermediate Similarity	NPD1774	Approved
0.7123	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD3620	Phase 2
0.7114	Intermediate Similarity	NPD3539	Phase 1
0.7105	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4237	Approved
0.7086	Intermediate Similarity	NPD4236	Phase 3
0.7078	Intermediate Similarity	NPD4123	Phase 3
0.7066	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6671	Approved
0.7055	Intermediate Similarity	NPD3787	Discontinued
0.7047	Intermediate Similarity	NPD5588	Approved
0.7047	Intermediate Similarity	NPD5960	Phase 3
0.7044	Intermediate Similarity	NPD5773	Approved
0.7044	Intermediate Similarity	NPD1465	Phase 2
0.7044	Intermediate Similarity	NPD5772	Approved
0.7042	Intermediate Similarity	NPD8651	Approved
0.7032	Intermediate Similarity	NPD1512	Approved
0.7027	Intermediate Similarity	NPD6653	Approved
0.7023	Intermediate Similarity	NPD968	Approved
0.7013	Intermediate Similarity	NPD4357	Discontinued
0.7007	Intermediate Similarity	NPD4060	Phase 1
0.7006	Intermediate Similarity	NPD4005	Discontinued
0.6993	Remote Similarity	NPD6190	Approved
0.6993	Remote Similarity	NPD2677	Approved
0.698	Remote Similarity	NPD7097	Phase 1
0.6974	Remote Similarity	NPD3060	Approved
0.6974	Remote Similarity	NPD4162	Approved
0.6972	Remote Similarity	NPD3685	Discontinued
0.6962	Remote Similarity	NPD4380	Phase 2
0.6959	Remote Similarity	NPD447	Suspended
0.6957	Remote Similarity	NPD5536	Phase 2
0.6957	Remote Similarity	NPD1408	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6233	Phase 2
0.6929	Remote Similarity	NPD1778	Approved
0.6928	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4110	Phase 3
0.6928	Remote Similarity	NPD4628	Phase 3
0.6923	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD3179	Approved
0.6918	Remote Similarity	NPD3180	Approved
0.6914	Remote Similarity	NPD7075	Discontinued
0.691	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD2424	Discontinued
0.6901	Remote Similarity	NPD2235	Phase 2
0.6901	Remote Similarity	NPD2231	Phase 2
0.6899	Remote Similarity	NPD1242	Phase 1
0.6894	Remote Similarity	NPD5402	Approved
0.6894	Remote Similarity	NPD5353	Approved
0.6886	Remote Similarity	NPD3751	Discontinued
0.6879	Remote Similarity	NPD3496	Discontinued
0.6879	Remote Similarity	NPD2122	Discontinued
0.6867	Remote Similarity	NPD6111	Discontinued
0.6863	Remote Similarity	NPD5177	Phase 3
0.6849	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD5735	Approved
0.6842	Remote Similarity	NPD5763	Approved
0.6842	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5762	Approved
0.6842	Remote Similarity	NPD1358	Approved
0.6842	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD821	Approved
0.6832	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD776	Approved
0.6829	Remote Similarity	NPD5494	Approved
0.6821	Remote Similarity	NPD4108	Discontinued
0.6818	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD52	Approved
0.6815	Remote Similarity	NPD7526	Approved
0.6809	Remote Similarity	NPD5846	Approved
0.6809	Remote Similarity	NPD5125	Phase 3
0.6809	Remote Similarity	NPD6516	Phase 2
0.6809	Remote Similarity	NPD5126	Approved
0.6803	Remote Similarity	NPD7095	Approved
0.6802	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD1549	Phase 2
0.6795	Remote Similarity	NPD6799	Approved
0.6795	Remote Similarity	NPD7212	Phase 2
0.6795	Remote Similarity	NPD7213	Phase 3
0.679	Remote Similarity	NPD2560	Approved
0.679	Remote Similarity	NPD2563	Approved
0.6784	Remote Similarity	NPD7549	Discontinued
0.6781	Remote Similarity	NPD9494	Approved
0.6779	Remote Similarity	NPD2238	Phase 2
0.6776	Remote Similarity	NPD2161	Phase 2
0.6776	Remote Similarity	NPD3454	Phase 3
0.6776	Remote Similarity	NPD6100	Approved
0.6776	Remote Similarity	NPD6099	Approved
0.6772	Remote Similarity	NPD5403	Approved
0.677	Remote Similarity	NPD3382	Approved
0.677	Remote Similarity	NPD3383	Approved
0.677	Remote Similarity	NPD6801	Discontinued
0.677	Remote Similarity	NPD3384	Approved
0.6763	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6758	Remote Similarity	NPD7680	Approved
0.6757	Remote Similarity	NPD6798	Discontinued
0.6752	Remote Similarity	NPD7447	Phase 1
0.6747	Remote Similarity	NPD6232	Discontinued
0.6741	Remote Similarity	NPD3021	Approved
0.6741	Remote Similarity	NPD3022	Approved
0.6733	Remote Similarity	NPD6355	Discontinued
0.6733	Remote Similarity	NPD4340	Discontinued

Structure

CID299144 OpenBabel06191716102D 24 25 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 3.4641 0.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 -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 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 4.3301 -1.5000 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 -2.5981 -0.5000 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 2.5981 2.5000 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 0.0000 -0.0000 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 21 1 0 0 0 0 2 22 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 6 1 6 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 12 13 1 0 0 0 0 12 19 1 6 0 0 0 13 15 1 0 0 0 0 13 20 1 1 0 0 0 14 24 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10736338
ChEMBL	CHEMBL1923074
ZINC

Physicochemical Properties

Molecular Weight:	346.13
ALogP:	-2.7595
MLogP:	2.12
XLogP:	-1.183
# Rotatable Bonds:	13
Polar Surface Area:	138.07
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	24

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