NPASS Natural Product

Natural Product: NPC472053

Natural Product ID:	NPC472053
Common Name:	n.a.
IUPAC Name:
Synonyms:	Alterporriol D; Alterporriol E
Molecular Formula:	C32H30O16
Standard InCHIKey:	IXBPWSPJMNOFJJ-IZDSXESFSA-N
Standard InCHI:	InChI=1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26+,27+,28-,29+,30-,31-,32+
Canonical SMILES:	COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)C1=C(C3=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O)O)C(=O)C1=C(C2=O)[C@@H](O)[C@@H]([C@]([C@H]1O)(C)O)O
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
NPO16860	Stemphylium globuliferum	Species	Pleosporaceae	Eukaryota	Mentha pulegium			PMID[19271717]
NPO33215	Stemphylium sp. 33231	Species	Pleosporaceae	Eukaryota		South China Sea		PMID[25136754]

Biological Activity

Activity Type	# Activity
EC50	1
IC50	4
MIC	14
Others	2

Activity Type	# Activity
Cell Line	5
Organism	14
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	10000	nM	21428459
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	10000	nM	18303850
NPT1864	Cell Line	L5178Y	Mus musculus	Activity	=	64.8	%	PubChem BioAssay data set
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	2500	nM	22444684
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	10000	nM	22687439
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	10000	nM	19053514
NPT3147	Organism	Kocuria rhizophila	Kocuria rhizophila	MIC	>	10000	nM	25462271
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC	>	10000	nM	10.6019/CHEMBL1201861
NPT1864	Cell Line	L5178Y	Mus musculus	EC50	=	2.27	ug/ml	22691179
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	8388433
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	10000	nM	19344127
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	7500	nM	18183025
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	5000	nM	17850214
NPT3147	Organism	Kocuria rhizophila	Kocuria rhizophila	MIC	>	10000	nM	8254344
NPT3146	Organism	Micrococcus	Micrococcus	MIC	>	10000	nM	12350139
NPT1238	Organism	Staphylococcus	Staphylococcus	MIC	>	10000	nM	18070958
NPT3146	Organism	Micrococcus	Micrococcus	MIC	>	10000	nM	15646539
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	5000	nM	9677274
NPT1864	Cell Line	L5178Y	Mus musculus	Activity	=	92.1	%	18195064

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 NPC472053 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	341
0.1-0.2	1256
0.2-0.3	2381
0.3-0.4	5529
0.4-0.5	7373
0.5-0.6	3388
0.6-0.7	4444
0.7-0.8	4498
0.8-0.85	1517
0.85-0.9	147
0.9-0.95	12
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9935	High Similarity	NPC472059
0.9808	High Similarity	NPC472057
0.9808	High Similarity	NPC472051
0.9437	High Similarity	NPC470341
0.9437	High Similarity	NPC105414
0.9437	High Similarity	NPC324522
0.9437	High Similarity	NPC234497
0.9437	High Similarity	NPC472058
0.9387	High Similarity	NPC477992
0.9387	High Similarity	NPC477991
0.9231	High Similarity	NPC155686
0.9103	High Similarity	NPC46882
0.9103	High Similarity	NPC132990
0.9045	High Similarity	NPC470340
0.9018	High Similarity	NPC178173
0.8931	High Similarity	NPC68727
0.8924	High Similarity	NPC268992
0.8924	High Similarity	NPC51824
0.8924	High Similarity	NPC113608
0.8924	High Similarity	NPC470338
0.8924	High Similarity	NPC470337
0.8882	High Similarity	NPC324736
0.8862	High Similarity	NPC154986
0.8861	High Similarity	NPC470569
0.8827	High Similarity	NPC472060
0.8827	High Similarity	NPC470342
0.8827	High Similarity	NPC472052
0.8817	High Similarity	NPC477682
0.8817	High Similarity	NPC477683
0.8805	High Similarity	NPC180944
0.8797	High Similarity	NPC470568
0.8797	High Similarity	NPC147735
0.8773	High Similarity	NPC472261
0.8773	High Similarity	NPC219686
0.8765	High Similarity	NPC228654
0.8758	High Similarity	NPC472050
0.8743	High Similarity	NPC251144
0.8743	High Similarity	NPC241387
0.8727	High Similarity	NPC469664
0.8726	High Similarity	NPC34802
0.8712	High Similarity	NPC470810
0.8712	High Similarity	NPC472055
0.8704	High Similarity	NPC474637
0.8698	High Similarity	NPC232412
0.8698	High Similarity	NPC86809
0.8698	High Similarity	NPC98667
0.8696	High Similarity	NPC226656
0.8696	High Similarity	NPC66508
0.8683	High Similarity	NPC297195
0.8683	High Similarity	NPC291795
0.8683	High Similarity	NPC469486
0.8683	High Similarity	NPC207574
0.8683	High Similarity	NPC264063
0.8679	High Similarity	NPC290954
0.8679	High Similarity	NPC225854
0.8679	High Similarity	NPC255641
0.8675	High Similarity	NPC469394
0.8659	High Similarity	NPC87431
0.865	High Similarity	NPC470339
0.8647	High Similarity	NPC469345
0.8639	High Similarity	NPC469393
0.8625	High Similarity	NPC149526
0.8625	High Similarity	NPC232645
0.8625	High Similarity	NPC474417
0.8625	High Similarity	NPC72958
0.8623	High Similarity	NPC474024
0.8623	High Similarity	NPC473094
0.8616	High Similarity	NPC329933
0.8614	High Similarity	NPC472049
0.8608	High Similarity	NPC190648
0.8608	High Similarity	NPC312929
0.8608	High Similarity	NPC56433
0.8608	High Similarity	NPC289042
0.8608	High Similarity	NPC222298
0.8608	High Similarity	NPC118027
0.8608	High Similarity	NPC51070
0.8608	High Similarity	NPC245584
0.8608	High Similarity	NPC126767
0.8606	High Similarity	NPC473961
0.8606	High Similarity	NPC472402
0.8606	High Similarity	NPC15374
0.8598	High Similarity	NPC284495
0.8598	High Similarity	NPC472618
0.8598	High Similarity	NPC161947
0.8598	High Similarity	NPC155302
0.8596	High Similarity	NPC470334
0.859	High Similarity	NPC84266
0.8588	High Similarity	NPC294149
0.858	High Similarity	NPC271385
0.858	High Similarity	NPC473113
0.858	High Similarity	NPC472620
0.858	High Similarity	NPC5029
0.858	High Similarity	NPC111536
0.858	High Similarity	NPC76128
0.858	High Similarity	NPC477836
0.858	High Similarity	NPC30432
0.8571	High Similarity	NPC87708
0.8571	High Similarity	NPC286074
0.8571	High Similarity	NPC473096
0.8571	High Similarity	NPC259905
0.8571	High Similarity	NPC54903
0.8571	High Similarity	NPC473095
0.8571	High Similarity	NPC40356
0.8571	High Similarity	NPC154683
0.8563	High Similarity	NPC178851
0.8563	High Similarity	NPC87583
0.8563	High Similarity	NPC197972
0.8563	High Similarity	NPC477835
0.8562	High Similarity	NPC202595
0.8562	High Similarity	NPC294646
0.8547	High Similarity	NPC153578
0.8547	High Similarity	NPC299149
0.8547	High Similarity	NPC114257
0.8547	High Similarity	NPC277710
0.8545	High Similarity	NPC273467
0.8545	High Similarity	NPC117985
0.8545	High Similarity	NPC137232
0.8545	High Similarity	NPC18380
0.8545	High Similarity	NPC189552
0.8544	High Similarity	NPC316769
0.8538	High Similarity	NPC475233
0.8538	High Similarity	NPC312630
0.8538	High Similarity	NPC475246
0.8538	High Similarity	NPC46958
0.8538	High Similarity	NPC324220
0.8537	High Similarity	NPC472617
0.8537	High Similarity	NPC85121
0.8535	High Similarity	NPC19896
0.8529	High Similarity	NPC131862
0.8529	High Similarity	NPC229051
0.8529	High Similarity	NPC470336
0.8529	High Similarity	NPC470333
0.8529	High Similarity	NPC98776
0.8529	High Similarity	NPC213052
0.8529	High Similarity	NPC472054
0.8529	High Similarity	NPC470335
0.8528	High Similarity	NPC164427
0.8528	High Similarity	NPC478223
0.8526	High Similarity	NPC94076
0.8526	High Similarity	NPC182255
0.8519	High Similarity	NPC107109
0.8519	High Similarity	NPC93552
0.8519	High Similarity	NPC469405
0.8519	High Similarity	NPC329844
0.8519	High Similarity	NPC210942
0.8519	High Similarity	NPC169990
0.8512	High Similarity	NPC117854
0.8512	High Similarity	NPC225419
0.8512	High Similarity	NPC6588
0.8512	High Similarity	NPC477154
0.8509	High Similarity	NPC478148
0.8509	High Similarity	NPC474023
0.8509	High Similarity	NPC474021
0.85	High Similarity	NPC288036
0.85	High Similarity	NPC100985
0.85	High Similarity	NPC237440
0.85	High Similarity	NPC97029
0.85	High Similarity	NPC89442
0.85	High Similarity	NPC97028
0.85	High Similarity	NPC65589
0.85	High Similarity	NPC270160
0.85	High Similarity	NPC158338
0.8497	Intermediate Similarity	NPC315221
0.8497	Intermediate Similarity	NPC208069
0.8494	Intermediate Similarity	NPC478229
0.8485	Intermediate Similarity	NPC321399
0.8485	Intermediate Similarity	NPC184326
0.8485	Intermediate Similarity	NPC312993
0.8485	Intermediate Similarity	NPC471976
0.8485	Intermediate Similarity	NPC186325
0.8485	Intermediate Similarity	NPC292863
0.8481	Intermediate Similarity	NPC34482
0.8481	Intermediate Similarity	NPC478019
0.848	Intermediate Similarity	NPC68381
0.848	Intermediate Similarity	NPC3718
0.8476	Intermediate Similarity	NPC37543
0.8476	Intermediate Similarity	NPC246466
0.8476	Intermediate Similarity	NPC199463
0.8476	Intermediate Similarity	NPC263483
0.8475	Intermediate Similarity	NPC48474
0.8466	Intermediate Similarity	NPC166054
0.8466	Intermediate Similarity	NPC55662
0.8466	Intermediate Similarity	NPC470681
0.8462	Intermediate Similarity	NPC326877
0.8462	Intermediate Similarity	NPC300307
0.8462	Intermediate Similarity	NPC472619
0.8462	Intermediate Similarity	NPC222455
0.8462	Intermediate Similarity	NPC188079
0.8457	Intermediate Similarity	NPC244583
0.8457	Intermediate Similarity	NPC56232
0.8457	Intermediate Similarity	NPC323626
0.8457	Intermediate Similarity	NPC475790
0.8457	Intermediate Similarity	NPC10807
0.8457	Intermediate Similarity	NPC474843
0.8457	Intermediate Similarity	NPC161881
0.8457	Intermediate Similarity	NPC150123
0.8457	Intermediate Similarity	NPC324233
0.8452	Intermediate Similarity	NPC120857
0.8452	Intermediate Similarity	NPC85047
0.8452	Intermediate Similarity	NPC43319

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472053 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	347
0.1-0.2	936
0.2-0.3	1745
0.3-0.4	2708
0.4-0.5	1910
0.5-0.6	1000
0.6-0.7	358
0.7-0.8	139
0.8-0.85	17
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8659	High Similarity	NPD6959	Discontinued
0.8447	Intermediate Similarity	NPD4380	Phase 2
0.8383	Intermediate Similarity	NPD6232	Discontinued
0.8343	Intermediate Similarity	NPD7473	Discontinued
0.8293	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7819	Suspended
0.8133	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD7390	Discontinued
0.807	Intermediate Similarity	NPD6166	Phase 2
0.807	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD2532	Approved
0.8025	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD2534	Approved
0.8025	Intermediate Similarity	NPD2533	Approved
0.8012	Intermediate Similarity	NPD1934	Approved
0.7929	Intermediate Similarity	NPD7075	Discontinued
0.7929	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD1510	Phase 2
0.7904	Intermediate Similarity	NPD6801	Discontinued
0.7889	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD7472	Approved
0.7886	Intermediate Similarity	NPD7074	Phase 3
0.7861	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD2801	Approved
0.7853	Intermediate Similarity	NPD7808	Phase 3
0.7842	Intermediate Similarity	NPD8151	Discontinued
0.7841	Intermediate Similarity	NPD6797	Phase 2
0.7829	Intermediate Similarity	NPD5844	Phase 1
0.7829	Intermediate Similarity	NPD7054	Approved
0.7812	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD7251	Discontinued
0.7797	Intermediate Similarity	NPD6559	Discontinued
0.7785	Intermediate Similarity	NPD1607	Approved
0.7778	Intermediate Similarity	NPD8150	Discontinued
0.7771	Intermediate Similarity	NPD1240	Approved
0.7771	Intermediate Similarity	NPD3818	Discontinued
0.7765	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD1549	Phase 2
0.7764	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD1511	Approved
0.774	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD7411	Suspended
0.7733	Intermediate Similarity	NPD5494	Approved
0.7716	Intermediate Similarity	NPD2800	Approved
0.7709	Intermediate Similarity	NPD8313	Approved
0.7709	Intermediate Similarity	NPD8312	Approved
0.7701	Intermediate Similarity	NPD6782	Approved
0.7701	Intermediate Similarity	NPD6777	Approved
0.7701	Intermediate Similarity	NPD6776	Approved
0.7701	Intermediate Similarity	NPD6781	Approved
0.7701	Intermediate Similarity	NPD6779	Approved
0.7701	Intermediate Similarity	NPD6778	Approved
0.7701	Intermediate Similarity	NPD6780	Approved
0.7673	Intermediate Similarity	NPD6651	Approved
0.767	Intermediate Similarity	NPD3751	Discontinued
0.7661	Intermediate Similarity	NPD7768	Phase 2
0.7661	Intermediate Similarity	NPD3882	Suspended
0.7651	Intermediate Similarity	NPD1512	Approved
0.7647	Intermediate Similarity	NPD1465	Phase 2
0.764	Intermediate Similarity	NPD2796	Approved
0.7619	Intermediate Similarity	NPD3226	Approved
0.7616	Intermediate Similarity	NPD3749	Approved
0.7602	Intermediate Similarity	NPD5402	Approved
0.7602	Intermediate Similarity	NPD3817	Phase 2
0.7579	Intermediate Similarity	NPD7435	Discontinued
0.7579	Intermediate Similarity	NPD7697	Approved
0.7579	Intermediate Similarity	NPD7696	Phase 3
0.7579	Intermediate Similarity	NPD7698	Approved
0.7561	Intermediate Similarity	NPD3750	Approved
0.7556	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7539	Intermediate Similarity	NPD7871	Phase 2
0.7539	Intermediate Similarity	NPD7870	Phase 2
0.7531	Intermediate Similarity	NPD2935	Discontinued
0.7513	Intermediate Similarity	NPD7701	Phase 2
0.7486	Intermediate Similarity	NPD8434	Phase 2
0.7485	Intermediate Similarity	NPD37	Approved
0.7485	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6599	Discontinued
0.7443	Intermediate Similarity	NPD5710	Approved
0.7443	Intermediate Similarity	NPD5711	Approved
0.7443	Intermediate Similarity	NPD3787	Discontinued
0.7436	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7874	Approved
0.7433	Intermediate Similarity	NPD6534	Approved
0.7433	Intermediate Similarity	NPD6535	Approved
0.7425	Intermediate Similarity	NPD6799	Approved
0.7407	Intermediate Similarity	NPD7699	Phase 2
0.7407	Intermediate Similarity	NPD7700	Phase 2
0.7398	Intermediate Similarity	NPD7801	Approved
0.7398	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD7783	Phase 2
0.7396	Intermediate Similarity	NPD5403	Approved
0.7374	Intermediate Similarity	NPD7228	Approved
0.7371	Intermediate Similarity	NPD6234	Discontinued
0.7356	Intermediate Similarity	NPD4965	Approved
0.7356	Intermediate Similarity	NPD4966	Approved
0.7356	Intermediate Similarity	NPD4967	Phase 2
0.7349	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7344	Intermediate Similarity	NPD6823	Phase 2
0.7329	Intermediate Similarity	NPD943	Approved
0.7317	Intermediate Similarity	NPD6100	Approved
0.7317	Intermediate Similarity	NPD6099	Approved
0.7294	Intermediate Similarity	NPD920	Approved
0.7278	Intermediate Similarity	NPD5401	Approved
0.7273	Intermediate Similarity	NPD2346	Discontinued
0.7268	Intermediate Similarity	NPD8319	Approved
0.7268	Intermediate Similarity	NPD8320	Phase 1
0.7256	Intermediate Similarity	NPD3748	Approved
0.7253	Intermediate Similarity	NPD5953	Discontinued
0.7246	Intermediate Similarity	NPD4628	Phase 3
0.7243	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD1470	Approved
0.7212	Intermediate Similarity	NPD5408	Approved
0.7212	Intermediate Similarity	NPD5404	Approved
0.7212	Intermediate Similarity	NPD5405	Approved
0.7212	Intermediate Similarity	NPD5406	Approved
0.7209	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD3926	Phase 2
0.7186	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD2344	Approved
0.7152	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4625	Phase 3
0.7143	Intermediate Similarity	NPD8455	Phase 2
0.7143	Intermediate Similarity	NPD7003	Approved
0.7143	Intermediate Similarity	NPD7286	Phase 2
0.7143	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7240	Approved
0.711	Intermediate Similarity	NPD7458	Discontinued
0.7108	Intermediate Similarity	NPD1551	Phase 2
0.7105	Intermediate Similarity	NPD6213	Phase 3
0.7105	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6212	Phase 3
0.7095	Intermediate Similarity	NPD1247	Approved
0.7083	Intermediate Similarity	NPD1243	Approved
0.7083	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD230	Phase 1
0.707	Intermediate Similarity	NPD1201	Approved
0.7068	Intermediate Similarity	NPD4363	Phase 3
0.7068	Intermediate Similarity	NPD4360	Phase 2
0.7062	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3300	Phase 2
0.7056	Intermediate Similarity	NPD7229	Phase 3
0.7048	Intermediate Similarity	NPD2799	Discontinued
0.7037	Intermediate Similarity	NPD3027	Phase 3
0.7	Intermediate Similarity	NPD7199	Phase 2
0.7	Intermediate Similarity	NPD2309	Approved
0.6994	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD919	Approved
0.6959	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7685	Pre-registration
0.6935	Remote Similarity	NPD7584	Approved
0.6923	Remote Similarity	NPD8285	Discontinued
0.6909	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD1613	Approved
0.6905	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD8059	Phase 3
0.6901	Remote Similarity	NPD6190	Approved
0.689	Remote Similarity	NPD2313	Discontinued
0.689	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1651	Approved
0.6871	Remote Similarity	NPD4908	Phase 1
0.6863	Remote Similarity	NPD7930	Approved
0.6854	Remote Similarity	NPD5761	Phase 2
0.6854	Remote Similarity	NPD5760	Phase 2
0.6852	Remote Similarity	NPD2798	Approved
0.6852	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7033	Discontinued
0.6839	Remote Similarity	NPD6273	Approved
0.6832	Remote Similarity	NPD1283	Approved
0.6831	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD7177	Discontinued
0.6809	Remote Similarity	NPD4955	Approved
0.6809	Remote Similarity	NPD36	Approved
0.6809	Remote Similarity	NPD5026	Approved
0.6809	Remote Similarity	NPD4954	Approved
0.6809	Remote Similarity	NPD5028	Approved
0.6809	Remote Similarity	NPD5034	Approved
0.6805	Remote Similarity	NPD2438	Suspended
0.6796	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD2403	Approved
0.6788	Remote Similarity	NPD3764	Approved
0.6784	Remote Similarity	NPD2654	Approved
0.6772	Remote Similarity	NPD5035	Approved
0.6771	Remote Similarity	NPD4287	Approved

Structure

NPC472053 OpenBabel07101718192D 48 53 0 0 1 0 0 0 0 0999 V2000 -6.1059 -6.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -5.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -4.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7999 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9499 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7999 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -4.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8500 -1.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9499 -5.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8500 -0.4907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6499 -5.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8500 -0.4907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7999 -5.8889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7999 -0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -3.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -4.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4999 -3.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -5.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4999 -5.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7067 -6.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -4.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 2 0 0 0 0 9 47 1 0 0 0 0 10 14 2 0 0 0 0 10 48 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 35 2 0 0 0 0 22 36 2 0 0 0 0 23 37 2 0 0 0 0 24 38 2 0 0 0 0 25 29 1 0 0 0 0 25 39 1 1 0 0 0 26 30 1 0 0 0 0 26 40 1 6 0 0 0 27 31 1 1 0 0 0 27 41 1 0 0 0 0 28 32 1 6 0 0 0 28 42 1 0 0 0 0 29 31 1 6 0 0 0 29 43 1 0 0 0 0 30 32 1 1 0 0 0 30 44 1 0 0 0 0 31 1 1 1 0 0 0 31 45 1 0 0 0 0 32 2 1 6 0 0 0 32 46 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3335041
ZINC

Physicochemical Properties

Molecular Weight:	670.15
ALogP:	-5.6018
MLogP:	3.22
XLogP:	-3.282
# Rotatable Bonds:	17
Polar Surface Area:	289.04
# H-Bond Aceptor:	12
# H-Bond Donor:	10
# Rings:	6
# Heavy Atoms:	48

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