NPASS Natural Product

Natural Product: NPC52368

Natural Product ID:	NPC52368
Common Name:	n.a.
IUPAC Name:
Synonyms:	2Beta-Hydroxyjatropholone
Molecular Formula:	C20H24O3
Standard InCHIKey:	GXKSQESISBERSQ-RRBXVBTKSA-N
Standard InCHI:	InChI=1S/C20H24O3/c1-9-6-7-12-16(19(12,3)4)14-10(2)17(21)11-8-20(5,23)18(22)15(11)13(9)14/h12,16,21,23H,1,6-8H2,2-5H3/t12-,16-,20+/m1/s1
Canonical SMILES:	Oc1c(C)c2c(c3c1C[C@](C3=O)(C)O)C(=C)CC[C@@H]1[C@H]2C1(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
NPO19811	Jatropha integerrima	Species	Euphorbiaceae	Eukaryota				PMID[19943622]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	49.4	ug/ml	PubChem BioAssay data set

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 NPC52368 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	256
0.1-0.2	1298
0.2-0.3	2208
0.3-0.4	4945
0.4-0.5	8868
0.5-0.6	7087
0.6-0.7	5529
0.7-0.8	674
0.8-0.85	21
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC218854
0.9449	High Similarity	NPC19432
0.8769	High Similarity	NPC12818
0.8382	Intermediate Similarity	NPC108129
0.8309	Intermediate Similarity	NPC171460
0.8284	Intermediate Similarity	NPC123506
0.8271	Intermediate Similarity	NPC273683
0.8182	Intermediate Similarity	NPC190971
0.8169	Intermediate Similarity	NPC230811
0.8162	Intermediate Similarity	NPC69424
0.8162	Intermediate Similarity	NPC78364
0.8162	Intermediate Similarity	NPC84672
0.8162	Intermediate Similarity	NPC72667
0.8162	Intermediate Similarity	NPC176130
0.8143	Intermediate Similarity	NPC202225
0.8125	Intermediate Similarity	NPC477275
0.8088	Intermediate Similarity	NPC254492
0.8074	Intermediate Similarity	NPC199273
0.8071	Intermediate Similarity	NPC78307
0.806	Intermediate Similarity	NPC282577
0.8058	Intermediate Similarity	NPC471851
0.8043	Intermediate Similarity	NPC303910
0.8043	Intermediate Similarity	NPC276238
0.8028	Intermediate Similarity	NPC299734
0.7986	Intermediate Similarity	NPC253488
0.7972	Intermediate Similarity	NPC147691
0.7972	Intermediate Similarity	NPC475957
0.7971	Intermediate Similarity	NPC3009
0.7958	Intermediate Similarity	NPC477596
0.7958	Intermediate Similarity	NPC244640
0.7958	Intermediate Similarity	NPC279291
0.7945	Intermediate Similarity	NPC248068
0.7945	Intermediate Similarity	NPC308572
0.7943	Intermediate Similarity	NPC111845
0.7943	Intermediate Similarity	NPC138472
0.7931	Intermediate Similarity	NPC471853
0.7902	Intermediate Similarity	NPC474311
0.7887	Intermediate Similarity	NPC477594
0.7852	Intermediate Similarity	NPC154696
0.7842	Intermediate Similarity	NPC96024
0.7832	Intermediate Similarity	NPC153088
0.7826	Intermediate Similarity	NPC15837
0.7817	Intermediate Similarity	NPC477139
0.7801	Intermediate Similarity	NPC476847
0.78	Intermediate Similarity	NPC5568
0.7786	Intermediate Similarity	NPC278928
0.7778	Intermediate Similarity	NPC86524
0.7746	Intermediate Similarity	NPC312560
0.7746	Intermediate Similarity	NPC474109
0.7737	Intermediate Similarity	NPC275145
0.7724	Intermediate Similarity	NPC36868
0.7724	Intermediate Similarity	NPC53001
0.7724	Intermediate Similarity	NPC477592
0.7724	Intermediate Similarity	NPC471452
0.7708	Intermediate Similarity	NPC474076
0.7692	Intermediate Similarity	NPC114183
0.7692	Intermediate Similarity	NPC263817
0.7692	Intermediate Similarity	NPC4170
0.7676	Intermediate Similarity	NPC17083
0.7676	Intermediate Similarity	NPC41847
0.7671	Intermediate Similarity	NPC87723
0.7671	Intermediate Similarity	NPC477593
0.766	Intermediate Similarity	NPC117899
0.7655	Intermediate Similarity	NPC471670
0.7652	Intermediate Similarity	NPC274839
0.7647	Intermediate Similarity	NPC32322
0.7647	Intermediate Similarity	NPC474175
0.7647	Intermediate Similarity	NPC472046
0.7647	Intermediate Similarity	NPC259703
0.7643	Intermediate Similarity	NPC30491
0.7643	Intermediate Similarity	NPC262936
0.7639	Intermediate Similarity	NPC293454
0.7639	Intermediate Similarity	NPC270899
0.7639	Intermediate Similarity	NPC12070
0.7635	Intermediate Similarity	NPC92079
0.763	Intermediate Similarity	NPC258366
0.763	Intermediate Similarity	NPC31296
0.763	Intermediate Similarity	NPC79933
0.763	Intermediate Similarity	NPC473974
0.7626	Intermediate Similarity	NPC477454
0.7626	Intermediate Similarity	NPC137750
0.7622	Intermediate Similarity	NPC88864
0.7616	Intermediate Similarity	NPC477208
0.7609	Intermediate Similarity	NPC471187
0.7606	Intermediate Similarity	NPC470725
0.7603	Intermediate Similarity	NPC119542
0.7597	Intermediate Similarity	NPC477276
0.7589	Intermediate Similarity	NPC193203
0.7589	Intermediate Similarity	NPC229894
0.7589	Intermediate Similarity	NPC24869
0.7586	Intermediate Similarity	NPC249272
0.7586	Intermediate Similarity	NPC290803
0.7584	Intermediate Similarity	NPC477209
0.7582	Intermediate Similarity	NPC142654
0.7574	Intermediate Similarity	NPC318552
0.7574	Intermediate Similarity	NPC190501
0.7571	Intermediate Similarity	NPC269598
0.7571	Intermediate Similarity	NPC231774
0.7571	Intermediate Similarity	NPC473691
0.7569	Intermediate Similarity	NPC59459
0.7569	Intermediate Similarity	NPC37299
0.7569	Intermediate Similarity	NPC180261
0.7568	Intermediate Similarity	NPC181560
0.7568	Intermediate Similarity	NPC169452
0.7554	Intermediate Similarity	NPC181334
0.7552	Intermediate Similarity	NPC18798
0.7551	Intermediate Similarity	NPC123714
0.7551	Intermediate Similarity	NPC13715
0.7537	Intermediate Similarity	NPC83718
0.7536	Intermediate Similarity	NPC176208
0.7534	Intermediate Similarity	NPC191976
0.7534	Intermediate Similarity	NPC38158
0.7534	Intermediate Similarity	NPC472308
0.7533	Intermediate Similarity	NPC100242
0.7518	Intermediate Similarity	NPC241001
0.7517	Intermediate Similarity	NPC166480
0.7517	Intermediate Similarity	NPC282780
0.7517	Intermediate Similarity	NPC477595
0.75	Intermediate Similarity	NPC103337
0.75	Intermediate Similarity	NPC58685
0.75	Intermediate Similarity	NPC131799
0.75	Intermediate Similarity	NPC138099
0.75	Intermediate Similarity	NPC114620
0.75	Intermediate Similarity	NPC309430
0.75	Intermediate Similarity	NPC165612
0.75	Intermediate Similarity	NPC87985
0.75	Intermediate Similarity	NPC136878
0.75	Intermediate Similarity	NPC162939
0.75	Intermediate Similarity	NPC475733
0.75	Intermediate Similarity	NPC242994
0.7483	Intermediate Similarity	NPC156888
0.7483	Intermediate Similarity	NPC470721
0.7483	Intermediate Similarity	NPC470722
0.7483	Intermediate Similarity	NPC6100
0.7483	Intermediate Similarity	NPC471906
0.7483	Intermediate Similarity	NPC277559
0.7483	Intermediate Similarity	NPC49911
0.7483	Intermediate Similarity	NPC198305
0.7483	Intermediate Similarity	NPC62219
0.7483	Intermediate Similarity	NPC29932
0.7483	Intermediate Similarity	NPC471905
0.7482	Intermediate Similarity	NPC174991
0.7481	Intermediate Similarity	NPC174087
0.7468	Intermediate Similarity	NPC474310
0.7467	Intermediate Similarity	NPC474961
0.7467	Intermediate Similarity	NPC193555
0.7467	Intermediate Similarity	NPC201297
0.7466	Intermediate Similarity	NPC475917
0.7466	Intermediate Similarity	NPC283088
0.7464	Intermediate Similarity	NPC249340
0.7464	Intermediate Similarity	NPC162935
0.7452	Intermediate Similarity	NPC471456
0.7452	Intermediate Similarity	NPC159692
0.745	Intermediate Similarity	NPC96421
0.7448	Intermediate Similarity	NPC267205
0.7448	Intermediate Similarity	NPC193169
0.7448	Intermediate Similarity	NPC48036
0.7448	Intermediate Similarity	NPC254603
0.7448	Intermediate Similarity	NPC49742
0.7448	Intermediate Similarity	NPC314048
0.7448	Intermediate Similarity	NPC115458
0.7447	Intermediate Similarity	NPC227741
0.7447	Intermediate Similarity	NPC1991
0.7447	Intermediate Similarity	NPC295202
0.7447	Intermediate Similarity	NPC49647
0.7447	Intermediate Similarity	NPC472047
0.7447	Intermediate Similarity	NPC136342
0.7444	Intermediate Similarity	NPC242136
0.7434	Intermediate Similarity	NPC478160
0.7434	Intermediate Similarity	NPC225351
0.7432	Intermediate Similarity	NPC20210
0.7431	Intermediate Similarity	NPC291001
0.7431	Intermediate Similarity	NPC72669
0.7431	Intermediate Similarity	NPC474517
0.7429	Intermediate Similarity	NPC173978
0.7429	Intermediate Similarity	NPC310540
0.7429	Intermediate Similarity	NPC152525
0.7429	Intermediate Similarity	NPC68756
0.7426	Intermediate Similarity	NPC474890
0.7426	Intermediate Similarity	NPC161943
0.7426	Intermediate Similarity	NPC273282
0.7417	Intermediate Similarity	NPC143898
0.7415	Intermediate Similarity	NPC118919
0.7415	Intermediate Similarity	NPC254847
0.7415	Intermediate Similarity	NPC272268
0.7413	Intermediate Similarity	NPC99731
0.7413	Intermediate Similarity	NPC92624
0.741	Intermediate Similarity	NPC121168
0.741	Intermediate Similarity	NPC297193
0.741	Intermediate Similarity	NPC307174
0.741	Intermediate Similarity	NPC11250
0.741	Intermediate Similarity	NPC475192
0.7407	Intermediate Similarity	NPC477453
0.7405	Intermediate Similarity	NPC25850
0.7405	Intermediate Similarity	NPC276815
0.74	Intermediate Similarity	NPC110810
0.7397	Intermediate Similarity	NPC50924
0.7397	Intermediate Similarity	NPC474519
0.7397	Intermediate Similarity	NPC474117
0.7397	Intermediate Similarity	NPC474224

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC52368 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	300
0.1-0.2	1024
0.2-0.3	1706
0.3-0.4	2961
0.4-0.5	1945
0.5-0.6	981
0.6-0.7	224
0.7-0.8	20
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.763	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD3019	Approved
0.7574	Intermediate Similarity	NPD2932	Approved
0.7415	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD2533	Approved
0.732	Intermediate Similarity	NPD2534	Approved
0.732	Intermediate Similarity	NPD2532	Approved
0.7255	Intermediate Similarity	NPD7390	Discontinued
0.7214	Intermediate Similarity	NPD1201	Approved
0.7181	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1470	Approved
0.7097	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD3023	Approved
0.7021	Intermediate Similarity	NPD3026	Approved
0.702	Intermediate Similarity	NPD5405	Approved
0.702	Intermediate Similarity	NPD5404	Approved
0.702	Intermediate Similarity	NPD5406	Approved
0.702	Intermediate Similarity	NPD5408	Approved
0.7	Intermediate Similarity	NPD3024	Approved
0.7	Intermediate Similarity	NPD3025	Approved
0.6993	Remote Similarity	NPD2800	Approved
0.6968	Remote Similarity	NPD3300	Phase 2
0.6959	Remote Similarity	NPD6663	Approved
0.695	Remote Similarity	NPD4059	Approved
0.6918	Remote Similarity	NPD5736	Approved
0.6906	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD6651	Approved
0.6809	Remote Similarity	NPD3091	Approved
0.6797	Remote Similarity	NPD6100	Approved
0.6797	Remote Similarity	NPD6099	Approved
0.6752	Remote Similarity	NPD7236	Approved
0.6739	Remote Similarity	NPD7635	Approved
0.6736	Remote Similarity	NPD3092	Approved
0.6731	Remote Similarity	NPD7003	Approved
0.6689	Remote Similarity	NPD943	Approved
0.6667	Remote Similarity	NPD3764	Approved
0.6667	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3094	Phase 2
0.6667	Remote Similarity	NPD5711	Approved
0.6667	Remote Similarity	NPD5710	Approved
0.6647	Remote Similarity	NPD7473	Discontinued
0.6646	Remote Similarity	NPD7239	Suspended
0.6645	Remote Similarity	NPD2346	Discontinued
0.6643	Remote Similarity	NPD5951	Approved
0.6625	Remote Similarity	NPD6273	Approved
0.662	Remote Similarity	NPD7610	Discontinued
0.6618	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD1809	Phase 2
0.6605	Remote Similarity	NPD3226	Approved
0.6603	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD6696	Suspended
0.6599	Remote Similarity	NPD1876	Approved
0.6597	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD4626	Approved
0.6575	Remote Similarity	NPD3972	Approved
0.6568	Remote Similarity	NPD6232	Discontinued
0.6522	Remote Similarity	NPD4750	Phase 3
0.6519	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD2799	Discontinued
0.6509	Remote Similarity	NPD6959	Discontinued
0.6503	Remote Similarity	NPD7458	Discontinued
0.6494	Remote Similarity	NPD1607	Approved
0.6486	Remote Similarity	NPD1283	Approved
0.6483	Remote Similarity	NPD3095	Discontinued
0.6478	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD2935	Discontinued
0.6463	Remote Similarity	NPD9269	Phase 2
0.6458	Remote Similarity	NPD7009	Phase 2
0.6458	Remote Similarity	NPD9545	Approved
0.6443	Remote Similarity	NPD1164	Approved
0.6439	Remote Similarity	NPD288	Approved
0.6434	Remote Similarity	NPD7340	Approved
0.6433	Remote Similarity	NPD2344	Approved
0.6419	Remote Similarity	NPD1755	Approved
0.6418	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD4628	Phase 3
0.6414	Remote Similarity	NPD9268	Approved
0.6414	Remote Similarity	NPD1651	Approved
0.6407	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD8032	Phase 2
0.6405	Remote Similarity	NPD7961	Discontinued
0.6404	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.64	Remote Similarity	NPD4624	Approved
0.6377	Remote Similarity	NPD2342	Discontinued
0.637	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD8150	Discontinued
0.6364	Remote Similarity	NPD1240	Approved
0.6364	Remote Similarity	NPD7028	Phase 2
0.6364	Remote Similarity	NPD844	Approved
0.6358	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6347	Remote Similarity	NPD5760	Phase 2
0.6347	Remote Similarity	NPD5761	Phase 2
0.6347	Remote Similarity	NPD7819	Suspended
0.6347	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.634	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD1398	Phase 1
0.6336	Remote Similarity	NPD845	Approved
0.6331	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD230	Phase 1
0.6312	Remote Similarity	NPD8166	Discontinued
0.6301	Remote Similarity	NPD5691	Approved
0.6291	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6288	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD1281	Approved
0.6273	Remote Similarity	NPD2309	Approved
0.6272	Remote Similarity	NPD7057	Phase 3
0.6272	Remote Similarity	NPD3882	Suspended
0.6272	Remote Similarity	NPD7058	Phase 2
0.6271	Remote Similarity	NPD5031	Approved
0.6271	Remote Similarity	NPD5029	Approved
0.6271	Remote Similarity	NPD5027	Approved
0.6265	Remote Similarity	NPD6599	Discontinued
0.6258	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5190	Phase 2
0.625	Remote Similarity	NPD4208	Discontinued
0.6241	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.623	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6229	Remote Similarity	NPD7799	Discontinued
0.6226	Remote Similarity	NPD1471	Phase 3
0.6226	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD5762	Approved
0.6226	Remote Similarity	NPD6004	Phase 3
0.6226	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD6005	Phase 3
0.6226	Remote Similarity	NPD5763	Approved
0.6226	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD6002	Phase 3
0.6222	Remote Similarity	NPD3020	Approved
0.622	Remote Similarity	NPD1512	Approved
0.6216	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6213	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD3750	Approved
0.6209	Remote Similarity	NPD4207	Discontinued
0.6203	Remote Similarity	NPD1510	Phase 2
0.6197	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6197	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD5844	Phase 1
0.6193	Remote Similarity	NPD4603	Phase 2
0.6193	Remote Similarity	NPD6020	Phase 2
0.6184	Remote Similarity	NPD2798	Approved
0.618	Remote Similarity	NPD6765	Approved
0.618	Remote Similarity	NPD6764	Approved
0.6171	Remote Similarity	NPD5033	Approved
0.6169	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6168	Remote Similarity	NPD4380	Phase 2
0.6162	Remote Similarity	NPD6534	Approved
0.6162	Remote Similarity	NPD6535	Approved
0.6154	Remote Similarity	NPD4140	Approved
0.6154	Remote Similarity	NPD4060	Phase 1
0.6154	Remote Similarity	NPD2979	Phase 3
0.6154	Remote Similarity	NPD3620	Phase 2
0.6154	Remote Similarity	NPD2801	Approved
0.6154	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD1751	Approved
0.6145	Remote Similarity	NPD5026	Approved
0.6145	Remote Similarity	NPD4954	Approved
0.6145	Remote Similarity	NPD36	Approved
0.6145	Remote Similarity	NPD4955	Approved
0.6145	Remote Similarity	NPD5034	Approved
0.6145	Remote Similarity	NPD5028	Approved
0.6144	Remote Similarity	NPD9494	Approved
0.614	Remote Similarity	NPD3749	Approved
0.614	Remote Similarity	NPD7075	Discontinued
0.6133	Remote Similarity	NPD4878	Approved
0.6133	Remote Similarity	NPD1608	Approved
0.6131	Remote Similarity	NPD940	Approved
0.6131	Remote Similarity	NPD846	Approved
0.6129	Remote Similarity	NPD2313	Discontinued
0.6127	Remote Similarity	NPD8127	Discontinued
0.612	Remote Similarity	NPD6836	Approved
0.6111	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6108	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD74	Approved
0.6099	Remote Similarity	NPD5038	Approved
0.6099	Remote Similarity	NPD5037	Approved
0.6099	Remote Similarity	NPD8434	Phase 2
0.6099	Remote Similarity	NPD9266	Approved
0.6098	Remote Similarity	NPD1511	Approved
0.6096	Remote Similarity	NPD9493	Approved
0.6095	Remote Similarity	NPD1934	Approved
0.6093	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6089	Remote Similarity	NPD7685	Pre-registration
0.6089	Remote Similarity	NPD5030	Phase 2
0.6087	Remote Similarity	NPD1930	Approved
0.6087	Remote Similarity	NPD1929	Approved
0.6087	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6076	Remote Similarity	NPD4097	Suspended
0.6076	Remote Similarity	NPD6353	Approved
0.6074	Remote Similarity	NPD6190	Approved
0.6069	Remote Similarity	NPD2629	Approved
0.6069	Remote Similarity	NPD5494	Approved
0.6065	Remote Similarity	NPD7008	Discontinued
0.6065	Remote Similarity	NPD4625	Phase 3
0.6064	Remote Similarity	NPD7699	Phase 2
0.6064	Remote Similarity	NPD7700	Phase 2
0.6059	Remote Similarity	NPD7096	Clinical (unspecified phase)

Structure

NPC52368 OpenBabel07101718312D 23 26 0 0 1 0 0 0 0 0999 V2000 1.3003 -2.2836 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 6.1516 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 -0.3548 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 2.9360 -2.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -1.8209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -0.8653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4049 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 7 1 6 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 16 14 1 6 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 20 5 1 6 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44604949
ChEMBL	CHEMBL1087937
ZINC

Physicochemical Properties

Molecular Weight:	312.17
ALogP:	1.6417
MLogP:	3.33
XLogP:	4.08
# Rotatable Bonds:	6
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

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