NPASS Natural Product

Natural Product: NPC472343

Natural Product ID:	NPC472343
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H30O7
Standard InCHIKey:	UKJLXEAYQVIKJB-LBPRGKRZSA-N
Standard InCHI:	InChI=1S/C25H30O7/c1-7-12(3)19(26)18-22(29)15(21(28)14-9-10-25(5,6)32-23(14)18)11-16-20(27)13(4)17(8-2)31-24(16)30/h9-10,12,27-29H,7-8,11H2,1-6H3/t12-/m0/s1
Canonical SMILES:	CC[C@@H](C(=O)c1c(O)c(Cc2c(=O)oc(c(c2O)C)CC)c(c2c1OC(C)(C)C=C2)O)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
NPO29471	Achyrocline satureioides	Species	Asteraceae	Eukaryota	Aerial parts	Alpa Corral, Cordoba, Argentina	2008-AUG	PMID[25517209]

Biological Activity

Activity Type	# Activity
MIC	7

Activity Type	# Activity
Organism	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	128000	nM	PubChem BioAssay data set
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	>	128000	nM	10924160
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64000	nM	17107790
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	>	128000	nM	9644083
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	128000	nM	25064346
NPT1204	Organism	Enterococcus faecalis ATCC 29212	Enterococcus faecalis ATCC 29212	MIC	>	128000	nM	18725442
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64000	nM	20684615

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 NPC472343 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	243
0.1-0.2	1154
0.2-0.3	2454
0.3-0.4	5389
0.4-0.5	8059
0.5-0.6	3129
0.6-0.7	4980
0.7-0.8	3645
0.8-0.85	1201
0.85-0.9	495
0.9-0.95	133
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9852	High Similarity	NPC470555
0.9778	High Similarity	NPC221173
0.9556	High Similarity	NPC474624
0.9556	High Similarity	NPC138047
0.9556	High Similarity	NPC131782
0.95	High Similarity	NPC297886
0.95	High Similarity	NPC249942
0.9485	High Similarity	NPC183639
0.9485	High Similarity	NPC199458
0.9485	High Similarity	NPC219584
0.9485	High Similarity	NPC470083
0.9481	High Similarity	NPC470983
0.9481	High Similarity	NPC470982
0.9433	High Similarity	NPC161864
0.9433	High Similarity	NPC469933
0.9433	High Similarity	NPC208303
0.9429	High Similarity	NPC57470
0.9424	High Similarity	NPC94794
0.9424	High Similarity	NPC188632
0.9424	High Similarity	NPC112791
0.9424	High Similarity	NPC470296
0.9424	High Similarity	NPC196459
0.9424	High Similarity	NPC87609
0.9416	High Similarity	NPC19476
0.9416	High Similarity	NPC240305
0.9416	High Similarity	NPC241975
0.9407	High Similarity	NPC101752
0.9366	High Similarity	NPC469932
0.9362	High Similarity	NPC474108
0.9362	High Similarity	NPC285748
0.9362	High Similarity	NPC180477
0.9362	High Similarity	NPC177995
0.9357	High Similarity	NPC469953
0.9357	High Similarity	NPC71184
0.9357	High Similarity	NPC178627
0.9357	High Similarity	NPC469935
0.9357	High Similarity	NPC206212
0.9357	High Similarity	NPC196137
0.9357	High Similarity	NPC1886
0.9353	High Similarity	NPC36181
0.9343	High Similarity	NPC272844
0.9343	High Similarity	NPC470668
0.9343	High Similarity	NPC470669
0.9343	High Similarity	NPC268178
0.9343	High Similarity	NPC180501
0.9343	High Similarity	NPC254168
0.9343	High Similarity	NPC54820
0.9343	High Similarity	NPC248995
0.9291	High Similarity	NPC470322
0.9291	High Similarity	NPC181388
0.9291	High Similarity	NPC154217
0.927	High Similarity	NPC38153
0.9231	High Similarity	NPC104236
0.9231	High Similarity	NPC164205
0.9225	High Similarity	NPC140120
0.9214	High Similarity	NPC470556
0.9214	High Similarity	NPC293852
0.9214	High Similarity	NPC217083
0.9214	High Similarity	NPC78803
0.9214	High Similarity	NPC214236
0.9214	High Similarity	NPC62840
0.9214	High Similarity	NPC59739
0.9214	High Similarity	NPC299080
0.9167	High Similarity	NPC151973
0.9161	High Similarity	NPC211811
0.9155	High Similarity	NPC329678
0.9149	High Similarity	NPC470553
0.9149	High Similarity	NPC474939
0.9149	High Similarity	NPC307895
0.9149	High Similarity	NPC470909
0.9149	High Similarity	NPC96216
0.9143	High Similarity	NPC316911
0.9143	High Similarity	NPC205006
0.9143	High Similarity	NPC316560
0.9143	High Similarity	NPC201820
0.9143	High Similarity	NPC147688
0.9143	High Similarity	NPC64908
0.9143	High Similarity	NPC282300
0.9143	High Similarity	NPC156590
0.9143	High Similarity	NPC118840
0.9137	High Similarity	NPC473076
0.9137	High Similarity	NPC23257
0.9137	High Similarity	NPC217186
0.9137	High Similarity	NPC55018
0.9137	High Similarity	NPC301217
0.9137	High Similarity	NPC303633
0.9137	High Similarity	NPC53181
0.9137	High Similarity	NPC96565
0.9137	High Similarity	NPC216978
0.9137	High Similarity	NPC220062
0.9111	High Similarity	NPC185624
0.9104	High Similarity	NPC21378
0.9104	High Similarity	NPC470987
0.9097	High Similarity	NPC19238
0.9085	High Similarity	NPC288910
0.9085	High Similarity	NPC133060
0.9085	High Similarity	NPC470554
0.9085	High Similarity	NPC118059
0.9078	High Similarity	NPC112829
0.9078	High Similarity	NPC323884
0.9078	High Similarity	NPC326193
0.9078	High Similarity	NPC11561
0.9078	High Similarity	NPC472344
0.9078	High Similarity	NPC294432
0.9078	High Similarity	NPC321629
0.9078	High Similarity	NPC321148
0.9078	High Similarity	NPC226636
0.9071	High Similarity	NPC150522
0.9071	High Similarity	NPC261227
0.9071	High Similarity	NPC159275
0.9071	High Similarity	NPC172986
0.9071	High Similarity	NPC471587
0.9071	High Similarity	NPC235239
0.9071	High Similarity	NPC305355
0.9071	High Similarity	NPC241100
0.9071	High Similarity	NPC475680
0.9071	High Similarity	NPC270883
0.9065	High Similarity	NPC131130
0.9065	High Similarity	NPC474487
0.9065	High Similarity	NPC474504
0.9065	High Similarity	NPC470672
0.9065	High Similarity	NPC201395
0.9065	High Similarity	NPC470671
0.9058	High Similarity	NPC174999
0.9044	High Similarity	NPC470988
0.9034	High Similarity	NPC158866
0.9034	High Similarity	NPC474735
0.9021	High Similarity	NPC474161
0.9021	High Similarity	NPC470910
0.9021	High Similarity	NPC476088
0.9021	High Similarity	NPC220418
0.9014	High Similarity	NPC184738
0.9014	High Similarity	NPC33653
0.9014	High Similarity	NPC219915
0.9014	High Similarity	NPC38219
0.9007	High Similarity	NPC110969
0.9007	High Similarity	NPC103362
0.9	High Similarity	NPC78913
0.9	High Similarity	NPC18260
0.9	High Similarity	NPC473209
0.8993	High Similarity	NPC332594
0.8986	High Similarity	NPC46869
0.8986	High Similarity	NPC151113
0.8978	High Similarity	NPC93756
0.8978	High Similarity	NPC470984
0.8978	High Similarity	NPC108113
0.8973	High Similarity	NPC290671
0.8958	High Similarity	NPC166757
0.8958	High Similarity	NPC201731
0.8958	High Similarity	NPC97716
0.8958	High Similarity	NPC104406
0.8958	High Similarity	NPC237635
0.8958	High Similarity	NPC129650
0.8958	High Similarity	NPC79469
0.8958	High Similarity	NPC14001
0.8958	High Similarity	NPC24673
0.8951	High Similarity	NPC257236
0.8951	High Similarity	NPC326500
0.8951	High Similarity	NPC131568
0.8951	High Similarity	NPC278175
0.8951	High Similarity	NPC234629
0.8951	High Similarity	NPC131579
0.8951	High Similarity	NPC311741
0.8951	High Similarity	NPC319752
0.8944	High Similarity	NPC144499
0.8944	High Similarity	NPC200694
0.8944	High Similarity	NPC266725
0.8944	High Similarity	NPC204469
0.8936	High Similarity	NPC16455
0.8936	High Similarity	NPC477272
0.8936	High Similarity	NPC307990
0.8936	High Similarity	NPC69769
0.8921	High Similarity	NPC187826
0.8921	High Similarity	NPC156910
0.8921	High Similarity	NPC13408
0.8919	High Similarity	NPC469934
0.8913	High Similarity	NPC125920
0.8905	High Similarity	NPC10971
0.8904	High Similarity	NPC471984
0.8904	High Similarity	NPC321387
0.8904	High Similarity	NPC327059
0.8904	High Similarity	NPC180351
0.8904	High Similarity	NPC470908
0.8897	High Similarity	NPC37139
0.8897	High Similarity	NPC266572
0.8897	High Similarity	NPC161191
0.8897	High Similarity	NPC6511
0.8897	High Similarity	NPC189087
0.8897	High Similarity	NPC244407
0.8897	High Similarity	NPC472345
0.8897	High Similarity	NPC321623
0.8897	High Similarity	NPC250057
0.8889	High Similarity	NPC83357
0.8889	High Similarity	NPC195621
0.8889	High Similarity	NPC477955
0.8889	High Similarity	NPC470647
0.8889	High Similarity	NPC124729
0.8889	High Similarity	NPC111786
0.8889	High Similarity	NPC267375
0.8889	High Similarity	NPC127059

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472343 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	276
0.1-0.2	903
0.2-0.3	1689
0.3-0.4	2526
0.4-0.5	2084
0.5-0.6	1164
0.6-0.7	356
0.7-0.8	123
0.8-0.85	34
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8951	High Similarity	NPD7410	Clinical (unspecified phase)
0.8819	High Similarity	NPD4378	Clinical (unspecified phase)
0.8601	High Similarity	NPD2800	Approved
0.8591	High Similarity	NPD7411	Suspended
0.8571	High Similarity	NPD6651	Approved
0.8533	High Similarity	NPD6801	Discontinued
0.8462	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8431	Intermediate Similarity	NPD7075	Discontinued
0.8403	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8403	Intermediate Similarity	NPD1549	Phase 2
0.8369	Intermediate Similarity	NPD5124	Phase 1
0.8369	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD7819	Suspended
0.8355	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD1510	Phase 2
0.8311	Intermediate Similarity	NPD2534	Approved
0.8311	Intermediate Similarity	NPD2533	Approved
0.8311	Intermediate Similarity	NPD2532	Approved
0.8301	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8298	Intermediate Similarity	NPD1240	Approved
0.8288	Intermediate Similarity	NPD3750	Approved
0.8264	Intermediate Similarity	NPD2796	Approved
0.8243	Intermediate Similarity	NPD6799	Approved
0.8235	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8219	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8219	Intermediate Similarity	NPD1243	Approved
0.8182	Intermediate Similarity	NPD1607	Approved
0.8158	Intermediate Similarity	NPD4380	Phase 2
0.8129	Intermediate Similarity	NPD7768	Phase 2
0.8121	Intermediate Similarity	NPD1511	Approved
0.8113	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD920	Approved
0.8077	Intermediate Similarity	NPD3749	Approved
0.8069	Intermediate Similarity	NPD2799	Discontinued
0.8039	Intermediate Similarity	NPD6599	Discontinued
0.8028	Intermediate Similarity	NPD2313	Discontinued
0.8028	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD1512	Approved
0.8	Intermediate Similarity	NPD2801	Approved
0.7962	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD5403	Approved
0.7949	Intermediate Similarity	NPD3817	Phase 2
0.7945	Intermediate Similarity	NPD3748	Approved
0.7935	Intermediate Similarity	NPD1934	Approved
0.7933	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD3268	Approved
0.7899	Intermediate Similarity	NPD422	Phase 1
0.7891	Intermediate Similarity	NPD2935	Discontinued
0.7891	Intermediate Similarity	NPD1551	Phase 2
0.7853	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD7286	Phase 2
0.7842	Intermediate Similarity	NPD9717	Approved
0.784	Intermediate Similarity	NPD7473	Discontinued
0.7829	Intermediate Similarity	NPD5401	Approved
0.7829	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD6959	Discontinued
0.7801	Intermediate Similarity	NPD2797	Approved
0.7801	Intermediate Similarity	NPD1203	Approved
0.7764	Intermediate Similarity	NPD6232	Discontinued
0.7758	Intermediate Similarity	NPD5953	Discontinued
0.7703	Intermediate Similarity	NPD7033	Discontinued
0.7673	Intermediate Similarity	NPD3882	Suspended
0.7665	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD5710	Approved
0.7654	Intermediate Similarity	NPD5711	Approved
0.7651	Intermediate Similarity	NPD6100	Approved
0.7651	Intermediate Similarity	NPD6099	Approved
0.7628	Intermediate Similarity	NPD3226	Approved
0.761	Intermediate Similarity	NPD5402	Approved
0.7606	Intermediate Similarity	NPD3225	Approved
0.76	Intermediate Similarity	NPD2346	Discontinued
0.7584	Intermediate Similarity	NPD4308	Phase 3
0.7578	Intermediate Similarity	NPD919	Approved
0.7576	Intermediate Similarity	NPD3818	Discontinued
0.7562	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6166	Phase 2
0.7552	Intermediate Similarity	NPD3266	Approved
0.7552	Intermediate Similarity	NPD3267	Approved
0.7534	Intermediate Similarity	NPD1296	Phase 2
0.7531	Intermediate Similarity	NPD5494	Approved
0.753	Intermediate Similarity	NPD7054	Approved
0.7517	Intermediate Similarity	NPD6832	Phase 2
0.75	Intermediate Similarity	NPD2798	Approved
0.75	Intermediate Similarity	NPD6559	Discontinued
0.7485	Intermediate Similarity	NPD7074	Phase 3
0.7485	Intermediate Similarity	NPD7472	Approved
0.7483	Intermediate Similarity	NPD2344	Approved
0.7456	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD4628	Phase 3
0.744	Intermediate Similarity	NPD6797	Phase 2
0.7425	Intermediate Similarity	NPD5844	Phase 1
0.7421	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD7251	Discontinued
0.7358	Intermediate Similarity	NPD6585	Discontinued
0.7357	Intermediate Similarity	NPD9545	Approved
0.7353	Intermediate Similarity	NPD7808	Phase 3
0.7351	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD1608	Approved
0.7338	Intermediate Similarity	NPD9493	Approved
0.7329	Intermediate Similarity	NPD1465	Phase 2
0.7315	Intermediate Similarity	NPD4307	Phase 2
0.7297	Intermediate Similarity	NPD411	Approved
0.729	Intermediate Similarity	NPD2309	Approved
0.7284	Intermediate Similarity	NPD4288	Approved
0.7279	Intermediate Similarity	NPD4908	Phase 1
0.7273	Intermediate Similarity	NPD2654	Approved
0.7267	Intermediate Similarity	NPD447	Suspended
0.7234	Intermediate Similarity	NPD1548	Phase 1
0.7232	Intermediate Similarity	NPD4360	Phase 2
0.7232	Intermediate Similarity	NPD4363	Phase 3
0.7215	Intermediate Similarity	NPD5049	Phase 3
0.7205	Intermediate Similarity	NPD5889	Approved
0.7205	Intermediate Similarity	NPD5890	Approved
0.72	Intermediate Similarity	NPD4287	Approved
0.72	Intermediate Similarity	NPD943	Approved
0.7197	Intermediate Similarity	NPD7390	Discontinued
0.7191	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD4361	Phase 2
0.719	Intermediate Similarity	NPD5406	Approved
0.719	Intermediate Similarity	NPD5405	Approved
0.719	Intermediate Similarity	NPD5408	Approved
0.719	Intermediate Similarity	NPD5404	Approved
0.7188	Intermediate Similarity	NPD7458	Discontinued
0.7181	Intermediate Similarity	NPD3764	Approved
0.7176	Intermediate Similarity	NPD1729	Discontinued
0.7172	Intermediate Similarity	NPD4749	Approved
0.717	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD1247	Approved
0.7162	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD1610	Phase 2
0.7153	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD230	Phase 1
0.7152	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1933	Approved
0.7143	Intermediate Similarity	NPD6005	Phase 3
0.7143	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1019	Discontinued
0.7143	Intermediate Similarity	NPD6004	Phase 3
0.7143	Intermediate Similarity	NPD6002	Phase 3
0.7143	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD17	Approved
0.7126	Intermediate Similarity	NPD7229	Phase 3
0.7115	Intermediate Similarity	NPD7003	Approved
0.7114	Intermediate Similarity	NPD4625	Phase 3
0.7081	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1164	Approved
0.707	Intermediate Similarity	NPD2354	Approved
0.7067	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6798	Discontinued
0.7051	Intermediate Similarity	NPD1652	Phase 2
0.7041	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD2403	Approved
0.7039	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6104	Discontinued
0.6986	Remote Similarity	NPD1481	Phase 2
0.6982	Remote Similarity	NPD3926	Phase 2
0.6981	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7199	Phase 2
0.6954	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6355	Discontinued
0.6923	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2353	Approved
0.6918	Remote Similarity	NPD1535	Discovery
0.6914	Remote Similarity	NPD8312	Approved
0.6914	Remote Similarity	NPD8313	Approved
0.6898	Remote Similarity	NPD7584	Approved
0.6893	Remote Similarity	NPD8434	Phase 2
0.6884	Remote Similarity	NPD74	Approved
0.6884	Remote Similarity	NPD9266	Approved
0.6882	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1241	Discontinued
0.6875	Remote Similarity	NPD1894	Discontinued
0.6871	Remote Similarity	NPD3972	Approved
0.6863	Remote Similarity	NPD4060	Phase 1
0.686	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD4477	Approved
0.6859	Remote Similarity	NPD4476	Approved
0.6855	Remote Similarity	NPD3887	Approved
0.6829	Remote Similarity	NPD6502	Phase 2
0.6821	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD9264	Approved
0.6812	Remote Similarity	NPD9263	Approved
0.6812	Remote Similarity	NPD9267	Approved
0.6809	Remote Similarity	NPD5535	Approved
0.6803	Remote Similarity	NPD1201	Approved
0.6797	Remote Similarity	NPD6233	Phase 2
0.6795	Remote Similarity	NPD651	Clinical (unspecified phase)
0.679	Remote Similarity	NPD6273	Approved

Structure

NPC472343 OpenBabel07101718232D 32 34 0 0 1 0 0 0 0 0999 V2000 -1.6826 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8890 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -2.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -1.9429 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 7 1 0 0 0 0 2 8 1 0 0 0 0 4 13 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 3 1 1 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 32 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3359524
ZINC

Physicochemical Properties

Molecular Weight:	442.20
ALogP:	0.0864
MLogP:	3.44
XLogP:	2.85
# Rotatable Bonds:	15
Polar Surface Area:	113.29
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	32

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