NPASS Natural Product

Natural Product: NPC472159

Natural Product ID:	NPC472159
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H14O7
Standard InCHIKey:	ILTAFHSQIBJTEW-FQEVSTJZSA-N
Standard InCHI:	InChI=1S/C21H14O7/c1-26-19(24)20(25)18(23)17-12(7-4-8-13(17)22)21(20)27-14-9-2-5-11-6-3-10-15(28-21)16(11)14/h2-10,22,25H,1H3/t20-/m0/s1
Canonical SMILES:	COC(=O)[C@@]1(O)C(=O)c2c(C31Oc1cccc4c1c(O3)ccc4)cccc2O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33512	berkleasmium sp.	Species	NA	Eukaryota				PMID[25237727]

Biological Activity

Activity Type	# Activity
IC50	6
MIC	6

Activity Type	# Activity
Cell Line	2
Organism	7
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT826	Organism	Magnaporthe oryzae	Magnaporthe oryzae	IC50	>	200	ug/ml	21546250
NPT2	Others	Unspecified		IC50	>	10000	nM	1336040
NPT2	Others	Unspecified		IC50	>	10000	nM	19674905
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	22168134
NPT141	Organism	Agrobacterium tumefaciens	Agrobacterium tumefaciens	MIC	>	250	ug/ml	15568791
NPT4150	Organism	Xanthomonas vesicatoria	Xanthomonas vesicatoria	MIC	>	250	ug/ml	23985009
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	18183025
NPT331	Organism	Ralstonia solanacearum	Ralstonia solanacearum	MIC	>	250	ug/ml	18278869
NPT2	Others	Unspecified		IC50	>	10000	nM	23675610
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	>	250	ug/ml	17850214
NPT2921	Organism	Pseudomonas	Pseudomonas	MIC	>	250	ug/ml	15387647
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	250	ug/ml	26351042

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 NPC472159 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	321
0.1-0.2	1300
0.2-0.3	2316
0.3-0.4	5421
0.4-0.5	7327
0.5-0.6	3745
0.6-0.7	4866
0.7-0.8	5224
0.8-0.85	365
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9815	High Similarity	NPC472158
0.9509	High Similarity	NPC472160
0.9006	High Similarity	NPC57141
0.8512	High Similarity	NPC73148
0.8471	Intermediate Similarity	NPC88243
0.8448	Intermediate Similarity	NPC470667
0.8391	Intermediate Similarity	NPC85368
0.8385	Intermediate Similarity	NPC306816
0.8354	Intermediate Similarity	NPC277032
0.8353	Intermediate Similarity	NPC216752
0.8343	Intermediate Similarity	NPC328093
0.8343	Intermediate Similarity	NPC186800
0.8333	Intermediate Similarity	NPC47152
0.8303	Intermediate Similarity	NPC470107
0.8303	Intermediate Similarity	NPC267117
0.8294	Intermediate Similarity	NPC96031
0.8284	Intermediate Similarity	NPC264932
0.8284	Intermediate Similarity	NPC311574
0.8282	Intermediate Similarity	NPC301949
0.8276	Intermediate Similarity	NPC287884
0.8276	Intermediate Similarity	NPC8704
0.8276	Intermediate Similarity	NPC298778
0.8263	Intermediate Similarity	NPC203080
0.8256	Intermediate Similarity	NPC99216
0.8256	Intermediate Similarity	NPC178281
0.8253	Intermediate Similarity	NPC471229
0.8239	Intermediate Similarity	NPC68381
0.8235	Intermediate Similarity	NPC172687
0.8225	Intermediate Similarity	NPC477833
0.8225	Intermediate Similarity	NPC161650
0.8225	Intermediate Similarity	NPC210048
0.8225	Intermediate Similarity	NPC473395
0.8218	Intermediate Similarity	NPC222455
0.8218	Intermediate Similarity	NPC137460
0.8214	Intermediate Similarity	NPC476169
0.8204	Intermediate Similarity	NPC210597
0.8202	Intermediate Similarity	NPC299149
0.8202	Intermediate Similarity	NPC114257
0.8202	Intermediate Similarity	NPC277710
0.8202	Intermediate Similarity	NPC153578
0.8193	Intermediate Similarity	NPC295036
0.8192	Intermediate Similarity	NPC324220
0.8192	Intermediate Similarity	NPC475233
0.8192	Intermediate Similarity	NPC312630
0.8187	Intermediate Similarity	NPC173137
0.8187	Intermediate Similarity	NPC314672
0.8182	Intermediate Similarity	NPC203751
0.8176	Intermediate Similarity	NPC55738
0.8176	Intermediate Similarity	NPC472156
0.8171	Intermediate Similarity	NPC267509
0.8167	Intermediate Similarity	NPC231254
0.8166	Intermediate Similarity	NPC13879
0.8161	Intermediate Similarity	NPC298847
0.8161	Intermediate Similarity	NPC150131
0.8161	Intermediate Similarity	NPC292233
0.8161	Intermediate Similarity	NPC249977
0.8156	Intermediate Similarity	NPC475161
0.8156	Intermediate Similarity	NPC477860
0.8156	Intermediate Similarity	NPC97523
0.8155	Intermediate Similarity	NPC301233
0.8155	Intermediate Similarity	NPC100134
0.8155	Intermediate Similarity	NPC209760
0.8155	Intermediate Similarity	NPC185103
0.8155	Intermediate Similarity	NPC303950
0.815	Intermediate Similarity	NPC72016
0.815	Intermediate Similarity	NPC139060
0.815	Intermediate Similarity	NPC329215
0.815	Intermediate Similarity	NPC259007
0.815	Intermediate Similarity	NPC7752
0.815	Intermediate Similarity	NPC204088
0.8146	Intermediate Similarity	NPC35167
0.8144	Intermediate Similarity	NPC39819
0.8144	Intermediate Similarity	NPC115324
0.814	Intermediate Similarity	NPC278329
0.814	Intermediate Similarity	NPC101116
0.814	Intermediate Similarity	NPC472402
0.814	Intermediate Similarity	NPC212099
0.814	Intermediate Similarity	NPC146837
0.814	Intermediate Similarity	NPC27942
0.8136	Intermediate Similarity	NPC108202
0.8136	Intermediate Similarity	NPC199533
0.8136	Intermediate Similarity	NPC470454
0.8136	Intermediate Similarity	NPC474345
0.8133	Intermediate Similarity	NPC477941
0.8132	Intermediate Similarity	NPC205721
0.8129	Intermediate Similarity	NPC470810
0.8129	Intermediate Similarity	NPC471744
0.8129	Intermediate Similarity	NPC139036
0.8125	Intermediate Similarity	NPC190003
0.8125	Intermediate Similarity	NPC149502
0.8125	Intermediate Similarity	NPC271385
0.8125	Intermediate Similarity	NPC271755
0.8125	Intermediate Similarity	NPC254071
0.8125	Intermediate Similarity	NPC175107
0.8125	Intermediate Similarity	NPC76128
0.8125	Intermediate Similarity	NPC5029
0.8125	Intermediate Similarity	NPC222665
0.8125	Intermediate Similarity	NPC30432
0.8125	Intermediate Similarity	NPC111536
0.8122	Intermediate Similarity	NPC241847
0.8121	Intermediate Similarity	NPC472918
0.8118	Intermediate Similarity	NPC476026
0.8118	Intermediate Similarity	NPC208651
0.8118	Intermediate Similarity	NPC6985
0.8118	Intermediate Similarity	NPC474441
0.8118	Intermediate Similarity	NPC206641
0.8118	Intermediate Similarity	NPC177742
0.8118	Intermediate Similarity	NPC474401
0.8118	Intermediate Similarity	NPC476930
0.8118	Intermediate Similarity	NPC474398
0.8114	Intermediate Similarity	NPC259905
0.811	Intermediate Similarity	NPC32470
0.8107	Intermediate Similarity	NPC471116
0.8107	Intermediate Similarity	NPC20541
0.8107	Intermediate Similarity	NPC99199
0.8103	Intermediate Similarity	NPC113093
0.8103	Intermediate Similarity	NPC323137
0.8103	Intermediate Similarity	NPC175082
0.8103	Intermediate Similarity	NPC477517
0.8103	Intermediate Similarity	NPC472150
0.8103	Intermediate Similarity	NPC178851
0.8098	Intermediate Similarity	NPC310340
0.8095	Intermediate Similarity	NPC281272
0.8095	Intermediate Similarity	NPC295646
0.8095	Intermediate Similarity	NPC217447
0.8095	Intermediate Similarity	NPC207624
0.8092	Intermediate Similarity	NPC475183
0.8092	Intermediate Similarity	NPC183672
0.8092	Intermediate Similarity	NPC80068
0.8092	Intermediate Similarity	NPC121703
0.8092	Intermediate Similarity	NPC155640
0.809	Intermediate Similarity	NPC272656
0.809	Intermediate Similarity	NPC289876
0.809	Intermediate Similarity	NPC475246
0.809	Intermediate Similarity	NPC156635
0.809	Intermediate Similarity	NPC154741
0.809	Intermediate Similarity	NPC102053
0.809	Intermediate Similarity	NPC296018
0.809	Intermediate Similarity	NPC61904
0.809	Intermediate Similarity	NPC144097
0.809	Intermediate Similarity	NPC472384
0.809	Intermediate Similarity	NPC472380
0.809	Intermediate Similarity	NPC472382
0.8084	Intermediate Similarity	NPC325983
0.8081	Intermediate Similarity	NPC216496
0.8081	Intermediate Similarity	NPC92589
0.8081	Intermediate Similarity	NPC282169
0.8081	Intermediate Similarity	NPC129217
0.8081	Intermediate Similarity	NPC259957
0.8081	Intermediate Similarity	NPC85707
0.8081	Intermediate Similarity	NPC112418
0.8081	Intermediate Similarity	NPC159579
0.8081	Intermediate Similarity	NPC48093
0.8081	Intermediate Similarity	NPC224530
0.8079	Intermediate Similarity	NPC4390
0.8079	Intermediate Similarity	NPC175230
0.8079	Intermediate Similarity	NPC172033
0.8079	Intermediate Similarity	NPC88560
0.8079	Intermediate Similarity	NPC470336
0.8079	Intermediate Similarity	NPC470335
0.8079	Intermediate Similarity	NPC98776
0.8077	Intermediate Similarity	NPC105591
0.8077	Intermediate Similarity	NPC65489
0.8072	Intermediate Similarity	NPC216624
0.8072	Intermediate Similarity	NPC106328
0.8072	Intermediate Similarity	NPC35150
0.8072	Intermediate Similarity	NPC218569
0.807	Intermediate Similarity	NPC470339
0.807	Intermediate Similarity	NPC152904
0.807	Intermediate Similarity	NPC231475
0.807	Intermediate Similarity	NPC329743
0.807	Intermediate Similarity	NPC476242
0.807	Intermediate Similarity	NPC104677
0.807	Intermediate Similarity	NPC280680
0.807	Intermediate Similarity	NPC279732
0.807	Intermediate Similarity	NPC57072
0.8068	Intermediate Similarity	NPC313304
0.8068	Intermediate Similarity	NPC155763
0.8068	Intermediate Similarity	NPC477572
0.8068	Intermediate Similarity	NPC204937
0.8068	Intermediate Similarity	NPC235260
0.8068	Intermediate Similarity	NPC477571
0.8068	Intermediate Similarity	NPC116864
0.8068	Intermediate Similarity	NPC20505
0.8068	Intermediate Similarity	NPC120220
0.8068	Intermediate Similarity	NPC244776
0.8068	Intermediate Similarity	NPC149011
0.8068	Intermediate Similarity	NPC477573
0.8066	Intermediate Similarity	NPC106700
0.8061	Intermediate Similarity	NPC229190
0.8061	Intermediate Similarity	NPC260946
0.8059	Intermediate Similarity	NPC78492
0.8059	Intermediate Similarity	NPC227062
0.8059	Intermediate Similarity	NPC146211
0.8059	Intermediate Similarity	NPC474638
0.8059	Intermediate Similarity	NPC146636
0.8059	Intermediate Similarity	NPC474360
0.8059	Intermediate Similarity	NPC208152
0.8059	Intermediate Similarity	NPC127406
0.8059	Intermediate Similarity	NPC24640

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472159 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	329
0.1-0.2	907
0.2-0.3	1609
0.3-0.4	2588
0.4-0.5	2120
0.5-0.6	1089
0.6-0.7	353
0.7-0.8	164
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8225	Intermediate Similarity	NPD3749	Approved
0.8057	Intermediate Similarity	NPD3751	Discontinued
0.7978	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD6166	Phase 2
0.7933	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD6232	Discontinued
0.7931	Intermediate Similarity	NPD3787	Discontinued
0.7907	Intermediate Similarity	NPD7075	Discontinued
0.7907	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD7473	Discontinued
0.7889	Intermediate Similarity	NPD8312	Approved
0.7889	Intermediate Similarity	NPD8313	Approved
0.7886	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD1934	Approved
0.7849	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD7819	Suspended
0.7836	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD6797	Phase 2
0.7811	Intermediate Similarity	NPD3226	Approved
0.7809	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD3817	Phase 2
0.7791	Intermediate Similarity	NPD5402	Approved
0.7784	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6559	Discontinued
0.7778	Intermediate Similarity	NPD7251	Discontinued
0.7771	Intermediate Similarity	NPD7199	Phase 2
0.7771	Intermediate Similarity	NPD6959	Discontinued
0.7765	Intermediate Similarity	NPD7074	Phase 3
0.7753	Intermediate Similarity	NPD3818	Discontinued
0.7746	Intermediate Similarity	NPD3882	Suspended
0.7738	Intermediate Similarity	NPD1512	Approved
0.7735	Intermediate Similarity	NPD7808	Phase 3
0.7733	Intermediate Similarity	NPD2801	Approved
0.7733	Intermediate Similarity	NPD1465	Phase 2
0.7733	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6799	Approved
0.7719	Intermediate Similarity	NPD7411	Suspended
0.7709	Intermediate Similarity	NPD7054	Approved
0.7709	Intermediate Similarity	NPD5844	Phase 1
0.7705	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD2346	Discontinued
0.768	Intermediate Similarity	NPD7685	Pre-registration
0.7679	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7472	Approved
0.7661	Intermediate Similarity	NPD6599	Discontinued
0.7651	Intermediate Similarity	NPD3750	Approved
0.764	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD1511	Approved
0.7588	Intermediate Similarity	NPD5403	Approved
0.7586	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD5401	Approved
0.7572	Intermediate Similarity	NPD6801	Discontinued
0.7565	Intermediate Similarity	NPD7435	Discontinued
0.7558	Intermediate Similarity	NPD4380	Phase 2
0.7543	Intermediate Similarity	NPD7768	Phase 2
0.753	Intermediate Similarity	NPD1549	Phase 2
0.75	Intermediate Similarity	NPD6779	Approved
0.75	Intermediate Similarity	NPD6781	Approved
0.75	Intermediate Similarity	NPD6777	Approved
0.75	Intermediate Similarity	NPD6780	Approved
0.75	Intermediate Similarity	NPD6778	Approved
0.75	Intermediate Similarity	NPD6782	Approved
0.75	Intermediate Similarity	NPD6776	Approved
0.7475	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7783	Phase 2
0.7473	Intermediate Similarity	NPD8150	Discontinued
0.7471	Intermediate Similarity	NPD2532	Approved
0.7471	Intermediate Similarity	NPD2533	Approved
0.7471	Intermediate Similarity	NPD2534	Approved
0.747	Intermediate Similarity	NPD2344	Approved
0.744	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD5494	Approved
0.7412	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD3926	Phase 2
0.7384	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD1933	Approved
0.7349	Intermediate Similarity	NPD3748	Approved
0.7349	Intermediate Similarity	NPD1510	Phase 2
0.7347	Intermediate Similarity	NPD7871	Phase 2
0.7347	Intermediate Similarity	NPD7870	Phase 2
0.7337	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7874	Approved
0.7317	Intermediate Similarity	NPD1240	Approved
0.7305	Intermediate Similarity	NPD2935	Discontinued
0.7305	Intermediate Similarity	NPD1551	Phase 2
0.7302	Intermediate Similarity	NPD4287	Approved
0.7301	Intermediate Similarity	NPD2313	Discontinued
0.7301	Intermediate Similarity	NPD3764	Approved
0.7296	Intermediate Similarity	NPD7697	Approved
0.7296	Intermediate Similarity	NPD7696	Phase 3
0.7296	Intermediate Similarity	NPD7698	Approved
0.7294	Intermediate Similarity	NPD2309	Approved
0.7286	Intermediate Similarity	NPD8151	Discontinued
0.7278	Intermediate Similarity	NPD2800	Approved
0.7273	Intermediate Similarity	NPD447	Suspended
0.7263	Intermediate Similarity	NPD919	Approved
0.7263	Intermediate Similarity	NPD6234	Discontinued
0.7262	Intermediate Similarity	NPD5762	Approved
0.7262	Intermediate Similarity	NPD5763	Approved
0.7246	Intermediate Similarity	NPD7033	Discontinued
0.724	Intermediate Similarity	NPD6535	Approved
0.724	Intermediate Similarity	NPD6534	Approved
0.7236	Intermediate Similarity	NPD7701	Phase 2
0.7235	Intermediate Similarity	NPD4628	Phase 3
0.7232	Intermediate Similarity	NPD8455	Phase 2
0.7229	Intermediate Similarity	NPD1607	Approved
0.7225	Intermediate Similarity	NPD6273	Approved
0.7205	Intermediate Similarity	NPD1203	Approved
0.7202	Intermediate Similarity	NPD6100	Approved
0.7202	Intermediate Similarity	NPD6099	Approved
0.7202	Intermediate Similarity	NPD2796	Approved
0.7196	Intermediate Similarity	NPD8434	Phase 2
0.7184	Intermediate Similarity	NPD920	Approved
0.7175	Intermediate Similarity	NPD37	Approved
0.7174	Intermediate Similarity	NPD7228	Approved
0.7172	Intermediate Similarity	NPD8319	Approved
0.7172	Intermediate Similarity	NPD8320	Phase 1
0.7151	Intermediate Similarity	NPD4965	Approved
0.7151	Intermediate Similarity	NPD4967	Phase 2
0.7151	Intermediate Similarity	NPD4966	Approved
0.7143	Intermediate Similarity	NPD7229	Phase 3
0.7143	Intermediate Similarity	NPD2799	Discontinued
0.7135	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5761	Phase 2
0.7135	Intermediate Similarity	NPD5760	Phase 2
0.7129	Intermediate Similarity	NPD7801	Approved
0.7128	Intermediate Similarity	NPD7700	Phase 2
0.7128	Intermediate Similarity	NPD7699	Phase 2
0.7125	Intermediate Similarity	NPD1608	Approved
0.711	Intermediate Similarity	NPD7390	Discontinued
0.7102	Intermediate Similarity	NPD7458	Discontinued
0.7101	Intermediate Similarity	NPD5408	Approved
0.7101	Intermediate Similarity	NPD5406	Approved
0.7101	Intermediate Similarity	NPD5405	Approved
0.7101	Intermediate Similarity	NPD5404	Approved
0.7091	Intermediate Similarity	NPD6798	Discontinued
0.7091	Intermediate Similarity	NPD3268	Approved
0.7088	Intermediate Similarity	NPD1247	Approved
0.7081	Intermediate Similarity	NPD7177	Discontinued
0.7081	Intermediate Similarity	NPD7799	Discontinued
0.7076	Intermediate Similarity	NPD1243	Approved
0.7071	Intermediate Similarity	NPD6823	Phase 2
0.7069	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6355	Discontinued
0.7059	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1471	Phase 3
0.7055	Intermediate Similarity	NPD2798	Approved
0.7049	Intermediate Similarity	NPD5711	Approved
0.7049	Intermediate Similarity	NPD5710	Approved
0.7041	Intermediate Similarity	NPD4308	Phase 3
0.7041	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7930	Approved
0.7019	Intermediate Similarity	NPD9717	Approved
0.7006	Intermediate Similarity	NPD4060	Phase 1
0.6994	Remote Similarity	NPD2797	Approved
0.6994	Remote Similarity	NPD1470	Approved
0.699	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6832	Phase 2
0.6957	Remote Similarity	NPD1201	Approved
0.6954	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD5647	Approved
0.6946	Remote Similarity	NPD6233	Phase 2
0.6941	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD17	Approved
0.6936	Remote Similarity	NPD7003	Approved
0.6933	Remote Similarity	NPD3225	Approved
0.6931	Remote Similarity	NPD6765	Approved
0.6931	Remote Similarity	NPD6764	Approved
0.6928	Remote Similarity	NPD4625	Phase 3
0.6928	Remote Similarity	NPD7095	Approved
0.6923	Remote Similarity	NPD6213	Phase 3
0.6923	Remote Similarity	NPD6212	Phase 3
0.6923	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD943	Approved
0.6897	Remote Similarity	NPD2354	Approved
0.6897	Remote Similarity	NPD6190	Approved
0.689	Remote Similarity	NPD3267	Approved
0.689	Remote Similarity	NPD3266	Approved
0.6886	Remote Similarity	NPD411	Approved
0.6878	Remote Similarity	NPD5953	Discontinued
0.6872	Remote Similarity	NPD7028	Phase 2
0.6867	Remote Similarity	NPD4908	Phase 1
0.6864	Remote Similarity	NPD230	Phase 1
0.6862	Remote Similarity	NPD7286	Phase 2
0.686	Remote Similarity	NPD6004	Phase 3
0.686	Remote Similarity	NPD6002	Phase 3

Structure

NPC472159 OpenBabel07101718202D 28 32 0 0 1 0 0 0 0 0999 V2000 2.1608 3.3614 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 1.7321 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.5657 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 2.4265 -1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.1774 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 1.0376 -1.2515 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 -0.9135 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 1.1285 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 0.8660 -0.5000 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 -1.5827 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 1.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 1.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 1.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 2.9456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 3.1535 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 1 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3342639
ZINC

Physicochemical Properties

Molecular Weight:	378.07
ALogP:	-1.7463
MLogP:	3
XLogP:	2.975
# Rotatable Bonds:	5
Polar Surface Area:	102.29
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	28

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