NPASS Natural Product

Natural Product: NPC236166

Natural Product ID:	NPC236166
Common Name:	9-Isovaleroxy Balanophonin
IUPAC Name:	[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl 3-methylbutanoate
Synonyms:
Molecular Formula:	C25H28O7
Standard InCHIKey:	OUNVTMYSIGQAQF-UXHIBOPISA-N
Standard InCHI:	InChI=1S/C25H28O7/c1-15(2)10-23(28)31-14-19-18-11-16(6-5-9-26)12-22(30-4)25(18)32-24(19)17-7-8-20(27)21(13-17)29-3/h5-9,11-13,15,19,24,27H,10,14H2,1-4H3/b6-5+/t19-,24+/m1/s1
Canonical SMILES:	O=C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2COC(=O)CC(C)C)c1ccc(c(c1)OC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO15166	Cephalotaxus hainanensis	Species	Taxaceae	Eukaryota	UNPD*
NPO19872	Achillea magnifica	Species	Asteraceae	Eukaryota	UNPD*
NPO11683	Crotalaria mitchellii	Species	Fabaceae	Eukaryota	UNPD*
NPO13320	Glycosmis puberula	Species	Rutaceae	Eukaryota	UNPD*
NPO7042	Myrica arborea	Species	Myricaceae	Eukaryota	UNPD*
NPO14989	Acanthothamnus aphyllus	Species	Celastraceae	Eukaryota	UNPD*
NPO8392	Iryanthera polyneura	Species	Myristicaceae	Eukaryota	UNPD*
NPO12347	Pseudomonas syringae	Species	Pseudomonadaceae	Bacteria	UNPD*
NPO9734	Vincetoxicum hirundinaria	Species	Apocynaceae	Eukaryota	UNPD*
NPO6367	Cortinarius viola	Species	Cortinariaceae	Eukaryota	UNPD*
NPO14191	Berkheya rhapontica	Species	Asteraceae	Eukaryota	UNPD*
NPO26712	Cladrastis kentukea	Species	Fabaceae	Eukaryota	UNPD*
NPO3974	Ferula gummosa	Species	Apiaceae	Eukaryota	UNPD*
NPO11505	Nigella aristata	Species	Ranunculaceae	Eukaryota	UNPD*
NPO5469	Pseudoxandra sclerocarpa	Species	Annonaceae	Eukaryota	UNPD*
NPO22084	Stypandra imbricata	Species	Asphodelaceae	Eukaryota	UNPD*
NPO12993	Polypodium vulgare	Species	Polypodiaceae	Eukaryota	UNPD*
NPO15066	Iridaea membranacea	Species	Gigartinaceae	Eukaryota	UNPD*
NPO4699	Dracaena ombet	Species	Asparagaceae	Eukaryota	UNPD*
NPO9338	Polygala aureocauda	Species	Polygalaceae	Eukaryota	UNPD*
NPO20070	Crinum stuhlmannii	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO4503	Bryonopsis laciniosa	NA	NA	NA	UNPD*
NPO13549	Otanthus maritimus	Species	Asteraceae	Eukaryota	UNPD*
NPO4518.1	Saccharothrix mutabilis subsp. capreolus	Subspecies	Pseudonocardiaceae	Bacteria	UNPD*
NPO12121	Streptomyces naraensis	Species	Streptomycetaceae	Bacteria	UNPD*
NPO15548	Sinularia leptoclados	Species	Alcyoniidae	Eukaryota	UNPD*
NPO10210	Artabotrys uncinatus	Species	Annonaceae	Eukaryota	UNPD*
NPO1027	Scrophularia leucoclada	Species	Scrophulariaceae	Eukaryota	UNPD*
NPO11151	Arnebia decumbens	Species	Boraginaceae	Eukaryota	UNPD*
NPO14864	Clerodendrum cyrtophyllum	Species	Lamiaceae	Eukaryota	UNPD*
NPO12539	Lissoclinum japonicum	Species	Didemnidae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Ki	4
Others	2

Activity Type	# Activity
Individual Protein	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio Ki	=	0.42		24095014
NPT1167	Individual Protein	Delta opioid receptor	Mus musculus	Ki	=	3800	nM	24095014
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	Ki	=	9000	nM	24095014
NPT2	Others	Unspecified		Ratio Ki	=	0.64		24095014
NPT1169	Individual Protein	Cannabinoid CB2 receptor	Mus musculus	Ki	=	4200	nM	24095014
NPT1170	Individual Protein	Cannabinoid CB1 receptor	Mus musculus	Ki	=	2700	nM	24095014

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 NPC236166 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	227
0.1-0.2	961
0.2-0.3	2059
0.3-0.4	4523
0.4-0.5	7820
0.5-0.6	3242
0.6-0.7	3932
0.7-0.8	6838
0.8-0.85	1103
0.85-0.9	156
0.9-0.95	23
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9645	High Similarity	NPC163898
0.9574	High Similarity	NPC284881
0.9574	High Similarity	NPC93433
0.9574	High Similarity	NPC474444
0.9574	High Similarity	NPC264706
0.9433	High Similarity	NPC131971
0.931	High Similarity	NPC473408
0.9211	High Similarity	NPC469889
0.9149	High Similarity	NPC281780
0.9133	High Similarity	NPC300757
0.9133	High Similarity	NPC180901
0.9128	High Similarity	NPC115203
0.9128	High Similarity	NPC131121
0.9078	High Similarity	NPC29799
0.9078	High Similarity	NPC10737
0.9078	High Similarity	NPC209985
0.9078	High Similarity	NPC177160
0.9078	High Similarity	NPC54743
0.9078	High Similarity	NPC156502
0.9078	High Similarity	NPC263367
0.9078	High Similarity	NPC477939
0.9073	High Similarity	NPC228357
0.9071	High Similarity	NPC193026
0.9071	High Similarity	NPC187616
0.9071	High Similarity	NPC67247
0.9071	High Similarity	NPC49603
0.9028	High Similarity	NPC67467
0.9	High Similarity	NPC470769
0.8961	High Similarity	NPC216916
0.8961	High Similarity	NPC478267
0.8958	High Similarity	NPC471414
0.8944	High Similarity	NPC471988
0.8936	High Similarity	NPC249791
0.8936	High Similarity	NPC476387
0.8936	High Similarity	NPC237594
0.8936	High Similarity	NPC119060
0.8897	High Similarity	NPC253878
0.8889	High Similarity	NPC125495
0.8881	High Similarity	NPC126206
0.8865	High Similarity	NPC26394
0.8846	High Similarity	NPC45943
0.8831	High Similarity	NPC478269
0.8828	High Similarity	NPC263261
0.8828	High Similarity	NPC87725
0.8828	High Similarity	NPC100675
0.8811	High Similarity	NPC471665
0.8811	High Similarity	NPC471664
0.8803	High Similarity	NPC135127
0.8794	High Similarity	NPC230219
0.8794	High Similarity	NPC2190
0.8766	High Similarity	NPC470827
0.8741	High Similarity	NPC214729
0.8716	High Similarity	NPC223185
0.871	High Similarity	NPC470828
0.8684	High Similarity	NPC476434
0.8684	High Similarity	NPC267091
0.8681	High Similarity	NPC90431
0.8667	High Similarity	NPC102934
0.8667	High Similarity	NPC252402
0.8662	High Similarity	NPC18842
0.8654	High Similarity	NPC472962
0.8654	High Similarity	NPC472961
0.8652	High Similarity	NPC241522
0.8652	High Similarity	NPC187998
0.8652	High Similarity	NPC242807
0.8652	High Similarity	NPC145305
0.8652	High Similarity	NPC153739
0.8652	High Similarity	NPC92164
0.8652	High Similarity	NPC257582
0.8652	High Similarity	NPC42300
0.8652	High Similarity	NPC77040
0.8652	High Similarity	NPC64201
0.8652	High Similarity	NPC174495
0.8649	High Similarity	NPC93323
0.8649	High Similarity	NPC471763
0.8649	High Similarity	NPC45257
0.8649	High Similarity	NPC12641
0.8649	High Similarity	NPC280092
0.8643	High Similarity	NPC184733
0.8643	High Similarity	NPC478215
0.8643	High Similarity	NPC45774
0.8643	High Similarity	NPC282703
0.8643	High Similarity	NPC11258
0.8643	High Similarity	NPC129570
0.8643	High Similarity	NPC128208
0.8643	High Similarity	NPC21867
0.8639	High Similarity	NPC253481
0.8639	High Similarity	NPC31751
0.8639	High Similarity	NPC253722
0.863	High Similarity	NPC267291
0.863	High Similarity	NPC160283
0.863	High Similarity	NPC254759
0.863	High Similarity	NPC309124
0.863	High Similarity	NPC184797
0.8627	High Similarity	NPC199773
0.8627	High Similarity	NPC149735
0.8621	High Similarity	NPC477938
0.8618	High Similarity	NPC243891
0.8616	High Similarity	NPC43065
0.8609	High Similarity	NPC474347
0.8609	High Similarity	NPC474393
0.8608	High Similarity	NPC134047
0.8608	High Similarity	NPC272750
0.8608	High Similarity	NPC223006
0.8608	High Similarity	NPC173729
0.86	High Similarity	NPC275284
0.86	High Similarity	NPC476347
0.86	High Similarity	NPC15956
0.86	High Similarity	NPC114505
0.86	High Similarity	NPC178129
0.86	High Similarity	NPC213074
0.86	High Similarity	NPC31325
0.86	High Similarity	NPC224674
0.86	High Similarity	NPC193473
0.8592	High Similarity	NPC228346
0.8592	High Similarity	NPC158079
0.8592	High Similarity	NPC277804
0.8592	High Similarity	NPC161557
0.8592	High Similarity	NPC27843
0.8592	High Similarity	NPC40432
0.8592	High Similarity	NPC7171
0.8592	High Similarity	NPC115207
0.859	High Similarity	NPC173726
0.859	High Similarity	NPC241600
0.8582	High Similarity	NPC475875
0.8581	High Similarity	NPC273657
0.8581	High Similarity	NPC102044
0.8581	High Similarity	NPC85264
0.8581	High Similarity	NPC47633
0.8581	High Similarity	NPC106920
0.8571	High Similarity	NPC268484
0.8571	High Similarity	NPC224876
0.8571	High Similarity	NPC83375
0.8571	High Similarity	NPC180768
0.8571	High Similarity	NPC98745
0.8562	High Similarity	NPC70682
0.8562	High Similarity	NPC292882
0.8562	High Similarity	NPC232164
0.8562	High Similarity	NPC236306
0.8562	High Similarity	NPC473739
0.8562	High Similarity	NPC260741
0.8553	High Similarity	NPC470916
0.8544	High Similarity	NPC144557
0.8543	High Similarity	NPC476348
0.8543	High Similarity	NPC472969
0.8543	High Similarity	NPC187398
0.8542	High Similarity	NPC5310
0.8542	High Similarity	NPC176814
0.8542	High Similarity	NPC4982
0.8542	High Similarity	NPC16485
0.8542	High Similarity	NPC300776
0.8542	High Similarity	NPC68779
0.8542	High Similarity	NPC478085
0.8535	High Similarity	NPC292415
0.8533	High Similarity	NPC260397
0.8533	High Similarity	NPC268515
0.8533	High Similarity	NPC199928
0.8533	High Similarity	NPC287495
0.8533	High Similarity	NPC9370
0.8533	High Similarity	NPC40222
0.8531	High Similarity	NPC181049
0.8531	High Similarity	NPC207400
0.8526	High Similarity	NPC143328
0.8523	High Similarity	NPC232228
0.8523	High Similarity	NPC63879
0.8523	High Similarity	NPC16353
0.8521	High Similarity	NPC143483
0.8516	High Similarity	NPC476065
0.8514	High Similarity	NPC41782
0.8514	High Similarity	NPC278469
0.8514	High Similarity	NPC107161
0.8514	High Similarity	NPC193722
0.8511	High Similarity	NPC470084
0.8506	High Similarity	NPC223720
0.8506	High Similarity	NPC245615
0.8506	High Similarity	NPC299706
0.8506	High Similarity	NPC115466
0.8506	High Similarity	NPC473236
0.8506	High Similarity	NPC61604
0.8503	High Similarity	NPC147379
0.8503	High Similarity	NPC288452
0.8503	High Similarity	NPC289690
0.85	High Similarity	NPC120225
0.85	High Similarity	NPC213552
0.8487	Intermediate Similarity	NPC176903
0.8487	Intermediate Similarity	NPC98809
0.8487	Intermediate Similarity	NPC476394
0.8487	Intermediate Similarity	NPC30688
0.8483	Intermediate Similarity	NPC152209
0.8481	Intermediate Similarity	NPC103201
0.8481	Intermediate Similarity	NPC473106
0.8477	Intermediate Similarity	NPC21776
0.8477	Intermediate Similarity	NPC16269
0.8472	Intermediate Similarity	NPC36490
0.8472	Intermediate Similarity	NPC158331
0.8467	Intermediate Similarity	NPC213900
0.8467	Intermediate Similarity	NPC180953
0.8467	Intermediate Similarity	NPC473909
0.8467	Intermediate Similarity	NPC143120
0.8467	Intermediate Similarity	NPC275278

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC236166 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	759
0.2-0.3	1516
0.3-0.4	2432
0.4-0.5	2121
0.5-0.6	1143
0.6-0.7	704
0.7-0.8	236
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8276	Intermediate Similarity	NPD4060	Phase 1
0.8125	Intermediate Similarity	NPD6234	Discontinued
0.8113	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD3027	Phase 3
0.8038	Intermediate Similarity	NPD1934	Approved
0.8028	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1613	Approved
0.8027	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3882	Suspended
0.7973	Intermediate Similarity	NPD6355	Discontinued
0.7952	Intermediate Similarity	NPD5844	Phase 1
0.7925	Intermediate Similarity	NPD37	Approved
0.7908	Intermediate Similarity	NPD4628	Phase 3
0.7898	Intermediate Similarity	NPD1653	Approved
0.7892	Intermediate Similarity	NPD3818	Discontinued
0.7888	Intermediate Similarity	NPD4966	Approved
0.7888	Intermediate Similarity	NPD4967	Phase 2
0.7888	Intermediate Similarity	NPD4965	Approved
0.7877	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD5494	Approved
0.7836	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD7266	Discontinued
0.7811	Intermediate Similarity	NPD6559	Discontinued
0.7808	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD2861	Phase 2
0.7805	Intermediate Similarity	NPD8127	Discontinued
0.7805	Intermediate Similarity	NPD7199	Phase 2
0.7792	Intermediate Similarity	NPD4110	Phase 3
0.7792	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD7228	Approved
0.7764	Intermediate Similarity	NPD2801	Approved
0.7763	Intermediate Similarity	NPD2935	Discontinued
0.773	Intermediate Similarity	NPD7075	Discontinued
0.7727	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD3817	Phase 2
0.7712	Intermediate Similarity	NPD6002	Phase 3
0.7712	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD6004	Phase 3
0.7712	Intermediate Similarity	NPD6005	Phase 3
0.7712	Intermediate Similarity	NPD5763	Approved
0.7712	Intermediate Similarity	NPD5762	Approved
0.7712	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD919	Approved
0.7665	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD6166	Phase 2
0.7665	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD1465	Phase 2
0.7654	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD6232	Discontinued
0.7651	Intermediate Similarity	NPD6798	Discontinued
0.7651	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD6190	Approved
0.7619	Intermediate Similarity	NPD7473	Discontinued
0.7613	Intermediate Similarity	NPD6674	Discontinued
0.7588	Intermediate Similarity	NPD7074	Phase 3
0.7584	Intermediate Similarity	NPD7095	Approved
0.7582	Intermediate Similarity	NPD2799	Discontinued
0.7566	Intermediate Similarity	NPD6653	Approved
0.7564	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD2797	Approved
0.7548	Intermediate Similarity	NPD2424	Discontinued
0.7546	Intermediate Similarity	NPD7819	Suspended
0.7544	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD5536	Phase 2
0.7533	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD1511	Approved
0.7529	Intermediate Similarity	NPD7054	Approved
0.7517	Intermediate Similarity	NPD4908	Phase 1
0.75	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5283	Phase 1
0.75	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD4626	Approved
0.75	Intermediate Similarity	NPD5124	Phase 1
0.75	Intermediate Similarity	NPD447	Suspended
0.75	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6801	Discontinued
0.7485	Intermediate Similarity	NPD7472	Approved
0.7484	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6233	Phase 2
0.7469	Intermediate Similarity	NPD4380	Phase 2
0.7468	Intermediate Similarity	NPD7033	Discontinued
0.7466	Intermediate Similarity	NPD1608	Approved
0.7457	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7768	Phase 2
0.7452	Intermediate Similarity	NPD3750	Approved
0.7452	Intermediate Similarity	NPD8166	Discontinued
0.745	Intermediate Similarity	NPD9494	Approved
0.7448	Intermediate Similarity	NPD3496	Discontinued
0.7439	Intermediate Similarity	NPD8455	Phase 2
0.7438	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD1512	Approved
0.7434	Intermediate Similarity	NPD3620	Phase 2
0.7434	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD5691	Approved
0.7421	Intermediate Similarity	NPD6799	Approved
0.7419	Intermediate Similarity	NPD1551	Phase 2
0.7419	Intermediate Similarity	NPD6032	Approved
0.7417	Intermediate Similarity	NPD3268	Approved
0.7407	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD7097	Phase 1
0.7397	Intermediate Similarity	NPD1610	Phase 2
0.7397	Intermediate Similarity	NPD3705	Approved
0.7397	Intermediate Similarity	NPD422	Phase 1
0.7391	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD230	Phase 1
0.7386	Intermediate Similarity	NPD8434	Phase 2
0.7381	Intermediate Similarity	NPD1247	Approved
0.7375	Intermediate Similarity	NPD2533	Approved
0.7375	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD2532	Approved
0.7375	Intermediate Similarity	NPD2534	Approved
0.7362	Intermediate Similarity	NPD6599	Discontinued
0.7358	Intermediate Similarity	NPD6667	Approved
0.7358	Intermediate Similarity	NPD6666	Approved
0.7357	Intermediate Similarity	NPD228	Approved
0.7356	Intermediate Similarity	NPD7549	Discontinued
0.7341	Intermediate Similarity	NPD6797	Phase 2
0.7337	Intermediate Similarity	NPD7229	Phase 3
0.7329	Intermediate Similarity	NPD6273	Approved
0.732	Intermediate Similarity	NPD4140	Approved
0.7317	Intermediate Similarity	NPD7411	Suspended
0.7317	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD8312	Approved
0.7314	Intermediate Similarity	NPD8313	Approved
0.731	Intermediate Similarity	NPD5585	Approved
0.7308	Intermediate Similarity	NPD2438	Suspended
0.7305	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD3226	Approved
0.7299	Intermediate Similarity	NPD7240	Approved
0.7299	Intermediate Similarity	NPD7251	Discontinued
0.7297	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD5402	Approved
0.7284	Intermediate Similarity	NPD920	Approved
0.7278	Intermediate Similarity	NPD1652	Phase 2
0.7273	Intermediate Similarity	NPD4340	Discontinued
0.7261	Intermediate Similarity	NPD2346	Discontinued
0.726	Intermediate Similarity	NPD1778	Approved
0.726	Intermediate Similarity	NPD17	Approved
0.7257	Intermediate Similarity	NPD7808	Phase 3
0.7255	Intermediate Similarity	NPD4062	Phase 3
0.725	Intermediate Similarity	NPD5058	Phase 3
0.7248	Intermediate Similarity	NPD1283	Approved
0.7248	Intermediate Similarity	NPD8651	Approved
0.7248	Intermediate Similarity	NPD3225	Approved
0.7244	Intermediate Similarity	NPD5588	Approved
0.7239	Intermediate Similarity	NPD3686	Approved
0.7239	Intermediate Similarity	NPD3687	Approved
0.7237	Intermediate Similarity	NPD4625	Phase 3
0.7233	Intermediate Similarity	NPD6331	Phase 2
0.7219	Intermediate Similarity	NPD4666	Phase 3
0.7215	Intermediate Similarity	NPD5958	Discontinued
0.7215	Intermediate Similarity	NPD1549	Phase 2
0.7215	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD3021	Approved
0.7214	Intermediate Similarity	NPD3022	Approved
0.7208	Intermediate Similarity	NPD2979	Phase 3
0.7208	Intermediate Similarity	NPD1558	Phase 1
0.7205	Intermediate Similarity	NPD4357	Discontinued
0.7197	Intermediate Similarity	NPD4477	Approved
0.7197	Intermediate Similarity	NPD4476	Approved
0.7195	Intermediate Similarity	NPD7458	Discontinued
0.719	Intermediate Similarity	NPD3764	Approved
0.719	Intermediate Similarity	NPD2313	Discontinued
0.7179	Intermediate Similarity	NPD4538	Approved
0.7179	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD4536	Approved
0.7178	Intermediate Similarity	NPD5403	Approved
0.7175	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1091	Approved
0.7162	Intermediate Similarity	NPD1611	Approved
0.7161	Intermediate Similarity	NPD1933	Approved
0.716	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD5709	Phase 3
0.7152	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD3748	Approved
0.7133	Intermediate Similarity	NPD6696	Suspended
0.7126	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7003	Approved
0.7123	Intermediate Similarity	NPD1548	Phase 1
0.7117	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6386	Approved
0.7108	Intermediate Similarity	NPD6385	Approved
0.7107	Intermediate Similarity	NPD4534	Discontinued
0.7105	Intermediate Similarity	NPD3018	Phase 2
0.7102	Intermediate Similarity	NPD7039	Approved
0.7102	Intermediate Similarity	NPD7038	Approved
0.7093	Intermediate Similarity	NPD3926	Phase 2
0.7091	Intermediate Similarity	NPD3455	Phase 2
0.7089	Intermediate Similarity	NPD2796	Approved

Structure

CID236166 OpenBabel06191716032D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.2142 -5.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -6.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -5.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -3.3122 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 15 1 0 0 0 0 2 15 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 26 2 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 14 1 1 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 28 2 0 0 0 0 23 31 1 0 0 0 0 24 17 1 6 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72696082
ChEMBL	CHEMBL2442645
ZINC

Physicochemical Properties

Molecular Weight:	440.18
ALogP:	-0.3776
MLogP:	3.44
XLogP:	3.808
# Rotatable Bonds:	15
Polar Surface Area:	91.29
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	32

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