NPASS Natural Product

Natural Product: NPC96421

Natural Product ID:	NPC96421
Common Name:	Eucapsitrione
IUPAC Name:
Synonyms:	Eucapsitrione
Molecular Formula:	C21H10O6
Standard InCHIKey:	SQYXINNIHPQYPE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H10O6/c22-12-5-1-3-8-14-10(19(25)15(8)12)7-11-17(20(14)26)21(27)16-9(18(11)24)4-2-6-13(16)23/h1-7,22-23,26H
Canonical SMILES:	O=c1c2cccc(c2c(=O)c2c1cc1c(=O)c3c(c1c2O)cccc3O)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
NPO33343	eucapsis sp.	Species	Merismopediaceae	Bacteria				PMID[20795743]

Biological Activity

Activity Type	# Activity
IC50	1
MIC	2

Activity Type	# Activity
Cell Line	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	28000	nM	22846917
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	6400	nM	19778089
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	3100	nM	19778089

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 NPC96421 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	315
0.1-0.2	1385
0.2-0.3	2264
0.3-0.4	6131
0.4-0.5	7763
0.5-0.6	4901
0.6-0.7	5834
0.7-0.8	2071
0.8-0.85	150
0.85-0.9	66
0.9-0.95	9
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9328	High Similarity	NPC225051
0.927	High Similarity	NPC13715
0.9191	High Similarity	NPC80035
0.9124	High Similarity	NPC155211
0.9124	High Similarity	NPC474813
0.9058	High Similarity	NPC245923
0.9044	High Similarity	NPC115458
0.9007	High Similarity	NPC19631
0.9007	High Similarity	NPC239136
0.8978	High Similarity	NPC288089
0.8955	High Similarity	NPC282923
0.8936	High Similarity	NPC246638
0.8936	High Similarity	NPC477275
0.8929	High Similarity	NPC26924
0.8913	High Similarity	NPC283088
0.8897	High Similarity	NPC72669
0.8897	High Similarity	NPC474517
0.8873	High Similarity	NPC257644
0.8872	High Similarity	NPC103540
0.8865	High Similarity	NPC315578
0.8849	High Similarity	NPC272268
0.8849	High Similarity	NPC193358
0.8841	High Similarity	NPC50924
0.8832	High Similarity	NPC70622
0.8815	High Similarity	NPC48248
0.8811	High Similarity	NPC471682
0.8768	High Similarity	NPC53896
0.8759	High Similarity	NPC205992
0.875	High Similarity	NPC146647
0.875	High Similarity	NPC34414
0.875	High Similarity	NPC99731
0.8741	High Similarity	NPC69755
0.8741	High Similarity	NPC193555
0.8723	High Similarity	NPC4214
0.8722	High Similarity	NPC375356
0.8705	High Similarity	NPC472262
0.8705	High Similarity	NPC287604
0.8705	High Similarity	NPC161964
0.8696	High Similarity	NPC58685
0.869	High Similarity	NPC471683
0.8686	High Similarity	NPC136588
0.8686	High Similarity	NPC199253
0.8686	High Similarity	NPC55949
0.8662	High Similarity	NPC242994
0.8662	High Similarity	NPC138099
0.8657	High Similarity	NPC173978
0.8657	High Similarity	NPC142956
0.8652	High Similarity	NPC471905
0.8652	High Similarity	NPC53206
0.8652	High Similarity	NPC53414
0.8647	High Similarity	NPC300274
0.8633	High Similarity	NPC52407
0.863	High Similarity	NPC314437
0.8623	High Similarity	NPC244699
0.8621	High Similarity	NPC79627
0.8611	High Similarity	NPC73061
0.8601	High Similarity	NPC169452
0.8601	High Similarity	NPC225243
0.8601	High Similarity	NPC181560
0.8592	High Similarity	NPC61398
0.8592	High Similarity	NPC416
0.8582	High Similarity	NPC254847
0.8571	High Similarity	NPC44437
0.8571	High Similarity	NPC37709
0.8571	High Similarity	NPC119767
0.8562	High Similarity	NPC12402
0.8552	High Similarity	NPC296752
0.8551	High Similarity	NPC31799
0.8542	High Similarity	NPC290550
0.8529	High Similarity	NPC96915
0.8529	High Similarity	NPC3224
0.8523	High Similarity	NPC315520
0.8523	High Similarity	NPC205766
0.8521	High Similarity	NPC62272
0.8503	High Similarity	NPC147250
0.8489	Intermediate Similarity	NPC17083
0.8483	Intermediate Similarity	NPC469520
0.8462	Intermediate Similarity	NPC20210
0.844	Intermediate Similarity	NPC12070
0.8425	Intermediate Similarity	NPC313047
0.8425	Intermediate Similarity	NPC295712
0.8425	Intermediate Similarity	NPC66593
0.8425	Intermediate Similarity	NPC53016
0.8425	Intermediate Similarity	NPC451542
0.8425	Intermediate Similarity	NPC474203
0.8414	Intermediate Similarity	NPC91019
0.8414	Intermediate Similarity	NPC305845
0.8414	Intermediate Similarity	NPC204045
0.8414	Intermediate Similarity	NPC106519
0.8403	Intermediate Similarity	NPC143438
0.8403	Intermediate Similarity	NPC190457
0.8403	Intermediate Similarity	NPC1268
0.8394	Intermediate Similarity	NPC231774
0.8394	Intermediate Similarity	NPC160499
0.8392	Intermediate Similarity	NPC305060
0.838	Intermediate Similarity	NPC258502
0.838	Intermediate Similarity	NPC249272
0.837	Intermediate Similarity	NPC307174
0.837	Intermediate Similarity	NPC91478
0.8369	Intermediate Similarity	NPC114183
0.8369	Intermediate Similarity	NPC294226
0.8369	Intermediate Similarity	NPC267205
0.8369	Intermediate Similarity	NPC314048
0.8367	Intermediate Similarity	NPC193703
0.8367	Intermediate Similarity	NPC10764
0.8367	Intermediate Similarity	NPC227841
0.8367	Intermediate Similarity	NPC21599
0.8357	Intermediate Similarity	NPC93015
0.8356	Intermediate Similarity	NPC85310
0.8356	Intermediate Similarity	NPC135524
0.8322	Intermediate Similarity	NPC191976
0.831	Intermediate Similarity	NPC282780
0.831	Intermediate Similarity	NPC166480
0.831	Intermediate Similarity	NPC270899
0.8301	Intermediate Similarity	NPC66508
0.8301	Intermediate Similarity	NPC66029
0.8301	Intermediate Similarity	NPC226656
0.8299	Intermediate Similarity	NPC174905
0.8299	Intermediate Similarity	NPC293545
0.8296	Intermediate Similarity	NPC120545
0.8288	Intermediate Similarity	NPC124365
0.8273	Intermediate Similarity	NPC96024
0.8264	Intermediate Similarity	NPC147418
0.8264	Intermediate Similarity	NPC44960
0.8264	Intermediate Similarity	NPC53001
0.8264	Intermediate Similarity	NPC474110
0.8255	Intermediate Similarity	NPC85393
0.8255	Intermediate Similarity	NPC143685
0.8255	Intermediate Similarity	NPC110882
0.8255	Intermediate Similarity	NPC271944
0.8252	Intermediate Similarity	NPC161632
0.8247	Intermediate Similarity	NPC474861
0.8243	Intermediate Similarity	NPC471906
0.8243	Intermediate Similarity	NPC48762
0.8243	Intermediate Similarity	NPC244691
0.8239	Intermediate Similarity	NPC254603
0.8224	Intermediate Similarity	NPC477276
0.8224	Intermediate Similarity	NPC35
0.8219	Intermediate Similarity	NPC203063
0.8219	Intermediate Similarity	NPC183345
0.8214	Intermediate Similarity	NPC278928
0.8214	Intermediate Similarity	NPC276238
0.8207	Intermediate Similarity	NPC87723
0.82	Intermediate Similarity	NPC290194
0.82	Intermediate Similarity	NPC478018
0.82	Intermediate Similarity	NPC472135
0.8194	Intermediate Similarity	NPC141934
0.8194	Intermediate Similarity	NPC472308
0.8194	Intermediate Similarity	NPC315275
0.8194	Intermediate Similarity	NPC474311
0.8194	Intermediate Similarity	NPC86524
0.8188	Intermediate Similarity	NPC34482
0.8182	Intermediate Similarity	NPC318270
0.8182	Intermediate Similarity	NPC266469
0.8169	Intermediate Similarity	NPC309430
0.8165	Intermediate Similarity	NPC476505
0.8156	Intermediate Similarity	NPC31539
0.8156	Intermediate Similarity	NPC475741
0.8148	Intermediate Similarity	NPC206778
0.8148	Intermediate Similarity	NPC285829
0.8146	Intermediate Similarity	NPC471907
0.8143	Intermediate Similarity	NPC95537
0.8141	Intermediate Similarity	NPC324736
0.8138	Intermediate Similarity	NPC471452
0.8138	Intermediate Similarity	NPC36868
0.8133	Intermediate Similarity	NPC470570
0.8133	Intermediate Similarity	NPC285122
0.8133	Intermediate Similarity	NPC300540
0.8129	Intermediate Similarity	NPC306765
0.8125	Intermediate Similarity	NPC477596
0.8121	Intermediate Similarity	NPC84568
0.8121	Intermediate Similarity	NPC218866
0.8121	Intermediate Similarity	NPC300684
0.8121	Intermediate Similarity	NPC48130
0.8117	Intermediate Similarity	NPC470408
0.8117	Intermediate Similarity	NPC214632
0.8117	Intermediate Similarity	NPC208806
0.8117	Intermediate Similarity	NPC182921
0.8117	Intermediate Similarity	NPC474824
0.8117	Intermediate Similarity	NPC218870
0.8116	Intermediate Similarity	NPC236189
0.8116	Intermediate Similarity	NPC310540
0.8116	Intermediate Similarity	NPC164014
0.8108	Intermediate Similarity	NPC474961
0.8099	Intermediate Similarity	NPC41847
0.8089	Intermediate Similarity	NPC476506
0.8088	Intermediate Similarity	NPC190971
0.8085	Intermediate Similarity	NPC109123
0.8079	Intermediate Similarity	NPC190648
0.8079	Intermediate Similarity	NPC312929
0.8079	Intermediate Similarity	NPC52161
0.8079	Intermediate Similarity	NPC126767
0.8079	Intermediate Similarity	NPC289042
0.8079	Intermediate Similarity	NPC118027
0.8079	Intermediate Similarity	NPC245584
0.8079	Intermediate Similarity	NPC162751
0.8079	Intermediate Similarity	NPC56433
0.8077	Intermediate Similarity	NPC317580
0.8071	Intermediate Similarity	NPC78364
0.8071	Intermediate Similarity	NPC69424

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96421 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	983
0.2-0.3	1259
0.3-0.4	2746
0.4-0.5	2391
0.5-0.6	1049
0.6-0.7	322
0.7-0.8	55
0.8-0.85	2
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8872	High Similarity	NPD1470	Approved
0.8582	High Similarity	NPD1509	Clinical (unspecified phase)
0.8571	High Similarity	NPD1201	Approved
0.8521	High Similarity	NPD5405	Approved
0.8521	High Similarity	NPD5406	Approved
0.8521	High Similarity	NPD5408	Approved
0.8521	High Similarity	NPD5404	Approved
0.8367	Intermediate Similarity	NPD7390	Discontinued
0.8092	Intermediate Similarity	NPD3226	Approved
0.7985	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD943	Approved
0.76	Intermediate Similarity	NPD2346	Discontinued
0.7546	Intermediate Similarity	NPD6232	Discontinued
0.7534	Intermediate Similarity	NPD3764	Approved
0.7515	Intermediate Similarity	NPD7473	Discontinued
0.75	Intermediate Similarity	NPD3019	Approved
0.7485	Intermediate Similarity	NPD6959	Discontinued
0.7483	Intermediate Similarity	NPD2344	Approved
0.7468	Intermediate Similarity	NPD3300	Phase 2
0.7444	Intermediate Similarity	NPD2342	Discontinued
0.7431	Intermediate Similarity	NPD1164	Approved
0.7407	Intermediate Similarity	NPD3749	Approved
0.7376	Intermediate Similarity	NPD2932	Approved
0.7351	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD7003	Approved
0.729	Intermediate Similarity	NPD2309	Approved
0.7284	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD1471	Phase 3
0.7246	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1510	Phase 2
0.7219	Intermediate Similarity	NPD1607	Approved
0.7205	Intermediate Similarity	NPD7411	Suspended
0.7188	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD2313	Discontinued
0.7117	Intermediate Similarity	NPD7819	Suspended
0.711	Intermediate Similarity	NPD8312	Approved
0.711	Intermediate Similarity	NPD8313	Approved
0.7102	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1240	Approved
0.7083	Intermediate Similarity	NPD3026	Approved
0.7083	Intermediate Similarity	NPD3023	Approved
0.7078	Intermediate Similarity	NPD2935	Discontinued
0.7071	Intermediate Similarity	NPD5951	Approved
0.7063	Intermediate Similarity	NPD3024	Approved
0.7063	Intermediate Similarity	NPD3025	Approved
0.7063	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7177	Discontinued
0.7044	Intermediate Similarity	NPD2532	Approved
0.7044	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD2534	Approved
0.7044	Intermediate Similarity	NPD2533	Approved
0.7044	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4380	Phase 2
0.703	Intermediate Similarity	NPD7768	Phase 2
0.7027	Intermediate Similarity	NPD2798	Approved
0.7022	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD2799	Discontinued
0.7007	Intermediate Similarity	NPD1876	Approved
0.7006	Intermediate Similarity	NPD3750	Approved
0.6989	Remote Similarity	NPD8150	Discontinued
0.6987	Remote Similarity	NPD1549	Phase 2
0.6975	Remote Similarity	NPD7458	Discontinued
0.697	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD7635	Approved
0.6923	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5844	Phase 1
0.6909	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD6273	Approved
0.6887	Remote Similarity	NPD7008	Discontinued
0.6884	Remote Similarity	NPD9266	Approved
0.6884	Remote Similarity	NPD74	Approved
0.6879	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1511	Approved
0.6871	Remote Similarity	NPD4878	Approved
0.6851	Remote Similarity	NPD6534	Approved
0.6851	Remote Similarity	NPD6535	Approved
0.6815	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD9263	Approved
0.6812	Remote Similarity	NPD9264	Approved
0.6812	Remote Similarity	NPD9267	Approved
0.6806	Remote Similarity	NPD7610	Discontinued
0.6797	Remote Similarity	NPD6663	Approved
0.6796	Remote Similarity	NPD6212	Phase 3
0.6796	Remote Similarity	NPD6213	Phase 3
0.6796	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.679	Remote Similarity	NPD1512	Approved
0.6781	Remote Similarity	NPD2286	Discontinued
0.6779	Remote Similarity	NPD1283	Approved
0.6766	Remote Similarity	NPD2296	Approved
0.6763	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD6778	Approved
0.6757	Remote Similarity	NPD6781	Approved
0.6757	Remote Similarity	NPD6780	Approved
0.6757	Remote Similarity	NPD6782	Approved
0.6757	Remote Similarity	NPD6777	Approved
0.6757	Remote Similarity	NPD6776	Approved
0.6757	Remote Similarity	NPD6779	Approved
0.6755	Remote Similarity	NPD5736	Approved
0.6752	Remote Similarity	NPD1551	Phase 2
0.6747	Remote Similarity	NPD1934	Approved
0.6739	Remote Similarity	NPD7699	Phase 2
0.6739	Remote Similarity	NPD7700	Phase 2
0.6736	Remote Similarity	NPD9493	Approved
0.6733	Remote Similarity	NPD1203	Approved
0.673	Remote Similarity	NPD2800	Approved
0.6726	Remote Similarity	NPD3882	Suspended
0.6724	Remote Similarity	NPD6020	Phase 2
0.6712	Remote Similarity	NPD1651	Approved
0.6707	Remote Similarity	NPD2801	Approved
0.6706	Remote Similarity	NPD5494	Approved
0.6705	Remote Similarity	NPD6559	Discontinued
0.6702	Remote Similarity	NPD7870	Phase 2
0.6702	Remote Similarity	NPD7871	Phase 2
0.6691	Remote Similarity	NPD1932	Approved
0.6689	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD3748	Approved
0.6687	Remote Similarity	NPD8166	Discontinued
0.6687	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7075	Discontinued
0.6667	Remote Similarity	NPD4059	Approved
0.6667	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD7697	Approved
0.6649	Remote Similarity	NPD7696	Phase 3
0.6649	Remote Similarity	NPD7435	Discontinued
0.6649	Remote Similarity	NPD7698	Approved
0.6647	Remote Similarity	NPD6166	Phase 2
0.6647	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD2796	Approved
0.6646	Remote Similarity	NPD6100	Approved
0.6646	Remote Similarity	NPD6099	Approved
0.6644	Remote Similarity	NPD3091	Approved
0.6644	Remote Similarity	NPD3972	Approved
0.6627	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD3268	Approved
0.6614	Remote Similarity	NPD8320	Phase 1
0.6614	Remote Similarity	NPD8319	Approved
0.661	Remote Similarity	NPD5027	Approved
0.661	Remote Similarity	NPD5031	Approved
0.661	Remote Similarity	NPD5029	Approved
0.6607	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD1465	Phase 2
0.6597	Remote Similarity	NPD9281	Approved
0.6588	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD4628	Phase 3
0.6582	Remote Similarity	NPD4308	Phase 3
0.6577	Remote Similarity	NPD3092	Approved
0.6577	Remote Similarity	NPD1281	Approved
0.6571	Remote Similarity	NPD3818	Discontinued
0.6571	Remote Similarity	NPD3751	Discontinued
0.6562	Remote Similarity	NPD8151	Discontinued
0.6558	Remote Similarity	NPD4625	Phase 3
0.6554	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD4287	Approved
0.6533	Remote Similarity	NPD1608	Approved
0.6533	Remote Similarity	NPD9269	Phase 2
0.6532	Remote Similarity	NPD5711	Approved
0.6532	Remote Similarity	NPD5710	Approved
0.6531	Remote Similarity	NPD9545	Approved
0.6528	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD6599	Discontinued
0.6522	Remote Similarity	NPD1930	Approved
0.6522	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD1929	Approved
0.6522	Remote Similarity	NPD1243	Approved
0.6522	Remote Similarity	NPD9261	Approved
0.6519	Remote Similarity	NPD288	Approved
0.6516	Remote Similarity	NPD411	Approved
0.6513	Remote Similarity	NPD3094	Phase 2
0.651	Remote Similarity	NPD7701	Phase 2
0.651	Remote Similarity	NPD4879	Approved
0.6509	Remote Similarity	NPD5761	Phase 2
0.6509	Remote Similarity	NPD5760	Phase 2
0.6503	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD7236	Approved
0.6494	Remote Similarity	NPD3926	Phase 2
0.6492	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD9268	Approved
0.6483	Remote Similarity	NPD497	Approved
0.6481	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.648	Remote Similarity	NPD5028	Approved
0.648	Remote Similarity	NPD5026	Approved
0.648	Remote Similarity	NPD36	Approved
0.648	Remote Similarity	NPD4954	Approved
0.648	Remote Similarity	NPD4955	Approved
0.648	Remote Similarity	NPD5034	Approved
0.6479	Remote Similarity	NPD4750	Phase 3
0.6475	Remote Similarity	NPD1237	Approved
0.6474	Remote Similarity	NPD1247	Approved
0.6474	Remote Similarity	NPD7961	Discontinued
0.6471	Remote Similarity	NPD5402	Approved
0.6471	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD5616	Clinical (unspecified phase)

Structure

NPC96421 OpenBabel07101719522D 27 31 0 0 0 0 0 0 0 0999 V2000 -4.9504 0.8271 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 -3.9559 0.7226 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 -5.5382 0.0181 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -0.1910 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 -2.5981 -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 -5.1314 -0.8955 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -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 -0.8660 -0.5000 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 -3.5491 -1.8090 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -1.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -2.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46919489
ChEMBL	CHEMBL1215999
ZINC

Physicochemical Properties

Molecular Weight:	358.05
ALogP:	-2.1723
MLogP:	3.11
XLogP:	1.335
# Rotatable Bonds:	3
Polar Surface Area:	111.9
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	27

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