NPASS Natural Product

Natural Product: NPC148279

Natural Product ID:	NPC148279
Common Name:	Isodonal
IUPAC Name:
Synonyms:	Isodonal
Molecular Formula:	C22H28O7
Standard InCHIKey:	QKDLQFSLLCQTOH-MVVUPFSZSA-N
Standard InCHI:	InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
Canonical SMILES:	O=C[C@@H]1C(C)(C)CC[C@H]2[C@@]1(COC(=O)C)[C@@H]1[C@@H](O)C[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16019	Isodon japonica	Species	Lamiaceae	Eukaryota	TCMID*
NPO28626.1	Isodon rubescens var. lushanensis	Varieties	Lamiaceae	Eukaryota	TCMID*
NPO13742	Rabdosia macrophylla	Species	Lamiaceae	Eukaryota	TCMID*
NPO13742	Rabdosia macrophylla	Species	Lamiaceae	Eukaryota	HerDing*
NPO16019	Isodon japonica	Species	Lamiaceae	Eukaryota	HerDing*
NPO28626.1	Isodon rubescens var. lushanensis	Varieties	Lamiaceae	Eukaryota	HerDing*

Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Others	6

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Reference
NPT2	Others	Unspecified	Activity	=	117.6	10.1021/np50017a016
NPT2	Others	Unspecified	Activity	=	44.2	10.1021/np50017a016
NPT2	Others	Unspecified	Activity	=	41.2	10.1021/np50017a016
NPT2	Others	Unspecified	Ratio	=	2.66	10.1021/np50017a016
NPT2	Others	Unspecified	Ratio	=	1.03	10.1021/np50017a016
NPT2	Others	Unspecified	Activity	=	121	10.1021/np50017a016

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 NPC148279 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	151
0.1-0.2	1039
0.2-0.3	3472
0.3-0.4	6365
0.4-0.5	9162
0.5-0.6	4379
0.6-0.7	4348
0.7-0.8	1682
0.8-0.85	169
0.85-0.9	107
0.9-0.95	13
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9789	High Similarity	NPC96217
0.9785	High Similarity	NPC26270
0.9375	High Similarity	NPC236585
0.9368	High Similarity	NPC474793
0.9271	High Similarity	NPC267921
0.9263	High Similarity	NPC96839
0.9184	High Similarity	NPC139347
0.9175	High Similarity	NPC46848
0.9167	High Similarity	NPC471038
0.91	High Similarity	NPC88833
0.91	High Similarity	NPC96333
0.9091	High Similarity	NPC101842
0.9082	High Similarity	NPC275990
0.9053	High Similarity	NPC470232
0.901	High Similarity	NPC232133
0.899	High Similarity	NPC87927
0.898	High Similarity	NPC289148
0.898	High Similarity	NPC52899
0.898	High Similarity	NPC14634
0.898	High Similarity	NPC163963
0.8969	High Similarity	NPC38296
0.8969	High Similarity	NPC162459
0.8969	High Similarity	NPC89099
0.8969	High Similarity	NPC38471
0.8969	High Similarity	NPC98837
0.8969	High Similarity	NPC20479
0.8969	High Similarity	NPC28864
0.8958	High Similarity	NPC29410
0.8958	High Similarity	NPC329910
0.8958	High Similarity	NPC13949
0.8958	High Similarity	NPC200054
0.8947	High Similarity	NPC475118
0.8947	High Similarity	NPC470385
0.8947	High Similarity	NPC470386
0.8936	High Similarity	NPC250753
0.8922	High Similarity	NPC469983
0.8911	High Similarity	NPC61071
0.89	High Similarity	NPC202793
0.89	High Similarity	NPC474558
0.8889	High Similarity	NPC286519
0.8889	High Similarity	NPC246736
0.8889	High Similarity	NPC148628
0.8889	High Similarity	NPC76866
0.8889	High Similarity	NPC88203
0.8889	High Similarity	NPC304832
0.8889	High Similarity	NPC214946
0.8878	High Similarity	NPC470388
0.8878	High Similarity	NPC293866
0.8878	High Similarity	NPC287676
0.8866	High Similarity	NPC10864
0.8854	High Similarity	NPC98639
0.8854	High Similarity	NPC470229
0.8842	High Similarity	NPC294263
0.8835	High Similarity	NPC98069
0.8835	High Similarity	NPC49730
0.8824	High Similarity	NPC63841
0.8824	High Similarity	NPC471094
0.8824	High Similarity	NPC473410
0.8824	High Similarity	NPC469984
0.8817	High Similarity	NPC56413
0.8812	High Similarity	NPC103172
0.8812	High Similarity	NPC164600
0.8812	High Similarity	NPC138908
0.8812	High Similarity	NPC200957
0.88	High Similarity	NPC277074
0.88	High Similarity	NPC209298
0.88	High Similarity	NPC216114
0.88	High Similarity	NPC122811
0.8776	High Similarity	NPC78427
0.8776	High Similarity	NPC16911
0.8763	High Similarity	NPC470387
0.875	High Similarity	NPC47853
0.8737	High Similarity	NPC198242
0.8737	High Similarity	NPC211403
0.8725	High Similarity	NPC201908
0.8725	High Similarity	NPC166993
0.8725	High Similarity	NPC471246
0.8725	High Similarity	NPC471474
0.8725	High Similarity	NPC176949
0.8725	High Similarity	NPC186054
0.8713	High Similarity	NPC98603
0.8713	High Similarity	NPC84928
0.87	High Similarity	NPC475803
0.87	High Similarity	NPC309388
0.866	High Similarity	NPC210214
0.866	High Similarity	NPC29112
0.8654	High Similarity	NPC137104
0.8654	High Similarity	NPC471093
0.8654	High Similarity	NPC85391
0.8654	High Similarity	NPC320383
0.8654	High Similarity	NPC474786
0.8646	High Similarity	NPC59350
0.8641	High Similarity	NPC112895
0.8641	High Similarity	NPC218123
0.8641	High Similarity	NPC231278
0.8641	High Similarity	NPC273155
0.8627	High Similarity	NPC56656
0.8627	High Similarity	NPC307660
0.8627	High Similarity	NPC130511
0.8614	High Similarity	NPC159442
0.86	High Similarity	NPC39683
0.86	High Similarity	NPC471790
0.86	High Similarity	NPC252614
0.8586	High Similarity	NPC109059
0.8586	High Similarity	NPC288
0.8571	High Similarity	NPC29505
0.8571	High Similarity	NPC264979
0.8571	High Similarity	NPC219353
0.8571	High Similarity	NPC213320
0.8571	High Similarity	NPC329953
0.8571	High Similarity	NPC135548
0.8558	High Similarity	NPC102741
0.8558	High Similarity	NPC274827
0.8558	High Similarity	NPC131903
0.8557	High Similarity	NPC272635
0.8557	High Similarity	NPC169751
0.8544	High Similarity	NPC469746
0.8542	High Similarity	NPC470230
0.8529	High Similarity	NPC301787
0.8529	High Similarity	NPC96268
0.8529	High Similarity	NPC13149
0.85	High Similarity	NPC293890
0.8491	Intermediate Similarity	NPC474927
0.8491	Intermediate Similarity	NPC473352
0.8491	Intermediate Similarity	NPC473397
0.8469	Intermediate Similarity	NPC84018
0.8469	Intermediate Similarity	NPC231060
0.8469	Intermediate Similarity	NPC138245
0.8462	Intermediate Similarity	NPC469733
0.8462	Intermediate Similarity	NPC89860
0.8462	Intermediate Similarity	NPC55973
0.8462	Intermediate Similarity	NPC469729
0.8462	Intermediate Similarity	NPC189663
0.8454	Intermediate Similarity	NPC181594
0.8454	Intermediate Similarity	NPC59170
0.8454	Intermediate Similarity	NPC144739
0.8447	Intermediate Similarity	NPC12823
0.8447	Intermediate Similarity	NPC295366
0.8447	Intermediate Similarity	NPC37600
0.8447	Intermediate Similarity	NPC222833
0.8447	Intermediate Similarity	NPC4115
0.8438	Intermediate Similarity	NPC180849
0.8438	Intermediate Similarity	NPC80401
0.8431	Intermediate Similarity	NPC470310
0.8416	Intermediate Similarity	NPC253886
0.8416	Intermediate Similarity	NPC121218
0.8411	Intermediate Similarity	NPC471252
0.8411	Intermediate Similarity	NPC132668
0.84	Intermediate Similarity	NPC476806
0.84	Intermediate Similarity	NPC476807
0.8384	Intermediate Similarity	NPC104568
0.8384	Intermediate Similarity	NPC165616
0.8381	Intermediate Similarity	NPC118721
0.8381	Intermediate Similarity	NPC252679
0.8381	Intermediate Similarity	NPC469744
0.8367	Intermediate Similarity	NPC153775
0.8367	Intermediate Similarity	NPC29247
0.8367	Intermediate Similarity	NPC261333
0.8367	Intermediate Similarity	NPC191094
0.8367	Intermediate Similarity	NPC111524
0.8367	Intermediate Similarity	NPC292374
0.8367	Intermediate Similarity	NPC91772
0.8367	Intermediate Similarity	NPC101233
0.8367	Intermediate Similarity	NPC104371
0.8367	Intermediate Similarity	NPC302008
0.8367	Intermediate Similarity	NPC129004
0.8367	Intermediate Similarity	NPC215271
0.8367	Intermediate Similarity	NPC289539
0.8365	Intermediate Similarity	NPC471461
0.8365	Intermediate Similarity	NPC78966
0.8365	Intermediate Similarity	NPC67745
0.8365	Intermediate Similarity	NPC284732
0.8351	Intermediate Similarity	NPC476168
0.8351	Intermediate Similarity	NPC299185
0.835	Intermediate Similarity	NPC244247
0.8333	Intermediate Similarity	NPC170615
0.8333	Intermediate Similarity	NPC272472
0.8333	Intermediate Similarity	NPC243354
0.8333	Intermediate Similarity	NPC471043
0.8318	Intermediate Similarity	NPC476964
0.8317	Intermediate Similarity	NPC94906
0.8316	Intermediate Similarity	NPC174619
0.8316	Intermediate Similarity	NPC259009
0.8316	Intermediate Similarity	NPC153604
0.8302	Intermediate Similarity	NPC473324
0.8302	Intermediate Similarity	NPC100908
0.8302	Intermediate Similarity	NPC471476
0.83	Intermediate Similarity	NPC111187
0.83	Intermediate Similarity	NPC190080
0.83	Intermediate Similarity	NPC253586
0.8286	Intermediate Similarity	NPC37628
0.8286	Intermediate Similarity	NPC211224
0.8269	Intermediate Similarity	NPC285927
0.8269	Intermediate Similarity	NPC265127
0.8265	Intermediate Similarity	NPC82138
0.8257	Intermediate Similarity	NPC229752
0.8257	Intermediate Similarity	NPC88945
0.8252	Intermediate Similarity	NPC469985
0.8247	Intermediate Similarity	NPC261994
0.8247	Intermediate Similarity	NPC470378

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC148279 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	152
0.1-0.2	1764
0.2-0.3	3816
0.3-0.4	2214
0.4-0.5	722
0.5-0.6	235
0.6-0.7	154
0.7-0.8	104
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
0.785	Intermediate Similarity	NPD5697	Approved
0.78	Intermediate Similarity	NPD8034	Phase 2
0.78	Intermediate Similarity	NPD8035	Phase 2
0.7778	Intermediate Similarity	NPD6881	Approved
0.7778	Intermediate Similarity	NPD6899	Approved
0.7757	Intermediate Similarity	NPD6675	Approved
0.7757	Intermediate Similarity	NPD6402	Approved
0.7757	Intermediate Similarity	NPD5739	Approved
0.7757	Intermediate Similarity	NPD7128	Approved
0.7727	Intermediate Similarity	NPD6650	Approved
0.7727	Intermediate Similarity	NPD6649	Approved
0.7706	Intermediate Similarity	NPD6372	Approved
0.7706	Intermediate Similarity	NPD6014	Approved
0.7706	Intermediate Similarity	NPD6373	Approved
0.7706	Intermediate Similarity	NPD6013	Approved
0.7706	Intermediate Similarity	NPD6012	Approved
0.7685	Intermediate Similarity	NPD5701	Approved
0.767	Intermediate Similarity	NPD4697	Phase 3
0.7652	Intermediate Similarity	NPD6319	Approved
0.7636	Intermediate Similarity	NPD6883	Approved
0.7636	Intermediate Similarity	NPD7290	Approved
0.7636	Intermediate Similarity	NPD7102	Approved
0.7615	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD6011	Approved
0.7615	Intermediate Similarity	NPD7320	Approved
0.7568	Intermediate Similarity	NPD8130	Phase 1
0.7568	Intermediate Similarity	NPD6869	Approved
0.7568	Intermediate Similarity	NPD6847	Approved
0.7568	Intermediate Similarity	NPD6617	Approved
0.7551	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7549	Intermediate Similarity	NPD6399	Phase 3
0.75	Intermediate Similarity	NPD6882	Approved
0.75	Intermediate Similarity	NPD8297	Approved
0.7453	Intermediate Similarity	NPD5285	Approved
0.7453	Intermediate Similarity	NPD4696	Approved
0.7453	Intermediate Similarity	NPD5286	Approved
0.7451	Intermediate Similarity	NPD6079	Approved
0.7434	Intermediate Similarity	NPD4632	Approved
0.7431	Intermediate Similarity	NPD6008	Approved
0.7429	Intermediate Similarity	NPD4755	Approved
0.7426	Intermediate Similarity	NPD5328	Approved
0.7395	Intermediate Similarity	NPD7492	Approved
0.735	Intermediate Similarity	NPD6054	Approved
0.7333	Intermediate Similarity	NPD5221	Approved
0.7333	Intermediate Similarity	NPD6616	Approved
0.7333	Intermediate Similarity	NPD5222	Approved
0.7333	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD4634	Approved
0.7315	Intermediate Similarity	NPD5225	Approved
0.7315	Intermediate Similarity	NPD4633	Approved
0.7315	Intermediate Similarity	NPD5226	Approved
0.7315	Intermediate Similarity	NPD5224	Approved
0.7315	Intermediate Similarity	NPD5211	Phase 2
0.7304	Intermediate Similarity	NPD6274	Approved
0.73	Intermediate Similarity	NPD3618	Phase 1
0.7295	Intermediate Similarity	NPD7319	Approved
0.729	Intermediate Similarity	NPD4700	Approved
0.7288	Intermediate Similarity	NPD6015	Approved
0.7288	Intermediate Similarity	NPD6016	Approved
0.7273	Intermediate Similarity	NPD7078	Approved
0.7264	Intermediate Similarity	NPD7902	Approved
0.7264	Intermediate Similarity	NPD5173	Approved
0.7257	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD5175	Approved
0.7248	Intermediate Similarity	NPD5174	Approved
0.7241	Intermediate Similarity	NPD6009	Approved
0.7241	Intermediate Similarity	NPD7115	Discovery
0.7227	Intermediate Similarity	NPD5988	Approved
0.7227	Intermediate Similarity	NPD6370	Approved
0.7222	Intermediate Similarity	NPD5223	Approved
0.7213	Intermediate Similarity	NPD7736	Approved
0.7203	Intermediate Similarity	NPD6059	Approved
0.7196	Intermediate Similarity	NPD7638	Approved
0.719	Intermediate Similarity	NPD7507	Approved
0.7182	Intermediate Similarity	NPD5141	Approved
0.7167	Intermediate Similarity	NPD8328	Phase 3
0.7143	Intermediate Similarity	NPD7748	Approved
0.7143	Intermediate Similarity	NPD5983	Phase 2
0.7131	Intermediate Similarity	NPD8293	Discontinued
0.713	Intermediate Similarity	NPD7640	Approved
0.713	Intermediate Similarity	NPD7639	Approved
0.7119	Intermediate Similarity	NPD7101	Approved
0.7119	Intermediate Similarity	NPD7100	Approved
0.7115	Intermediate Similarity	NPD7515	Phase 2
0.7115	Intermediate Similarity	NPD6411	Approved
0.7103	Intermediate Similarity	NPD6083	Phase 2
0.7103	Intermediate Similarity	NPD6084	Phase 2
0.7094	Intermediate Similarity	NPD6317	Approved
0.7083	Intermediate Similarity	NPD6116	Phase 1
0.7059	Intermediate Similarity	NPD3573	Approved
0.7048	Intermediate Similarity	NPD4202	Approved
0.7037	Intermediate Similarity	NPD4225	Approved
0.7037	Intermediate Similarity	NPD5696	Approved
0.7034	Intermediate Similarity	NPD6335	Approved
0.7034	Intermediate Similarity	NPD6314	Approved
0.7034	Intermediate Similarity	NPD6313	Approved
0.7025	Intermediate Similarity	NPD7604	Phase 2
0.701	Intermediate Similarity	NPD6697	Approved
0.701	Intermediate Similarity	NPD6114	Approved
0.701	Intermediate Similarity	NPD6115	Approved
0.701	Intermediate Similarity	NPD6118	Approved
0.7009	Intermediate Similarity	NPD6868	Approved
0.7	Intermediate Similarity	NPD4788	Approved
0.7	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD4730	Approved
0.6991	Remote Similarity	NPD4729	Approved
0.6991	Remote Similarity	NPD5128	Approved
0.6983	Remote Similarity	NPD8133	Approved
0.6981	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD7900	Approved
0.6979	Remote Similarity	NPD6117	Approved
0.6964	Remote Similarity	NPD4767	Approved
0.6964	Remote Similarity	NPD4768	Approved
0.6961	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD4754	Approved
0.6931	Remote Similarity	NPD4786	Approved
0.693	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6101	Approved
0.6923	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD5695	Phase 3
0.6911	Remote Similarity	NPD6336	Discontinued
0.6903	Remote Similarity	NPD6412	Phase 2
0.69	Remote Similarity	NPD3667	Approved
0.6875	Remote Similarity	NPD3703	Phase 2
0.687	Remote Similarity	NPD5249	Phase 3
0.687	Remote Similarity	NPD5250	Approved
0.687	Remote Similarity	NPD5251	Approved
0.687	Remote Similarity	NPD5248	Approved
0.687	Remote Similarity	NPD5247	Approved
0.686	Remote Similarity	NPD6908	Approved
0.686	Remote Similarity	NPD6909	Approved
0.686	Remote Similarity	NPD6921	Approved
0.6842	Remote Similarity	NPD6686	Approved
0.6827	Remote Similarity	NPD5737	Approved
0.6827	Remote Similarity	NPD6672	Approved
0.681	Remote Similarity	NPD5216	Approved
0.681	Remote Similarity	NPD5215	Approved
0.681	Remote Similarity	NPD5217	Approved
0.6796	Remote Similarity	NPD7521	Approved
0.6796	Remote Similarity	NPD7146	Approved
0.6796	Remote Similarity	NPD6409	Approved
0.6796	Remote Similarity	NPD7334	Approved
0.6796	Remote Similarity	NPD6684	Approved
0.6796	Remote Similarity	NPD5330	Approved
0.6783	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6771	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD3666	Approved
0.6765	Remote Similarity	NPD3665	Phase 1
0.6765	Remote Similarity	NPD3133	Approved
0.6762	Remote Similarity	NPD4753	Phase 2
0.6759	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD5210	Approved
0.6759	Remote Similarity	NPD4629	Approved
0.6759	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD5135	Approved
0.6724	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD5169	Approved
0.6724	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD3702	Approved
0.6696	Remote Similarity	NPD5168	Approved
0.6696	Remote Similarity	NPD7632	Discontinued
0.6667	Remote Similarity	NPD6903	Approved
0.6667	Remote Similarity	NPD6033	Approved
0.6667	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5127	Approved
0.6636	Remote Similarity	NPD5284	Approved
0.6636	Remote Similarity	NPD5281	Approved
0.6591	Remote Similarity	NPD6333	Approved
0.6591	Remote Similarity	NPD6334	Approved
0.6574	Remote Similarity	NPD5778	Approved
0.6574	Remote Similarity	NPD5779	Approved
0.6562	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD7525	Registered
0.6526	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6514	Remote Similarity	NPD6001	Approved
0.6514	Remote Similarity	NPD5282	Discontinued
0.65	Remote Similarity	NPD5167	Approved
0.6481	Remote Similarity	NPD7637	Suspended
0.6476	Remote Similarity	NPD5279	Phase 3
0.6471	Remote Similarity	NPD6053	Discontinued
0.6466	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.646	Remote Similarity	NPD1700	Approved
0.6449	Remote Similarity	NPD6904	Approved
0.6449	Remote Similarity	NPD6673	Approved
0.6449	Remote Similarity	NPD6080	Approved
0.6442	Remote Similarity	NPD3668	Phase 3
0.6435	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD4223	Phase 3
0.6408	Remote Similarity	NPD4221	Approved
0.6408	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD6435	Approved
0.6383	Remote Similarity	NPD4224	Phase 2
0.6381	Remote Similarity	NPD1694	Approved
0.6355	Remote Similarity	NPD5208	Approved
0.6341	Remote Similarity	NPD7327	Approved
0.6341	Remote Similarity	NPD7328	Approved
0.633	Remote Similarity	NPD5693	Phase 1

Structure

CID148279 OpenBabel06191715522D 29 32 0 0 1 0 0 0 0 0999 V2000 2.6312 -1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -5.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -2.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -4.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -5.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -2.4570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 -2.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4185 -1.6380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7093 -0.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5283 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7092 -1.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1067 -2.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -5.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -2.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 -0.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -0.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -4.8044 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 11 2 0 0 0 0 2 12 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 23 2 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 24 2 0 0 0 0 12 28 1 0 0 0 0 13 7 1 6 0 0 0 14 17 1 0 0 0 0 14 25 1 6 0 0 0 15 20 1 0 0 0 0 15 22 1 6 0 0 0 16 22 1 6 0 0 0 16 29 1 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 21 8 1 1 0 0 0 22 10 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	442047
ChEMBL	CHEMBL453800
ZINC

Physicochemical Properties

Molecular Weight:	404.18
ALogP:	-0.722
MLogP:	3.11
XLogP:	1.675
# Rotatable Bonds:	8
Polar Surface Area:	106.97
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	29

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