NPASS Natural Product

Natural Product: NPC100242

Natural Product ID:	NPC100242
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H30O4
Standard InCHIKey:	AVCUMQCXLPRLSN-CBPXPLCBSA-N
Standard InCHI:	InChI=1S/C22H30O4/c1-5-25-20-22-8-6-7-21(4,12-26-20)19(22)11-18(24)15-9-14(13(2)3)17(23)10-16(15)22/h9-10,13,19-20,23H,5-8,11-12H2,1-4H3/t19-,20+,21+,22-/m0/s1
Canonical SMILES:	CCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)c1cc(O)c(cc1C(=O)C3)C(C)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
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stem bark	Lu Mountain, Jiangxi Province, China	2004-AUG	PMID[20961093]
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stems			PMID[20961093]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	20961093
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	20961093
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	20961093
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	20961093
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	20961093

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 NPC100242 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	233
0.1-0.2	1099
0.2-0.3	1844
0.3-0.4	3653
0.4-0.5	7138
0.5-0.6	5913
0.6-0.7	6070
0.7-0.8	4682
0.8-0.85	223
0.85-0.9	34
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8986	High Similarity	NPC49742
0.8841	High Similarity	NPC471851
0.8824	High Similarity	NPC84672
0.8824	High Similarity	NPC69424
0.8824	High Similarity	NPC78364
0.8824	High Similarity	NPC176130
0.8786	High Similarity	NPC202225
0.8784	High Similarity	NPC247219
0.8776	High Similarity	NPC5568
0.875	High Similarity	NPC43000
0.875	High Similarity	NPC477595
0.875	High Similarity	NPC100414
0.8714	High Similarity	NPC78307
0.8714	High Similarity	NPC477139
0.869	High Similarity	NPC308572
0.8686	High Similarity	NPC108164
0.8686	High Similarity	NPC72667
0.8675	High Similarity	NPC209393
0.8675	High Similarity	NPC205172
0.8633	High Similarity	NPC108129
0.8623	High Similarity	NPC3009
0.8618	High Similarity	NPC472835
0.8613	High Similarity	NPC325294
0.8613	High Similarity	NPC254492
0.8613	High Similarity	NPC321822
0.8601	High Similarity	NPC475957
0.8581	High Similarity	NPC470330
0.8562	High Similarity	NPC283480
0.8562	High Similarity	NPC148323
0.8561	High Similarity	NPC276238
0.8561	High Similarity	NPC303910
0.8561	High Similarity	NPC171460
0.8552	High Similarity	NPC471853
0.8511	High Similarity	NPC165612
0.8497	Intermediate Similarity	NPC174599
0.8497	Intermediate Similarity	NPC192219
0.8497	Intermediate Similarity	NPC82190
0.8497	Intermediate Similarity	NPC3449
0.8467	Intermediate Similarity	NPC199273
0.8452	Intermediate Similarity	NPC53139
0.8446	Intermediate Similarity	NPC260152
0.844	Intermediate Similarity	NPC18798
0.8435	Intermediate Similarity	NPC248068
0.8411	Intermediate Similarity	NPC179128
0.8411	Intermediate Similarity	NPC35160
0.8411	Intermediate Similarity	NPC116292
0.8411	Intermediate Similarity	NPC267469
0.8411	Intermediate Similarity	NPC87630
0.8411	Intermediate Similarity	NPC162569
0.8408	Intermediate Similarity	NPC97637
0.8408	Intermediate Similarity	NPC187934
0.8406	Intermediate Similarity	NPC137750
0.8389	Intermediate Similarity	NPC170055
0.8389	Intermediate Similarity	NPC478160
0.8389	Intermediate Similarity	NPC208293
0.8387	Intermediate Similarity	NPC206641
0.8387	Intermediate Similarity	NPC208651
0.838	Intermediate Similarity	NPC321086
0.8377	Intermediate Similarity	NPC474501
0.8367	Intermediate Similarity	NPC2681
0.8367	Intermediate Similarity	NPC272907
0.8357	Intermediate Similarity	NPC229894
0.8357	Intermediate Similarity	NPC96024
0.8345	Intermediate Similarity	NPC119542
0.8345	Intermediate Similarity	NPC477592
0.8333	Intermediate Similarity	NPC477596
0.8322	Intermediate Similarity	NPC111845
0.8322	Intermediate Similarity	NPC218866
0.8322	Intermediate Similarity	NPC84568
0.8322	Intermediate Similarity	NPC48130
0.8322	Intermediate Similarity	NPC300684
0.8322	Intermediate Similarity	NPC59459
0.8321	Intermediate Similarity	NPC282577
0.831	Intermediate Similarity	NPC476847
0.8302	Intermediate Similarity	NPC478022
0.8302	Intermediate Similarity	NPC478020
0.8299	Intermediate Similarity	NPC315578
0.8298	Intermediate Similarity	NPC117899
0.8288	Intermediate Similarity	NPC477593
0.8288	Intermediate Similarity	NPC230811
0.8278	Intermediate Similarity	NPC471734
0.8278	Intermediate Similarity	NPC119767
0.8269	Intermediate Similarity	NPC272196
0.8267	Intermediate Similarity	NPC75295
0.8264	Intermediate Similarity	NPC477594
0.8261	Intermediate Similarity	NPC471187
0.8255	Intermediate Similarity	NPC478164
0.8248	Intermediate Similarity	NPC154696
0.8235	Intermediate Similarity	NPC477914
0.8231	Intermediate Similarity	NPC26924
0.8227	Intermediate Similarity	NPC193203
0.8219	Intermediate Similarity	NPC36868
0.8219	Intermediate Similarity	NPC53001
0.8217	Intermediate Similarity	NPC314795
0.8212	Intermediate Similarity	NPC147250
0.8212	Intermediate Similarity	NPC470570
0.8212	Intermediate Similarity	NPC285122
0.8212	Intermediate Similarity	NPC474991
0.8212	Intermediate Similarity	NPC471735
0.8207	Intermediate Similarity	NPC283088
0.8201	Intermediate Similarity	NPC181334
0.8194	Intermediate Similarity	NPC138472
0.8188	Intermediate Similarity	NPC201297
0.8188	Intermediate Similarity	NPC11250
0.8188	Intermediate Similarity	NPC135524
0.8188	Intermediate Similarity	NPC184935
0.8182	Intermediate Similarity	NPC164295
0.8182	Intermediate Similarity	NPC93015
0.8182	Intermediate Similarity	NPC41847
0.8176	Intermediate Similarity	NPC168471
0.8176	Intermediate Similarity	NPC169452
0.8176	Intermediate Similarity	NPC3218
0.8176	Intermediate Similarity	NPC181560
0.8165	Intermediate Similarity	NPC469840
0.8163	Intermediate Similarity	NPC87723
0.8163	Intermediate Similarity	NPC13715
0.816	Intermediate Similarity	NPC5029
0.816	Intermediate Similarity	NPC76128
0.816	Intermediate Similarity	NPC30432
0.816	Intermediate Similarity	NPC111536
0.816	Intermediate Similarity	NPC271385
0.8158	Intermediate Similarity	NPC477483
0.8158	Intermediate Similarity	NPC472135
0.8158	Intermediate Similarity	NPC325032
0.8153	Intermediate Similarity	NPC158542
0.8151	Intermediate Similarity	NPC471670
0.8151	Intermediate Similarity	NPC191976
0.8148	Intermediate Similarity	NPC470206
0.8148	Intermediate Similarity	NPC470207
0.8146	Intermediate Similarity	NPC34482
0.8146	Intermediate Similarity	NPC84786
0.8146	Intermediate Similarity	NPC258856
0.8143	Intermediate Similarity	NPC123506
0.8143	Intermediate Similarity	NPC87985
0.8138	Intermediate Similarity	NPC213122
0.8138	Intermediate Similarity	NPC12070
0.8137	Intermediate Similarity	NPC469419
0.8133	Intermediate Similarity	NPC472610
0.8133	Intermediate Similarity	NPC159721
0.8129	Intermediate Similarity	NPC257847
0.8121	Intermediate Similarity	NPC204045
0.8121	Intermediate Similarity	NPC305845
0.8121	Intermediate Similarity	NPC475054
0.8117	Intermediate Similarity	NPC205766
0.8117	Intermediate Similarity	NPC315520
0.8116	Intermediate Similarity	NPC249340
0.8116	Intermediate Similarity	NPC162935
0.8113	Intermediate Similarity	NPC477627
0.811	Intermediate Similarity	NPC199357
0.8108	Intermediate Similarity	NPC138099
0.8108	Intermediate Similarity	NPC242994
0.8105	Intermediate Similarity	NPC279442
0.8105	Intermediate Similarity	NPC94781
0.8098	Intermediate Similarity	NPC478021
0.8098	Intermediate Similarity	NPC298778
0.8095	Intermediate Similarity	NPC471905
0.8095	Intermediate Similarity	NPC277559
0.8095	Intermediate Similarity	NPC49911
0.8092	Intermediate Similarity	NPC477208
0.8092	Intermediate Similarity	NPC143685
0.8092	Intermediate Similarity	NPC63918
0.8085	Intermediate Similarity	NPC71610
0.8082	Intermediate Similarity	NPC279463
0.8082	Intermediate Similarity	NPC470210
0.8082	Intermediate Similarity	NPC249272
0.8082	Intermediate Similarity	NPC153088
0.8079	Intermediate Similarity	NPC48762
0.8079	Intermediate Similarity	NPC126707
0.8079	Intermediate Similarity	NPC21599
0.8079	Intermediate Similarity	NPC477913
0.8079	Intermediate Similarity	NPC42540
0.8079	Intermediate Similarity	NPC471305
0.8079	Intermediate Similarity	NPC151607
0.8079	Intermediate Similarity	NPC193703
0.8077	Intermediate Similarity	NPC470408
0.8077	Intermediate Similarity	NPC218870
0.8077	Intermediate Similarity	NPC182921
0.8077	Intermediate Similarity	NPC474824
0.8069	Intermediate Similarity	NPC115458
0.8069	Intermediate Similarity	NPC114183
0.8069	Intermediate Similarity	NPC267205
0.8069	Intermediate Similarity	NPC314048
0.8069	Intermediate Similarity	NPC52407
0.8067	Intermediate Similarity	NPC193555
0.8067	Intermediate Similarity	NPC19631
0.8067	Intermediate Similarity	NPC239136
0.8067	Intermediate Similarity	NPC477209
0.8067	Intermediate Similarity	NPC474961
0.8065	Intermediate Similarity	NPC48671
0.8063	Intermediate Similarity	NPC146837
0.8063	Intermediate Similarity	NPC278329
0.8063	Intermediate Similarity	NPC101116
0.8063	Intermediate Similarity	NPC212099
0.8061	Intermediate Similarity	NPC68381
0.8061	Intermediate Similarity	NPC474345
0.8058	Intermediate Similarity	NPC176208
0.8058	Intermediate Similarity	NPC121168
0.8056	Intermediate Similarity	NPC239134
0.8056	Intermediate Similarity	NPC72669
0.8056	Intermediate Similarity	NPC474517

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC100242 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	903
0.2-0.3	1337
0.3-0.4	2485
0.4-0.5	2302
0.5-0.6	1271
0.6-0.7	475
0.7-0.8	137
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.817	Intermediate Similarity	NPD7458	Discontinued
0.8027	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD5408	Approved
0.7852	Intermediate Similarity	NPD5405	Approved
0.7852	Intermediate Similarity	NPD5406	Approved
0.7852	Intermediate Similarity	NPD5404	Approved
0.7843	Intermediate Similarity	NPD7390	Discontinued
0.7763	Intermediate Similarity	NPD7003	Approved
0.7762	Intermediate Similarity	NPD1470	Approved
0.773	Intermediate Similarity	NPD1201	Approved
0.7714	Intermediate Similarity	NPD3019	Approved
0.7697	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD6959	Discontinued
0.7647	Intermediate Similarity	NPD8166	Discontinued
0.7643	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD7819	Suspended
0.7589	Intermediate Similarity	NPD2932	Approved
0.7588	Intermediate Similarity	NPD8312	Approved
0.7588	Intermediate Similarity	NPD8313	Approved
0.7586	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6663	Approved
0.7551	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD5736	Approved
0.7532	Intermediate Similarity	NPD4628	Phase 3
0.75	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD3764	Approved
0.75	Intermediate Similarity	NPD6100	Approved
0.75	Intermediate Similarity	NPD6099	Approved
0.7485	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3226	Approved
0.7469	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD2533	Approved
0.7452	Intermediate Similarity	NPD2534	Approved
0.7452	Intermediate Similarity	NPD2532	Approved
0.7419	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD6273	Approved
0.7403	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD6535	Approved
0.7401	Intermediate Similarity	NPD6534	Approved
0.7391	Intermediate Similarity	NPD7411	Suspended
0.7381	Intermediate Similarity	NPD7473	Discontinued
0.7371	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6559	Discontinued
0.7338	Intermediate Similarity	NPD2346	Discontinued
0.7329	Intermediate Similarity	NPD4380	Phase 2
0.7324	Intermediate Similarity	NPD9545	Approved
0.7308	Intermediate Similarity	NPD3750	Approved
0.7305	Intermediate Similarity	NPD6232	Discontinued
0.7301	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD6776	Approved
0.7293	Intermediate Similarity	NPD6777	Approved
0.7293	Intermediate Similarity	NPD6781	Approved
0.7293	Intermediate Similarity	NPD6782	Approved
0.7293	Intermediate Similarity	NPD6779	Approved
0.7293	Intermediate Similarity	NPD6778	Approved
0.7293	Intermediate Similarity	NPD6780	Approved
0.7292	Intermediate Similarity	NPD3023	Approved
0.7292	Intermediate Similarity	NPD3026	Approved
0.7286	Intermediate Similarity	NPD5951	Approved
0.7278	Intermediate Similarity	NPD7700	Phase 2
0.7278	Intermediate Similarity	NPD7699	Phase 2
0.7278	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3024	Approved
0.7273	Intermediate Similarity	NPD3025	Approved
0.7257	Intermediate Similarity	NPD8150	Discontinued
0.7251	Intermediate Similarity	NPD7074	Phase 3
0.7247	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD6213	Phase 3
0.7247	Intermediate Similarity	NPD6212	Phase 3
0.7235	Intermediate Similarity	NPD7177	Discontinued
0.7233	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD8319	Approved
0.7228	Intermediate Similarity	NPD8320	Phase 1
0.7219	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD1510	Phase 2
0.72	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD7054	Approved
0.7192	Intermediate Similarity	NPD3972	Approved
0.719	Intermediate Similarity	NPD1607	Approved
0.7179	Intermediate Similarity	NPD1549	Phase 2
0.7174	Intermediate Similarity	NPD7435	Discontinued
0.7174	Intermediate Similarity	NPD7696	Phase 3
0.7174	Intermediate Similarity	NPD7697	Approved
0.7174	Intermediate Similarity	NPD7698	Approved
0.7169	Intermediate Similarity	NPD7075	Discontinued
0.7161	Intermediate Similarity	NPD2935	Discontinued
0.7151	Intermediate Similarity	NPD7472	Approved
0.7135	Intermediate Similarity	NPD3818	Discontinued
0.7135	Intermediate Similarity	NPD7228	Approved
0.7135	Intermediate Similarity	NPD7871	Phase 2
0.7135	Intermediate Similarity	NPD7870	Phase 2
0.7134	Intermediate Similarity	NPD6674	Discontinued
0.7134	Intermediate Similarity	NPD37	Approved
0.7126	Intermediate Similarity	NPD6234	Discontinued
0.7117	Intermediate Similarity	NPD6599	Discontinued
0.7115	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD7266	Discontinued
0.7115	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD2798	Approved
0.711	Intermediate Similarity	NPD6797	Phase 2
0.7108	Intermediate Similarity	NPD4965	Approved
0.7108	Intermediate Similarity	NPD4966	Approved
0.7108	Intermediate Similarity	NPD7768	Phase 2
0.7108	Intermediate Similarity	NPD4967	Phase 2
0.7107	Intermediate Similarity	NPD3300	Phase 2
0.7103	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD2799	Discontinued
0.7097	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD1283	Approved
0.7091	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7008	Discontinued
0.7083	Intermediate Similarity	NPD3091	Approved
0.7074	Intermediate Similarity	NPD8151	Discontinued
0.7069	Intermediate Similarity	NPD7251	Discontinued
0.7066	Intermediate Similarity	NPD3749	Approved
0.7063	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1240	Approved
0.7059	Intermediate Similarity	NPD943	Approved
0.7037	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7799	Discontinued
0.703	Intermediate Similarity	NPD1934	Approved
0.7029	Intermediate Similarity	NPD7808	Phase 3
0.7027	Intermediate Similarity	NPD6823	Phase 2
0.7021	Intermediate Similarity	NPD7701	Phase 2
0.7013	Intermediate Similarity	NPD230	Phase 1
0.7012	Intermediate Similarity	NPD7028	Phase 2
0.7007	Intermediate Similarity	NPD3092	Approved
0.7005	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7236	Approved
0.7	Intermediate Similarity	NPD5710	Approved
0.7	Intermediate Similarity	NPD7801	Approved
0.7	Intermediate Similarity	NPD5711	Approved
0.6988	Remote Similarity	NPD8455	Phase 2
0.6987	Remote Similarity	NPD3748	Approved
0.6986	Remote Similarity	NPD4626	Approved
0.6982	Remote Similarity	NPD5494	Approved
0.6971	Remote Similarity	NPD7685	Pre-registration
0.6968	Remote Similarity	NPD6651	Approved
0.6948	Remote Similarity	NPD2979	Phase 3
0.6947	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD7874	Approved
0.6943	Remote Similarity	NPD2796	Approved
0.6941	Remote Similarity	NPD7199	Phase 2
0.6933	Remote Similarity	NPD1164	Approved
0.6933	Remote Similarity	NPD3094	Phase 2
0.6932	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD6166	Phase 2
0.6919	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD5691	Approved
0.6918	Remote Similarity	NPD2800	Approved
0.6918	Remote Similarity	NPD1651	Approved
0.6906	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD1281	Approved
0.689	Remote Similarity	NPD7239	Suspended
0.6886	Remote Similarity	NPD1465	Phase 2
0.6883	Remote Similarity	NPD8032	Phase 2
0.6879	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3095	Discontinued
0.686	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD1608	Approved
0.6842	Remote Similarity	NPD8127	Discontinued
0.6839	Remote Similarity	NPD4060	Phase 1
0.6839	Remote Similarity	NPD3751	Discontinued
0.6832	Remote Similarity	NPD6190	Approved
0.6826	Remote Similarity	NPD6801	Discontinued
0.6823	Remote Similarity	NPD7783	Phase 2
0.6823	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD3882	Suspended
0.6797	Remote Similarity	NPD4908	Phase 1
0.6792	Remote Similarity	NPD2344	Approved
0.6786	Remote Similarity	NPD2801	Approved
0.6786	Remote Similarity	NPD2342	Discontinued
0.6783	Remote Similarity	NPD7635	Approved
0.678	Remote Similarity	NPD7240	Approved
0.6776	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD1778	Approved
0.6757	Remote Similarity	NPD4059	Approved
0.6755	Remote Similarity	NPD1876	Approved
0.6753	Remote Similarity	NPD4625	Phase 3
0.6748	Remote Similarity	NPD1511	Approved
0.6748	Remote Similarity	NPD6799	Approved
0.6746	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD4140	Approved
0.673	Remote Similarity	NPD1551	Phase 2
0.673	Remote Similarity	NPD2531	Phase 2
0.673	Remote Similarity	NPD2438	Suspended

Structure

CID100242 OpenBabel06191715442D 26 29 0 0 1 0 0 0 0 0999 V2000 3.9425 -1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -2.2149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8106 -0.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4685 -1.7465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3421 -1.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9635 1.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.2265 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 5 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 21 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 1 0 0 0 19 22 1 0 0 0 0 20 22 1 1 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 4 1 1 0 0 0 22 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900596
ChEMBL	CHEMBL1651023
ZINC

Physicochemical Properties

Molecular Weight:	358.21
ALogP:	-0.3198
MLogP:	3.44
XLogP:	3.978
# Rotatable Bonds:	8
Polar Surface Area:	55.76
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

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