NPASS Natural Product

Natural Product: NPC472591

Natural Product ID:	NPC472591
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H44O6
Standard InCHIKey:	KNIRNRYVMBOJSZ-KYJUHHDHSA-N
Standard InCHI:	InChI=1S/C30H44O6/c1-20(2)9-7-15-29(5,34)24-13-11-22(17-26(24)31)19-36-28(33)23-12-14-25(27(32)18-23)30(6,35)16-8-10-21(3)4/h11-14,17-18,20-21,31-32,34-35H,7-10,15-16,19H2,1-6H3/t29-,30-/m0/s1
Canonical SMILES:	CC(CCC[C@@](c1ccc(cc1O)COC(=O)c1ccc(c(c1)O)[C@](CCCC(C)C)(O)C)(O)C)C
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
NPO32607	penicillium aculeatum sd-321	Species	Aspergillaceae	Eukaryota				PMID[25763602]

Biological Activity

Activity Type	# Activity
LD50	1
MIC	13

Activity Type	# Activity
Organism	14

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1845	Organism	Vibrio alginolyticus	Vibrio alginolyticus	MIC	>	32	ug/ml	22703109
NPT1846	Organism	Alternaria brassicae	Alternaria brassicae	MIC	=	32	ug/ml	15055985
NPT562	Organism	Colletotrichum gloeosporioides	Colletotrichum gloeosporioides	MIC	>	32	ug/ml	10411485
NPT1843	Organism	Aeromonas hydrophila	Aeromonas hydrophila	MIC	>	32	ug/ml	16472241
NPT1726	Organism	Vibrio harveyi	Vibrio harveyi	MIC	>	32	ug/ml	19231864
NPT1311	Organism	Listonella anguillarum	Listonella anguillarum	MIC	>	32	ug/ml	19231864
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	32	ug/ml	19231864
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	32	ug/ml	PubChem BioAssay data set
NPT1844	Organism	Edwardsiella tarda	Edwardsiella tarda	MIC	=	8	ug/ml	25791675
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	32	ug/ml	25747499
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	32	ug/ml	21051535
NPT565	Organism	Vibrio parahaemolyticus	Vibrio parahaemolyticus	MIC	=	32	ug/ml	7911157
NPT176	Organism	Artemia salina	Artemia salina	LD50	>	10	ug/ml	15974609
NPT1847	Organism	Gaeumannomyces graminis	Gaeumannomyces graminis	MIC	>	32	ug/ml	11473446

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 NPC472591 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	197
0.1-0.2	902
0.2-0.3	1601
0.3-0.4	3783
0.4-0.5	7794
0.5-0.6	4814
0.6-0.7	5428
0.7-0.8	6143
0.8-0.85	202
0.85-0.9	22
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9134	High Similarity	NPC117794
0.9062	High Similarity	NPC472592
0.9048	High Similarity	NPC25168
0.8968	High Similarity	NPC165197
0.8828	High Similarity	NPC325301
0.8828	High Similarity	NPC297193
0.8815	High Similarity	NPC29317
0.8815	High Similarity	NPC204257
0.8815	High Similarity	NPC71108
0.8815	High Similarity	NPC254832
0.8815	High Similarity	NPC176102
0.8815	High Similarity	NPC267539
0.8815	High Similarity	NPC229638
0.8682	High Similarity	NPC327070
0.8667	High Similarity	NPC289572
0.8667	High Similarity	NPC295406
0.8667	High Similarity	NPC200422
0.8667	High Similarity	NPC157478
0.8657	High Similarity	NPC7012
0.8651	High Similarity	NPC160199
0.8615	High Similarity	NPC275145
0.8594	High Similarity	NPC328485
0.8538	High Similarity	NPC217756
0.8538	High Similarity	NPC46634
0.8516	High Similarity	NPC472593
0.8472	Intermediate Similarity	NPC81835
0.8451	Intermediate Similarity	NPC476473
0.845	Intermediate Similarity	NPC233282
0.845	Intermediate Similarity	NPC72977
0.844	Intermediate Similarity	NPC257003
0.8429	Intermediate Similarity	NPC86744
0.8414	Intermediate Similarity	NPC55327
0.8413	Intermediate Similarity	NPC81808
0.8413	Intermediate Similarity	NPC41851
0.8403	Intermediate Similarity	NPC51513
0.8403	Intermediate Similarity	NPC202112
0.8403	Intermediate Similarity	NPC211565
0.8403	Intermediate Similarity	NPC60389
0.8397	Intermediate Similarity	NPC244351
0.8397	Intermediate Similarity	NPC477151
0.8397	Intermediate Similarity	NPC132518
0.8394	Intermediate Similarity	NPC43627
0.838	Intermediate Similarity	NPC474300
0.8372	Intermediate Similarity	NPC90522
0.8372	Intermediate Similarity	NPC328459
0.8372	Intermediate Similarity	NPC160235
0.837	Intermediate Similarity	NPC238309
0.8369	Intermediate Similarity	NPC241349
0.8369	Intermediate Similarity	NPC168471
0.8369	Intermediate Similarity	NPC147542
0.8369	Intermediate Similarity	NPC32749
0.8369	Intermediate Similarity	NPC327916
0.8369	Intermediate Similarity	NPC220496
0.8369	Intermediate Similarity	NPC42262
0.8369	Intermediate Similarity	NPC37992
0.8359	Intermediate Similarity	NPC325295
0.8359	Intermediate Similarity	NPC76308
0.8358	Intermediate Similarity	NPC66331
0.8358	Intermediate Similarity	NPC257947
0.8346	Intermediate Similarity	NPC287473
0.8346	Intermediate Similarity	NPC4164
0.8346	Intermediate Similarity	NPC240744
0.8346	Intermediate Similarity	NPC167055
0.8333	Intermediate Similarity	NPC474097
0.8333	Intermediate Similarity	NPC190212
0.8333	Intermediate Similarity	NPC274876
0.8322	Intermediate Similarity	NPC66593
0.8321	Intermediate Similarity	NPC470160
0.831	Intermediate Similarity	NPC471444
0.8309	Intermediate Similarity	NPC31539
0.8298	Intermediate Similarity	NPC256463
0.8298	Intermediate Similarity	NPC216312
0.8298	Intermediate Similarity	NPC471602
0.8298	Intermediate Similarity	NPC29771
0.8298	Intermediate Similarity	NPC111422
0.8298	Intermediate Similarity	NPC306835
0.8298	Intermediate Similarity	NPC476477
0.8298	Intermediate Similarity	NPC299405
0.8298	Intermediate Similarity	NPC295339
0.8295	Intermediate Similarity	NPC94637
0.8278	Intermediate Similarity	NPC326084
0.8276	Intermediate Similarity	NPC147250
0.8273	Intermediate Similarity	NPC142027
0.8273	Intermediate Similarity	NPC27407
0.8271	Intermediate Similarity	NPC265910
0.8271	Intermediate Similarity	NPC91475
0.8255	Intermediate Similarity	NPC477691
0.8255	Intermediate Similarity	NPC474621
0.8255	Intermediate Similarity	NPC474622
0.8254	Intermediate Similarity	NPC26615
0.8244	Intermediate Similarity	NPC26433
0.8244	Intermediate Similarity	NPC178395
0.8244	Intermediate Similarity	NPC222876
0.8244	Intermediate Similarity	NPC244994
0.8244	Intermediate Similarity	NPC272454
0.8244	Intermediate Similarity	NPC179092
0.8244	Intermediate Similarity	NPC35856
0.8244	Intermediate Similarity	NPC301987
0.8244	Intermediate Similarity	NPC292665
0.8244	Intermediate Similarity	NPC115188
0.8244	Intermediate Similarity	NPC159760
0.8243	Intermediate Similarity	NPC39819
0.8235	Intermediate Similarity	NPC131684
0.8231	Intermediate Similarity	NPC247219
0.8227	Intermediate Similarity	NPC61590
0.8224	Intermediate Similarity	NPC475449
0.8222	Intermediate Similarity	NPC71525
0.8222	Intermediate Similarity	NPC209959
0.8212	Intermediate Similarity	NPC317580
0.8209	Intermediate Similarity	NPC137416
0.8195	Intermediate Similarity	NPC261992
0.8195	Intermediate Similarity	NPC477152
0.8195	Intermediate Similarity	NPC477153
0.8188	Intermediate Similarity	NPC477690
0.8188	Intermediate Similarity	NPC474534
0.8188	Intermediate Similarity	NPC474533
0.8182	Intermediate Similarity	NPC130485
0.8163	Intermediate Similarity	NPC172329
0.8163	Intermediate Similarity	NPC2569
0.8156	Intermediate Similarity	NPC301915
0.8156	Intermediate Similarity	NPC71256
0.8156	Intermediate Similarity	NPC261292
0.8148	Intermediate Similarity	NPC169913
0.8143	Intermediate Similarity	NPC161632
0.814	Intermediate Similarity	NPC128825
0.8138	Intermediate Similarity	NPC89664
0.8138	Intermediate Similarity	NPC151607
0.8138	Intermediate Similarity	NPC42540
0.8138	Intermediate Similarity	NPC103910
0.8138	Intermediate Similarity	NPC274085
0.8134	Intermediate Similarity	NPC236189
0.8134	Intermediate Similarity	NPC265413
0.8134	Intermediate Similarity	NPC10154
0.8129	Intermediate Similarity	NPC263817
0.8129	Intermediate Similarity	NPC59459
0.8121	Intermediate Similarity	NPC221249
0.812	Intermediate Similarity	NPC188997
0.812	Intermediate Similarity	NPC283514
0.8116	Intermediate Similarity	NPC214702
0.8116	Intermediate Similarity	NPC470831
0.8112	Intermediate Similarity	NPC109232
0.811	Intermediate Similarity	NPC228452
0.811	Intermediate Similarity	NPC128368
0.8102	Intermediate Similarity	NPC109123
0.8102	Intermediate Similarity	NPC214246
0.8099	Intermediate Similarity	NPC197666
0.8099	Intermediate Similarity	NPC126739
0.8095	Intermediate Similarity	NPC125801
0.8095	Intermediate Similarity	NPC119767
0.8095	Intermediate Similarity	NPC61284
0.8095	Intermediate Similarity	NPC113428
0.8092	Intermediate Similarity	NPC233165
0.8092	Intermediate Similarity	NPC67197
0.8092	Intermediate Similarity	NPC184579
0.8088	Intermediate Similarity	NPC181715
0.8082	Intermediate Similarity	NPC258856
0.8082	Intermediate Similarity	NPC478019
0.8082	Intermediate Similarity	NPC75295
0.8079	Intermediate Similarity	NPC318270
0.8077	Intermediate Similarity	NPC45104
0.8077	Intermediate Similarity	NPC240664
0.8074	Intermediate Similarity	NPC275576
0.8071	Intermediate Similarity	NPC194970
0.8071	Intermediate Similarity	NPC202225
0.8071	Intermediate Similarity	NPC27394
0.8069	Intermediate Similarity	NPC471731
0.8069	Intermediate Similarity	NPC21873
0.8069	Intermediate Similarity	NPC159721
0.8067	Intermediate Similarity	NPC281272
0.8058	Intermediate Similarity	NPC302844
0.8058	Intermediate Similarity	NPC477406
0.8056	Intermediate Similarity	NPC149533
0.8054	Intermediate Similarity	NPC475890
0.8054	Intermediate Similarity	NPC205766
0.8045	Intermediate Similarity	NPC198336
0.8042	Intermediate Similarity	NPC475012
0.8041	Intermediate Similarity	NPC228012
0.8041	Intermediate Similarity	NPC94781
0.8039	Intermediate Similarity	NPC239118
0.8039	Intermediate Similarity	NPC477692
0.803	Intermediate Similarity	NPC478121
0.8029	Intermediate Similarity	NPC2596
0.8029	Intermediate Similarity	NPC48248
0.8029	Intermediate Similarity	NPC473744
0.8028	Intermediate Similarity	NPC216940
0.8028	Intermediate Similarity	NPC130976
0.8028	Intermediate Similarity	NPC62907
0.8028	Intermediate Similarity	NPC198621
0.8028	Intermediate Similarity	NPC70380
0.8028	Intermediate Similarity	NPC475482
0.8028	Intermediate Similarity	NPC22676
0.8027	Intermediate Similarity	NPC300540
0.8027	Intermediate Similarity	NPC472936
0.8027	Intermediate Similarity	NPC308799
0.8027	Intermediate Similarity	NPC120536
0.8027	Intermediate Similarity	NPC163846
0.8027	Intermediate Similarity	NPC472938
0.8027	Intermediate Similarity	NPC470570
0.8027	Intermediate Similarity	NPC472937
0.8027	Intermediate Similarity	NPC225173

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472591 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	204
0.1-0.2	793
0.2-0.3	1232
0.3-0.4	2074
0.4-0.5	2388
0.5-0.6	1532
0.6-0.7	703
0.7-0.8	226
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8417	Intermediate Similarity	NPD2935	Discontinued
0.8214	Intermediate Similarity	NPD4308	Phase 3
0.814	Intermediate Similarity	NPD9493	Approved
0.8108	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.8099	Intermediate Similarity	NPD2346	Discontinued
0.8074	Intermediate Similarity	NPD2797	Approved
0.8056	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD3764	Approved
0.8029	Intermediate Similarity	NPD6832	Phase 2
0.7958	Intermediate Similarity	NPD2799	Discontinued
0.7941	Intermediate Similarity	NPD1203	Approved
0.7929	Intermediate Similarity	NPD4307	Phase 2
0.7914	Intermediate Similarity	NPD3268	Approved
0.7902	Intermediate Similarity	NPD1551	Phase 2
0.7872	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD7003	Approved
0.7808	Intermediate Similarity	NPD4628	Phase 3
0.7786	Intermediate Similarity	NPD411	Approved
0.7786	Intermediate Similarity	NPD2313	Discontinued
0.7778	Intermediate Similarity	NPD5408	Approved
0.7778	Intermediate Similarity	NPD5404	Approved
0.7778	Intermediate Similarity	NPD5405	Approved
0.7778	Intermediate Similarity	NPD5406	Approved
0.7754	Intermediate Similarity	NPD2798	Approved
0.7748	Intermediate Similarity	NPD7458	Discontinued
0.7748	Intermediate Similarity	NPD3226	Approved
0.7746	Intermediate Similarity	NPD230	Phase 1
0.7746	Intermediate Similarity	NPD447	Suspended
0.7744	Intermediate Similarity	NPD9545	Approved
0.7737	Intermediate Similarity	NPD1283	Approved
0.7721	Intermediate Similarity	NPD9717	Approved
0.7718	Intermediate Similarity	NPD2534	Approved
0.7718	Intermediate Similarity	NPD2532	Approved
0.7718	Intermediate Similarity	NPD2533	Approved
0.7718	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD3750	Approved
0.7687	Intermediate Similarity	NPD8166	Discontinued
0.7681	Intermediate Similarity	NPD1164	Approved
0.7681	Intermediate Similarity	NPD1470	Approved
0.7676	Intermediate Similarity	NPD2979	Phase 3
0.7671	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD7819	Suspended
0.7625	Intermediate Similarity	NPD7473	Discontinued
0.7622	Intermediate Similarity	NPD6355	Discontinued
0.7619	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD1608	Approved
0.759	Intermediate Similarity	NPD8150	Discontinued
0.7589	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD1607	Approved
0.7568	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD7768	Phase 2
0.7564	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD3266	Approved
0.7554	Intermediate Similarity	NPD3267	Approved
0.755	Intermediate Similarity	NPD6273	Approved
0.7547	Intermediate Similarity	NPD6232	Discontinued
0.7535	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD6100	Approved
0.7534	Intermediate Similarity	NPD6099	Approved
0.7519	Intermediate Similarity	NPD2182	Approved
0.7519	Intermediate Similarity	NPD9266	Approved
0.7519	Intermediate Similarity	NPD74	Approved
0.7518	Intermediate Similarity	NPD1281	Approved
0.7518	Intermediate Similarity	NPD1201	Approved
0.75	Intermediate Similarity	NPD4626	Approved
0.7483	Intermediate Similarity	NPD6663	Approved
0.7468	Intermediate Similarity	NPD6599	Discontinued
0.7466	Intermediate Similarity	NPD1510	Phase 2
0.7466	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD3972	Approved
0.7463	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD5736	Approved
0.7445	Intermediate Similarity	NPD3496	Discontinued
0.7442	Intermediate Similarity	NPD9264	Approved
0.7442	Intermediate Similarity	NPD9263	Approved
0.7442	Intermediate Similarity	NPD9267	Approved
0.7431	Intermediate Similarity	NPD4060	Phase 1
0.7431	Intermediate Similarity	NPD1240	Approved
0.7426	Intermediate Similarity	NPD5585	Approved
0.7426	Intermediate Similarity	NPD5691	Approved
0.7423	Intermediate Similarity	NPD5844	Phase 1
0.7415	Intermediate Similarity	NPD2438	Suspended
0.741	Intermediate Similarity	NPD8312	Approved
0.741	Intermediate Similarity	NPD8313	Approved
0.7405	Intermediate Similarity	NPD7075	Discontinued
0.7405	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD6190	Approved
0.7389	Intermediate Similarity	NPD5402	Approved
0.7376	Intermediate Similarity	NPD1019	Discontinued
0.7372	Intermediate Similarity	NPD1778	Approved
0.7372	Intermediate Similarity	NPD17	Approved
0.7368	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD2344	Approved
0.7351	Intermediate Similarity	NPD7236	Approved
0.7347	Intermediate Similarity	NPD3748	Approved
0.7343	Intermediate Similarity	NPD7008	Discontinued
0.7325	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD1549	Phase 2
0.7313	Intermediate Similarity	NPD5951	Approved
0.731	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD943	Approved
0.7308	Intermediate Similarity	NPD7411	Suspended
0.7303	Intermediate Similarity	NPD6799	Approved
0.7302	Intermediate Similarity	NPD1238	Approved
0.7297	Intermediate Similarity	NPD2531	Phase 2
0.7293	Intermediate Similarity	NPD7635	Approved
0.7292	Intermediate Similarity	NPD6798	Discontinued
0.729	Intermediate Similarity	NPD3455	Phase 2
0.7278	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD2379	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD6287	Discontinued
0.7261	Intermediate Similarity	NPD1934	Approved
0.726	Intermediate Similarity	NPD4622	Approved
0.726	Intermediate Similarity	NPD1933	Approved
0.726	Intermediate Similarity	NPD4618	Approved
0.7259	Intermediate Similarity	NPD6671	Approved
0.7255	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD4380	Phase 2
0.7241	Intermediate Similarity	NPD520	Approved
0.7237	Intermediate Similarity	NPD7440	Discontinued
0.7234	Intermediate Similarity	NPD1876	Approved
0.7234	Intermediate Similarity	NPD3225	Approved
0.7233	Intermediate Similarity	NPD3882	Suspended
0.723	Intermediate Similarity	NPD7033	Discontinued
0.723	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD7239	Suspended
0.7222	Intermediate Similarity	NPD7095	Approved
0.7215	Intermediate Similarity	NPD2801	Approved
0.7214	Intermediate Similarity	NPD1481	Phase 2
0.7211	Intermediate Similarity	NPD6653	Approved
0.7209	Intermediate Similarity	NPD5909	Discontinued
0.7209	Intermediate Similarity	NPD164	Approved
0.7197	Intermediate Similarity	NPD4750	Phase 3
0.7197	Intermediate Similarity	NPD2672	Discontinued
0.719	Intermediate Similarity	NPD7390	Discontinued
0.7188	Intermediate Similarity	NPD3749	Approved
0.7188	Intermediate Similarity	NPD8005	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD6559	Discontinued
0.7185	Intermediate Similarity	NPD9281	Approved
0.7181	Intermediate Similarity	NPD6032	Approved
0.7181	Intermediate Similarity	NPD4477	Approved
0.7181	Intermediate Similarity	NPD4476	Approved
0.7181	Intermediate Similarity	NPD2796	Approved
0.7174	Intermediate Similarity	NPD1651	Approved
0.7172	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2309	Approved
0.717	Intermediate Similarity	NPD3817	Phase 2
0.7165	Intermediate Similarity	NPD2066	Phase 3
0.7163	Intermediate Similarity	NPD4359	Approved
0.7163	Intermediate Similarity	NPD4749	Approved
0.7162	Intermediate Similarity	NPD5689	Approved
0.7162	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD5688	Approved
0.7161	Intermediate Similarity	NPD5403	Approved
0.716	Intermediate Similarity	NPD6959	Discontinued
0.7152	Intermediate Similarity	NPD37	Approved
0.7152	Intermediate Similarity	NPD6844	Discontinued
0.7152	Intermediate Similarity	NPD7177	Discontinued
0.7143	Intermediate Similarity	NPD288	Approved
0.7143	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1535	Discovery
0.7143	Intermediate Similarity	NPD1611	Approved
0.7143	Intermediate Similarity	NPD6234	Discontinued
0.7134	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6002	Phase 3
0.7133	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6005	Phase 3
0.7133	Intermediate Similarity	NPD6004	Phase 3
0.7133	Intermediate Similarity	NPD7266	Discontinued
0.7132	Intermediate Similarity	NPD1930	Approved
0.7132	Intermediate Similarity	NPD9261	Approved
0.7132	Intermediate Similarity	NPD1929	Approved
0.7132	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD4965	Approved
0.7125	Intermediate Similarity	NPD4966	Approved
0.7125	Intermediate Similarity	NPD4967	Phase 2
0.7123	Intermediate Similarity	NPD6233	Phase 2
0.7122	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD2932	Approved
0.7122	Intermediate Similarity	NPD3019	Approved
0.7121	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD5710	Approved
0.7117	Intermediate Similarity	NPD5711	Approved
0.7107	Intermediate Similarity	NPD1465	Phase 2
0.7105	Intermediate Similarity	NPD4110	Phase 3
0.7105	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD4625	Phase 3
0.7101	Intermediate Similarity	NPD1894	Discontinued
0.7099	Intermediate Similarity	NPD6746	Phase 2
0.7093	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD9269	Phase 2

Structure

NPC472591 OpenBabel07101719252D 36 37 0 0 1 0 0 0 0 0999 V2000 8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 6.5622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 6.9282 4.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 4.3301 -0.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 36 1 0 0 0 0 29 5 1 1 0 0 0 29 34 1 0 0 0 0 30 6 1 6 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577361
ZINC

Physicochemical Properties

Molecular Weight:	500.31
ALogP:	-0.0193
MLogP:	4.1
XLogP:	8.421
# Rotatable Bonds:	24
Polar Surface Area:	107.22
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	36

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