NPASS Natural Product

Natural Product: NPC26270

Natural Product ID:	NPC26270
Common Name:	Trichorabdal B
IUPAC Name:
Synonyms:
Molecular Formula:	C22H28O7
Standard InCHIKey:	BUJZGALXYNSLEB-KZNLHOGRSA-N
Standard InCHI:	InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15-,16-,17-,20+,21+,22+/m1/s1
Canonical SMILES:	O=C[C@@H]1[C@@](C)(CCC[C@@]21COC(=O)[C@]13[C@@H]2[C@H](O)C[C@H](C1)C(=C)C3=O)COC(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	PMID[17665952]
NPO8333	Isodon trichocarpa	Species	Lamiaceae	Eukaryota	HerDing*
NPO8427	Isodon enanderianus	Species	Lamiaceae	Eukaryota	HerDing*
NPO8427	Isodon enanderianus	Species	Lamiaceae	Eukaryota	TCMID*
NPO8333	Isodon trichocarpa	Species	Lamiaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	17665952
NPT1097	Cell Line	MKN-45	Homo sapiens	IC50	>	10000	nM	17665952
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	10000	nM	17665952

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 NPC26270 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	144
0.1-0.2	1013
0.2-0.3	3653
0.3-0.4	6676
0.4-0.5	8835
0.5-0.6	4465
0.6-0.7	4457
0.7-0.8	1401
0.8-0.85	152
0.85-0.9	83
0.9-0.95	8
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9785	High Similarity	NPC148279
0.9579	High Similarity	NPC96217
0.9468	High Similarity	NPC267921
0.9167	High Similarity	NPC236585
0.9158	High Similarity	NPC471038
0.9158	High Similarity	NPC474793
0.913	High Similarity	NPC250753
0.9053	High Similarity	NPC96839
0.9043	High Similarity	NPC470232
0.9011	High Similarity	NPC56413
0.899	High Similarity	NPC103172
0.899	High Similarity	NPC164600
0.898	High Similarity	NPC139347
0.8969	High Similarity	NPC46848
0.8947	High Similarity	NPC200054
0.8947	High Similarity	NPC29410
0.8947	High Similarity	NPC329910
0.8936	High Similarity	NPC470385
0.8936	High Similarity	NPC470386
0.8936	High Similarity	NPC475118
0.89	High Similarity	NPC88833
0.89	High Similarity	NPC96333
0.8889	High Similarity	NPC101842
0.8878	High Similarity	NPC275990
0.8866	High Similarity	NPC470388
0.8842	High Similarity	NPC470229
0.8842	High Similarity	NPC98639
0.8812	High Similarity	NPC232133
0.8788	High Similarity	NPC87927
0.8788	High Similarity	NPC277074
0.8788	High Similarity	NPC122811
0.8788	High Similarity	NPC209298
0.8776	High Similarity	NPC163963
0.8776	High Similarity	NPC14634
0.8776	High Similarity	NPC289148
0.8776	High Similarity	NPC52899
0.8763	High Similarity	NPC38471
0.8763	High Similarity	NPC98837
0.8763	High Similarity	NPC28864
0.8763	High Similarity	NPC89099
0.8763	High Similarity	NPC38296
0.8763	High Similarity	NPC162459
0.8763	High Similarity	NPC20479
0.875	High Similarity	NPC470387
0.875	High Similarity	NPC13949
0.8737	High Similarity	NPC47853
0.8725	High Similarity	NPC469983
0.8723	High Similarity	NPC211403
0.8723	High Similarity	NPC198242
0.8713	High Similarity	NPC61071
0.8713	High Similarity	NPC186054
0.8713	High Similarity	NPC471474
0.87	High Similarity	NPC474558
0.87	High Similarity	NPC202793
0.8687	High Similarity	NPC304832
0.8687	High Similarity	NPC148628
0.8687	High Similarity	NPC214946
0.8687	High Similarity	NPC286519
0.8687	High Similarity	NPC246736
0.8687	High Similarity	NPC88203
0.8687	High Similarity	NPC76866
0.8673	High Similarity	NPC293866
0.8673	High Similarity	NPC287676
0.866	High Similarity	NPC10864
0.8641	High Similarity	NPC98069
0.8641	High Similarity	NPC49730
0.8632	High Similarity	NPC294263
0.8627	High Similarity	NPC473410
0.8627	High Similarity	NPC471094
0.8627	High Similarity	NPC469984
0.8627	High Similarity	NPC63841
0.8614	High Similarity	NPC200957
0.8614	High Similarity	NPC138908
0.8614	High Similarity	NPC56656
0.86	High Similarity	NPC159442
0.86	High Similarity	NPC216114
0.8586	High Similarity	NPC252614
0.8586	High Similarity	NPC39683
0.8571	High Similarity	NPC288
0.8571	High Similarity	NPC109059
0.8571	High Similarity	NPC16911
0.8571	High Similarity	NPC78427
0.8557	High Similarity	NPC219353
0.8529	High Similarity	NPC471246
0.8529	High Similarity	NPC201908
0.8529	High Similarity	NPC176949
0.8529	High Similarity	NPC166993
0.8526	High Similarity	NPC470230
0.8515	High Similarity	NPC96268
0.8515	High Similarity	NPC98603
0.8515	High Similarity	NPC84928
0.85	High Similarity	NPC475803
0.85	High Similarity	NPC309388
0.8462	Intermediate Similarity	NPC85391
0.8462	Intermediate Similarity	NPC471093
0.8462	Intermediate Similarity	NPC474786
0.8462	Intermediate Similarity	NPC137104
0.8462	Intermediate Similarity	NPC320383
0.8454	Intermediate Similarity	NPC210214
0.8454	Intermediate Similarity	NPC29112
0.8447	Intermediate Similarity	NPC231278
0.8447	Intermediate Similarity	NPC218123
0.8447	Intermediate Similarity	NPC112895
0.8447	Intermediate Similarity	NPC273155
0.8438	Intermediate Similarity	NPC59350
0.8438	Intermediate Similarity	NPC82138
0.8431	Intermediate Similarity	NPC307660
0.8431	Intermediate Similarity	NPC130511
0.8421	Intermediate Similarity	NPC80401
0.84	Intermediate Similarity	NPC471790
0.8387	Intermediate Similarity	NPC471042
0.8381	Intermediate Similarity	NPC329953
0.8381	Intermediate Similarity	NPC213320
0.8381	Intermediate Similarity	NPC29505
0.8367	Intermediate Similarity	NPC165616
0.8367	Intermediate Similarity	NPC104568
0.8367	Intermediate Similarity	NPC135548
0.8367	Intermediate Similarity	NPC264979
0.8365	Intermediate Similarity	NPC102741
0.8365	Intermediate Similarity	NPC274827
0.8365	Intermediate Similarity	NPC131903
0.8351	Intermediate Similarity	NPC169751
0.8351	Intermediate Similarity	NPC302008
0.8351	Intermediate Similarity	NPC272635
0.8351	Intermediate Similarity	NPC191094
0.835	Intermediate Similarity	NPC469746
0.8333	Intermediate Similarity	NPC476168
0.8333	Intermediate Similarity	NPC301787
0.8333	Intermediate Similarity	NPC13149
0.8333	Intermediate Similarity	NPC278106
0.8317	Intermediate Similarity	NPC272472
0.8316	Intermediate Similarity	NPC200580
0.8316	Intermediate Similarity	NPC471043
0.8302	Intermediate Similarity	NPC473352
0.8302	Intermediate Similarity	NPC474927
0.8302	Intermediate Similarity	NPC473397
0.83	Intermediate Similarity	NPC293890
0.8298	Intermediate Similarity	NPC259009
0.8298	Intermediate Similarity	NPC153604
0.8269	Intermediate Similarity	NPC469729
0.8269	Intermediate Similarity	NPC211224
0.8269	Intermediate Similarity	NPC189663
0.8269	Intermediate Similarity	NPC89860
0.8269	Intermediate Similarity	NPC469733
0.8269	Intermediate Similarity	NPC55973
0.8265	Intermediate Similarity	NPC138245
0.8265	Intermediate Similarity	NPC84018
0.8265	Intermediate Similarity	NPC231060
0.8261	Intermediate Similarity	NPC118800
0.8252	Intermediate Similarity	NPC4115
0.8252	Intermediate Similarity	NPC37600
0.8252	Intermediate Similarity	NPC295366
0.8252	Intermediate Similarity	NPC12823
0.8252	Intermediate Similarity	NPC222833
0.8247	Intermediate Similarity	NPC181594
0.8247	Intermediate Similarity	NPC59170
0.8247	Intermediate Similarity	NPC144739
0.8235	Intermediate Similarity	NPC470310
0.8235	Intermediate Similarity	NPC469985
0.8229	Intermediate Similarity	NPC180849
0.8224	Intermediate Similarity	NPC471252
0.8224	Intermediate Similarity	NPC132668
0.8218	Intermediate Similarity	NPC253886
0.8218	Intermediate Similarity	NPC81530
0.8218	Intermediate Similarity	NPC121218
0.8208	Intermediate Similarity	NPC470281
0.82	Intermediate Similarity	NPC476806
0.82	Intermediate Similarity	NPC476807
0.819	Intermediate Similarity	NPC252679
0.819	Intermediate Similarity	NPC118721
0.819	Intermediate Similarity	NPC469744
0.8173	Intermediate Similarity	NPC78966
0.8173	Intermediate Similarity	NPC284732
0.8173	Intermediate Similarity	NPC471461
0.8173	Intermediate Similarity	NPC67745
0.8172	Intermediate Similarity	NPC146683
0.8163	Intermediate Similarity	NPC261333
0.8163	Intermediate Similarity	NPC292374
0.8163	Intermediate Similarity	NPC215271
0.8163	Intermediate Similarity	NPC29247
0.8163	Intermediate Similarity	NPC41649
0.8163	Intermediate Similarity	NPC104371
0.8163	Intermediate Similarity	NPC129004
0.8163	Intermediate Similarity	NPC101233
0.8163	Intermediate Similarity	NPC289539
0.8163	Intermediate Similarity	NPC303863
0.8163	Intermediate Similarity	NPC153775
0.8163	Intermediate Similarity	NPC91772
0.8163	Intermediate Similarity	NPC111524
0.8155	Intermediate Similarity	NPC244247
0.8148	Intermediate Similarity	NPC243354
0.8144	Intermediate Similarity	NPC299185
0.8144	Intermediate Similarity	NPC476934
0.8137	Intermediate Similarity	NPC136289
0.8137	Intermediate Similarity	NPC170615
0.8131	Intermediate Similarity	NPC476964
0.8119	Intermediate Similarity	NPC94906
0.8113	Intermediate Similarity	NPC473324
0.8113	Intermediate Similarity	NPC471476
0.8113	Intermediate Similarity	NPC100908

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC26270 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	1713
0.2-0.3	3904
0.3-0.4	2182
0.4-0.5	721
0.5-0.6	226
0.6-0.7	172
0.7-0.8	95
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
0.7778	Intermediate Similarity	NPD8034	Phase 2
0.7778	Intermediate Similarity	NPD8035	Phase 2
0.7664	Intermediate Similarity	NPD5697	Approved
0.7647	Intermediate Similarity	NPD4697	Phase 3
0.7593	Intermediate Similarity	NPD6881	Approved
0.7593	Intermediate Similarity	NPD6899	Approved
0.7593	Intermediate Similarity	NPD6011	Approved
0.757	Intermediate Similarity	NPD7128	Approved
0.757	Intermediate Similarity	NPD6675	Approved
0.757	Intermediate Similarity	NPD5739	Approved
0.757	Intermediate Similarity	NPD6402	Approved
0.7545	Intermediate Similarity	NPD6650	Approved
0.7545	Intermediate Similarity	NPD6649	Approved
0.7526	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7525	Intermediate Similarity	NPD6399	Phase 3
0.7523	Intermediate Similarity	NPD6372	Approved
0.7523	Intermediate Similarity	NPD6014	Approved
0.7523	Intermediate Similarity	NPD6013	Approved
0.7523	Intermediate Similarity	NPD6373	Approved
0.7523	Intermediate Similarity	NPD6012	Approved
0.75	Intermediate Similarity	NPD5701	Approved
0.7478	Intermediate Similarity	NPD6319	Approved
0.7455	Intermediate Similarity	NPD6883	Approved
0.7455	Intermediate Similarity	NPD7102	Approved
0.7455	Intermediate Similarity	NPD7290	Approved
0.7431	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD7320	Approved
0.7426	Intermediate Similarity	NPD6079	Approved
0.7411	Intermediate Similarity	NPD4632	Approved
0.7407	Intermediate Similarity	NPD6008	Approved
0.74	Intermediate Similarity	NPD5328	Approved
0.7387	Intermediate Similarity	NPD6617	Approved
0.7387	Intermediate Similarity	NPD8130	Phase 1
0.7387	Intermediate Similarity	NPD6847	Approved
0.7387	Intermediate Similarity	NPD6869	Approved
0.7321	Intermediate Similarity	NPD6882	Approved
0.7321	Intermediate Similarity	NPD8297	Approved
0.7308	Intermediate Similarity	NPD5222	Approved
0.7308	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5221	Approved
0.7273	Intermediate Similarity	NPD3618	Phase 1
0.7264	Intermediate Similarity	NPD5286	Approved
0.7264	Intermediate Similarity	NPD5285	Approved
0.7264	Intermediate Similarity	NPD4696	Approved
0.7238	Intermediate Similarity	NPD7902	Approved
0.7238	Intermediate Similarity	NPD5173	Approved
0.7238	Intermediate Similarity	NPD4755	Approved
0.7232	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7227	Intermediate Similarity	NPD7492	Approved
0.7217	Intermediate Similarity	NPD6009	Approved
0.7196	Intermediate Similarity	NPD5223	Approved
0.7179	Intermediate Similarity	NPD6054	Approved
0.717	Intermediate Similarity	NPD7638	Approved
0.7167	Intermediate Similarity	NPD6616	Approved
0.7143	Intermediate Similarity	NPD4788	Approved
0.7143	Intermediate Similarity	NPD4634	Approved
0.7131	Intermediate Similarity	NPD7319	Approved
0.713	Intermediate Similarity	NPD5225	Approved
0.713	Intermediate Similarity	NPD5211	Phase 2
0.713	Intermediate Similarity	NPD6274	Approved
0.713	Intermediate Similarity	NPD4633	Approved
0.713	Intermediate Similarity	NPD5224	Approved
0.713	Intermediate Similarity	NPD5226	Approved
0.7119	Intermediate Similarity	NPD5983	Phase 2
0.7119	Intermediate Similarity	NPD6015	Approved
0.7119	Intermediate Similarity	NPD6016	Approved
0.7115	Intermediate Similarity	NPD7748	Approved
0.7107	Intermediate Similarity	NPD7078	Approved
0.7103	Intermediate Similarity	NPD7639	Approved
0.7103	Intermediate Similarity	NPD4700	Approved
0.7103	Intermediate Similarity	NPD7640	Approved
0.71	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD7515	Phase 2
0.7087	Intermediate Similarity	NPD6411	Approved
0.7075	Intermediate Similarity	NPD6083	Phase 2
0.7075	Intermediate Similarity	NPD6084	Phase 2
0.7069	Intermediate Similarity	NPD7115	Discovery
0.7069	Intermediate Similarity	NPD6317	Approved
0.7064	Intermediate Similarity	NPD5175	Approved
0.7064	Intermediate Similarity	NPD5174	Approved
0.7059	Intermediate Similarity	NPD6370	Approved
0.7059	Intermediate Similarity	NPD5988	Approved
0.7053	Intermediate Similarity	NPD6116	Phase 1
0.7049	Intermediate Similarity	NPD7736	Approved
0.7034	Intermediate Similarity	NPD6059	Approved
0.703	Intermediate Similarity	NPD3573	Approved
0.7025	Intermediate Similarity	NPD7507	Approved
0.7019	Intermediate Similarity	NPD4202	Approved
0.7009	Intermediate Similarity	NPD5696	Approved
0.7009	Intermediate Similarity	NPD6313	Approved
0.7009	Intermediate Similarity	NPD6335	Approved
0.7009	Intermediate Similarity	NPD6314	Approved
0.7	Intermediate Similarity	NPD7604	Phase 2
0.7	Intermediate Similarity	NPD5141	Approved
0.7	Intermediate Similarity	NPD8328	Phase 3
0.6983	Remote Similarity	NPD6868	Approved
0.6979	Remote Similarity	NPD6118	Approved
0.6979	Remote Similarity	NPD6114	Approved
0.6979	Remote Similarity	NPD6115	Approved
0.6979	Remote Similarity	NPD6697	Approved
0.6975	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6967	Remote Similarity	NPD8293	Discontinued
0.6961	Remote Similarity	NPD5737	Approved
0.6961	Remote Similarity	NPD6672	Approved
0.6952	Remote Similarity	NPD7900	Approved
0.6952	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD7100	Approved
0.6949	Remote Similarity	NPD7101	Approved
0.6947	Remote Similarity	NPD6117	Approved
0.6931	Remote Similarity	NPD7521	Approved
0.6931	Remote Similarity	NPD6409	Approved
0.6931	Remote Similarity	NPD7334	Approved
0.6931	Remote Similarity	NPD7146	Approved
0.6931	Remote Similarity	NPD6684	Approved
0.6931	Remote Similarity	NPD5330	Approved
0.6909	Remote Similarity	NPD4754	Approved
0.69	Remote Similarity	NPD3666	Approved
0.69	Remote Similarity	NPD3665	Phase 1
0.69	Remote Similarity	NPD4786	Approved
0.69	Remote Similarity	NPD3133	Approved
0.6893	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD6101	Approved
0.6887	Remote Similarity	NPD5695	Phase 3
0.6887	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD6336	Discontinued
0.6875	Remote Similarity	NPD6412	Phase 2
0.6869	Remote Similarity	NPD3667	Approved
0.6852	Remote Similarity	NPD4225	Approved
0.6842	Remote Similarity	NPD3703	Phase 2
0.6842	Remote Similarity	NPD3702	Approved
0.6814	Remote Similarity	NPD5128	Approved
0.6814	Remote Similarity	NPD6686	Approved
0.6814	Remote Similarity	NPD4730	Approved
0.6814	Remote Similarity	NPD4729	Approved
0.681	Remote Similarity	NPD8133	Approved
0.6796	Remote Similarity	NPD6903	Approved
0.6796	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD4767	Approved
0.6786	Remote Similarity	NPD4768	Approved
0.678	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD5284	Approved
0.6762	Remote Similarity	NPD5281	Approved
0.6754	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD4753	Phase 2
0.6729	Remote Similarity	NPD5210	Approved
0.6729	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6729	Remote Similarity	NPD4629	Approved
0.6696	Remote Similarity	NPD5248	Approved
0.6696	Remote Similarity	NPD5249	Phase 3
0.6696	Remote Similarity	NPD5247	Approved
0.6696	Remote Similarity	NPD5250	Approved
0.6696	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD5251	Approved
0.6696	Remote Similarity	NPD5135	Approved
0.6696	Remote Similarity	NPD5169	Approved
0.6694	Remote Similarity	NPD6909	Approved
0.6694	Remote Similarity	NPD6908	Approved
0.6694	Remote Similarity	NPD6921	Approved
0.6667	Remote Similarity	NPD7632	Discontinued
0.6667	Remote Similarity	NPD5168	Approved
0.664	Remote Similarity	NPD6033	Approved
0.6638	Remote Similarity	NPD5127	Approved
0.6638	Remote Similarity	NPD5216	Approved
0.6638	Remote Similarity	NPD5215	Approved
0.6638	Remote Similarity	NPD5217	Approved
0.6636	Remote Similarity	NPD6001	Approved
0.6609	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6602	Remote Similarity	NPD5279	Phase 3
0.6571	Remote Similarity	NPD6904	Approved
0.6571	Remote Similarity	NPD6080	Approved
0.6571	Remote Similarity	NPD6673	Approved
0.6565	Remote Similarity	NPD6333	Approved
0.6565	Remote Similarity	NPD6334	Approved
0.6552	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD5779	Approved
0.6542	Remote Similarity	NPD5778	Approved
0.6535	Remote Similarity	NPD4221	Approved
0.6535	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD4223	Phase 3
0.6526	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4224	Phase 2
0.6505	Remote Similarity	NPD1694	Approved
0.65	Remote Similarity	NPD7525	Registered
0.6489	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD5282	Discontinued
0.6476	Remote Similarity	NPD5208	Approved
0.6471	Remote Similarity	NPD5167	Approved
0.6449	Remote Similarity	NPD7637	Suspended
0.6449	Remote Similarity	NPD5693	Phase 1
0.6442	Remote Similarity	NPD6098	Approved
0.6441	Remote Similarity	NPD6053	Discontinued
0.6413	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD3668	Phase 3
0.6408	Remote Similarity	NPD4197	Approved
0.6373	Remote Similarity	NPD6435	Approved
0.6355	Remote Similarity	NPD5207	Approved
0.6355	Remote Similarity	NPD5692	Phase 3

Structure

CID26270 OpenBabel06191715352D 29 32 0 0 1 0 0 0 0 0999 V2000 3.0296 -2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -2.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -3.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 -1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -0.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -2.8336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 -2.8336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6116 -0.9586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.8890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7626 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -1.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8180 -1.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8180 -1.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4053 0.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 -1.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -3.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 -0.6232 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 12 2 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 20 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 23 2 0 0 0 0 10 20 1 0 0 0 0 10 28 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 24 2 0 0 0 0 13 28 1 0 0 0 0 14 7 1 6 0 0 0 15 17 1 0 0 0 0 15 25 1 1 0 0 0 16 20 1 1 0 0 0 16 21 1 0 0 0 0 17 21 1 6 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 3 1 6 0 0 0 21 6 1 1 0 0 0 22 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44445777
ChEMBL	CHEMBL250882
ZINC

Physicochemical Properties

Molecular Weight:	404.18
ALogP:	-1.2396
MLogP:	3.11
XLogP:	1.362
# Rotatable Bonds:	7
Polar Surface Area:	106.97
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	29

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