NPASS Natural Product

Natural Product: NPC165612

Natural Product ID:	NPC165612
Common Name:	(+)-(5S,7R)-7-Ethoxy-12-Hydroxy-2-Oxo-20-Norabieta-1(10),8,11,13-Tetraene
IUPAC Name:	(9R,10aS)-9-ethoxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,9,10,10a-tetrahydrophenanthren-3-one
Synonyms:
Molecular Formula:	C21H28O3
Standard InCHIKey:	PBWYWMUNSHLHRZ-UYAOXDASSA-N
Standard InCHI:	InChI=1S/C21H28O3/c1-6-24-20-10-18-16(7-13(22)11-21(18,4)5)15-9-19(23)14(12(2)3)8-17(15)20/h7-9,12,18,20,23H,6,10-11H2,1-5H3/t18-,20-/m1/s1
Canonical SMILES:	CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2c1cc(C(C)C)c(c2)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
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 NPC165612 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	214
0.1-0.2	1015
0.2-0.3	1676
0.3-0.4	3447
0.4-0.5	6772
0.5-0.6	6054
0.6-0.7	6381
0.7-0.8	5031
0.8-0.85	256
0.85-0.9	42
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.912	High Similarity	NPC154696
0.8906	High Similarity	NPC181334
0.8889	High Similarity	NPC259703
0.8889	High Similarity	NPC32322
0.8855	High Similarity	NPC131684
0.8837	High Similarity	NPC124030
0.8837	High Similarity	NPC87985
0.8828	High Similarity	NPC471187
0.8769	High Similarity	NPC71610
0.875	High Similarity	NPC119542
0.875	High Similarity	NPC11250
0.8731	High Similarity	NPC49742
0.8722	High Similarity	NPC476847
0.8705	High Similarity	NPC201297
0.8702	High Similarity	NPC72667
0.8647	High Similarity	NPC253488
0.8626	High Similarity	NPC254492
0.8615	High Similarity	NPC199273
0.8615	High Similarity	NPC75432
0.8605	High Similarity	NPC121168
0.8593	High Similarity	NPC78307
0.8593	High Similarity	NPC59459
0.8582	High Similarity	NPC471851
0.8571	High Similarity	NPC171460
0.8571	High Similarity	NPC308572
0.8571	High Similarity	NPC206028
0.8561	High Similarity	NPC84672
0.8561	High Similarity	NPC176130
0.8561	High Similarity	NPC78364
0.8561	High Similarity	NPC471077
0.8561	High Similarity	NPC69424
0.855	High Similarity	NPC137750
0.854	High Similarity	NPC471670
0.8538	High Similarity	NPC198014
0.8529	High Similarity	NPC213122
0.8529	High Similarity	NPC27394
0.8527	High Similarity	NPC253627
0.8527	High Similarity	NPC249340
0.8527	High Similarity	NPC162935
0.8516	High Similarity	NPC478121
0.8511	High Similarity	NPC100242
0.8504	High Similarity	NPC154030
0.8504	High Similarity	NPC471671
0.8496	Intermediate Similarity	NPC3009
0.8462	Intermediate Similarity	NPC176208
0.8456	Intermediate Similarity	NPC477139
0.8451	Intermediate Similarity	NPC477913
0.8451	Intermediate Similarity	NPC260152
0.845	Intermediate Similarity	NPC241001
0.8444	Intermediate Similarity	NPC239134
0.8438	Intermediate Similarity	NPC469644
0.8433	Intermediate Similarity	NPC276238
0.8425	Intermediate Similarity	NPC172219
0.8425	Intermediate Similarity	NPC477136
0.8425	Intermediate Similarity	NPC304510
0.8421	Intermediate Similarity	NPC186889
0.8403	Intermediate Similarity	NPC5568
0.8394	Intermediate Similarity	NPC194970
0.8394	Intermediate Similarity	NPC202225
0.8392	Intermediate Similarity	NPC84786
0.8382	Intermediate Similarity	NPC312560
0.8382	Intermediate Similarity	NPC321086
0.8372	Intermediate Similarity	NPC135467
0.8372	Intermediate Similarity	NPC260832
0.837	Intermediate Similarity	NPC108129
0.837	Intermediate Similarity	NPC99795
0.8369	Intermediate Similarity	NPC2681
0.8369	Intermediate Similarity	NPC272907
0.8358	Intermediate Similarity	NPC96024
0.8346	Intermediate Similarity	NPC38893
0.8346	Intermediate Similarity	NPC477137
0.8346	Intermediate Similarity	NPC308311
0.8345	Intermediate Similarity	NPC290695
0.8345	Intermediate Similarity	NPC106524
0.8345	Intermediate Similarity	NPC290601
0.8345	Intermediate Similarity	NPC475957
0.8333	Intermediate Similarity	NPC470570
0.8333	Intermediate Similarity	NPC191899
0.8333	Intermediate Similarity	NPC477874
0.8333	Intermediate Similarity	NPC173569
0.8333	Intermediate Similarity	NPC246229
0.8333	Intermediate Similarity	NPC474991
0.8321	Intermediate Similarity	NPC282577
0.8321	Intermediate Similarity	NPC310662
0.8321	Intermediate Similarity	NPC152946
0.8309	Intermediate Similarity	NPC78575
0.8309	Intermediate Similarity	NPC164295
0.8298	Intermediate Similarity	NPC3218
0.8298	Intermediate Similarity	NPC168471
0.8298	Intermediate Similarity	NPC172311
0.8296	Intermediate Similarity	NPC303910
0.8288	Intermediate Similarity	NPC247219
0.8276	Intermediate Similarity	NPC52161
0.8276	Intermediate Similarity	NPC162751
0.8276	Intermediate Similarity	NPC127046
0.8273	Intermediate Similarity	NPC249817
0.8271	Intermediate Similarity	NPC4286
0.8271	Intermediate Similarity	NPC137416
0.8271	Intermediate Similarity	NPC76119
0.8268	Intermediate Similarity	NPC35797
0.8268	Intermediate Similarity	NPC192948
0.8264	Intermediate Similarity	NPC34482
0.8264	Intermediate Similarity	NPC258856
0.8258	Intermediate Similarity	NPC273683
0.8252	Intermediate Similarity	NPC476473
0.8252	Intermediate Similarity	NPC3732
0.8252	Intermediate Similarity	NPC471731
0.8252	Intermediate Similarity	NPC159721
0.8252	Intermediate Similarity	NPC478164
0.8248	Intermediate Similarity	NPC477407
0.8248	Intermediate Similarity	NPC59239
0.8243	Intermediate Similarity	NPC87708
0.8235	Intermediate Similarity	NPC196193
0.8235	Intermediate Similarity	NPC470725
0.8231	Intermediate Similarity	NPC190501
0.8231	Intermediate Similarity	NPC318552
0.8231	Intermediate Similarity	NPC477914
0.8227	Intermediate Similarity	NPC295339
0.8222	Intermediate Similarity	NPC223912
0.8217	Intermediate Similarity	NPC469609
0.8214	Intermediate Similarity	NPC22676
0.8214	Intermediate Similarity	NPC470722
0.8214	Intermediate Similarity	NPC216940
0.8214	Intermediate Similarity	NPC470721
0.8214	Intermediate Similarity	NPC471152
0.8214	Intermediate Similarity	NPC156888
0.8214	Intermediate Similarity	NPC6100
0.8214	Intermediate Similarity	NPC475482
0.8214	Intermediate Similarity	NPC53001
0.8214	Intermediate Similarity	NPC198621
0.8209	Intermediate Similarity	NPC100414
0.8209	Intermediate Similarity	NPC321822
0.8209	Intermediate Similarity	NPC325294
0.8209	Intermediate Similarity	NPC43000
0.8203	Intermediate Similarity	NPC219112
0.8194	Intermediate Similarity	NPC48762
0.8194	Intermediate Similarity	NPC471451
0.8194	Intermediate Similarity	NPC151607
0.8194	Intermediate Similarity	NPC42540
0.8188	Intermediate Similarity	NPC138472
0.8188	Intermediate Similarity	NPC314048
0.8188	Intermediate Similarity	NPC185777
0.8182	Intermediate Similarity	NPC248068
0.8182	Intermediate Similarity	NPC478058
0.8182	Intermediate Similarity	NPC471733
0.8182	Intermediate Similarity	NPC474300
0.8176	Intermediate Similarity	NPC72958
0.8176	Intermediate Similarity	NPC232645
0.8175	Intermediate Similarity	NPC41847
0.8175	Intermediate Similarity	NPC250323
0.8175	Intermediate Similarity	NPC191395
0.8175	Intermediate Similarity	NPC312341
0.8169	Intermediate Similarity	NPC241349
0.8169	Intermediate Similarity	NPC471853
0.8169	Intermediate Similarity	NPC220496
0.8169	Intermediate Similarity	NPC147542
0.8169	Intermediate Similarity	NPC32749
0.8169	Intermediate Similarity	NPC42262
0.8169	Intermediate Similarity	NPC37992
0.8169	Intermediate Similarity	NPC327916
0.8162	Intermediate Similarity	NPC117899
0.8156	Intermediate Similarity	NPC87723
0.8156	Intermediate Similarity	NPC230811
0.8156	Intermediate Similarity	NPC61590
0.8154	Intermediate Similarity	NPC42657
0.8151	Intermediate Similarity	NPC477483
0.8151	Intermediate Similarity	NPC325032
0.8151	Intermediate Similarity	NPC478163
0.8148	Intermediate Similarity	NPC262936
0.8148	Intermediate Similarity	NPC30491
0.8148	Intermediate Similarity	NPC108164
0.8146	Intermediate Similarity	NPC272196
0.8143	Intermediate Similarity	NPC475549
0.8143	Intermediate Similarity	NPC291454
0.8138	Intermediate Similarity	NPC75295
0.8138	Intermediate Similarity	NPC478160
0.8138	Intermediate Similarity	NPC474630
0.8134	Intermediate Similarity	NPC470726
0.8134	Intermediate Similarity	NPC123506
0.8129	Intermediate Similarity	NPC12070
0.8125	Intermediate Similarity	NPC147179
0.8116	Intermediate Similarity	NPC183103
0.8116	Intermediate Similarity	NPC476389
0.8112	Intermediate Similarity	NPC472603
0.8108	Intermediate Similarity	NPC470568
0.8108	Intermediate Similarity	NPC140133
0.8102	Intermediate Similarity	NPC315769
0.8099	Intermediate Similarity	NPC299405
0.8099	Intermediate Similarity	NPC216312
0.8099	Intermediate Similarity	NPC476477
0.8099	Intermediate Similarity	NPC111422
0.8099	Intermediate Similarity	NPC29771
0.8099	Intermediate Similarity	NPC1268
0.8099	Intermediate Similarity	NPC306835
0.8099	Intermediate Similarity	NPC471602
0.8099	Intermediate Similarity	NPC256463
0.8095	Intermediate Similarity	NPC176279
0.8095	Intermediate Similarity	NPC260323
0.8092	Intermediate Similarity	NPC282255
0.8092	Intermediate Similarity	NPC3239

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC165612 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	898
0.2-0.3	1246
0.3-0.4	2294
0.4-0.5	2218
0.5-0.6	1389
0.6-0.7	727
0.7-0.8	150
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8372	Intermediate Similarity	NPD2932	Approved
0.8231	Intermediate Similarity	NPD3019	Approved
0.8085	Intermediate Similarity	NPD6100	Approved
0.8085	Intermediate Similarity	NPD6099	Approved
0.8043	Intermediate Similarity	NPD6663	Approved
0.8015	Intermediate Similarity	NPD5736	Approved
0.7986	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD8166	Discontinued
0.7879	Intermediate Similarity	NPD1651	Approved
0.7862	Intermediate Similarity	NPD7003	Approved
0.7836	Intermediate Similarity	NPD1201	Approved
0.782	Intermediate Similarity	NPD4626	Approved
0.7794	Intermediate Similarity	NPD1283	Approved
0.7744	Intermediate Similarity	NPD5691	Approved
0.7714	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7681	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD3091	Approved
0.7643	Intermediate Similarity	NPD6959	Discontinued
0.7639	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD3026	Approved
0.763	Intermediate Similarity	NPD3023	Approved
0.7619	Intermediate Similarity	NPD4628	Phase 3
0.7612	Intermediate Similarity	NPD3024	Approved
0.7612	Intermediate Similarity	NPD3025	Approved
0.7609	Intermediate Similarity	NPD1470	Approved
0.76	Intermediate Similarity	NPD6273	Approved
0.7589	Intermediate Similarity	NPD3764	Approved
0.7574	Intermediate Similarity	NPD1281	Approved
0.7574	Intermediate Similarity	NPD3092	Approved
0.7551	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD6696	Suspended
0.7535	Intermediate Similarity	NPD8032	Phase 2
0.7533	Intermediate Similarity	NPD2534	Approved
0.7533	Intermediate Similarity	NPD2533	Approved
0.7533	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD2532	Approved
0.7533	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD3750	Approved
0.75	Intermediate Similarity	NPD2861	Phase 2
0.7484	Intermediate Similarity	NPD7819	Suspended
0.7484	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4140	Approved
0.7483	Intermediate Similarity	NPD2979	Phase 3
0.7483	Intermediate Similarity	NPD4060	Phase 1
0.7481	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD7390	Discontinued
0.7466	Intermediate Similarity	NPD5405	Approved
0.7466	Intermediate Similarity	NPD5406	Approved
0.7466	Intermediate Similarity	NPD5404	Approved
0.7466	Intermediate Similarity	NPD5408	Approved
0.7464	Intermediate Similarity	NPD4749	Approved
0.7464	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD7458	Discontinued
0.7451	Intermediate Similarity	NPD3226	Approved
0.7436	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD1778	Approved
0.7417	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD2346	Discontinued
0.7407	Intermediate Similarity	NPD9545	Approved
0.7397	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD3972	Approved
0.7385	Intermediate Similarity	NPD4750	Phase 3
0.7379	Intermediate Similarity	NPD1607	Approved
0.7379	Intermediate Similarity	NPD4097	Suspended
0.7361	Intermediate Similarity	NPD3620	Phase 2
0.7361	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD3094	Phase 2
0.7357	Intermediate Similarity	NPD2797	Approved
0.7348	Intermediate Similarity	NPD7635	Approved
0.7347	Intermediate Similarity	NPD2935	Discontinued
0.7347	Intermediate Similarity	NPD2438	Suspended
0.7346	Intermediate Similarity	NPD7473	Discontinued
0.7343	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD5327	Phase 3
0.7315	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD5735	Approved
0.7308	Intermediate Similarity	NPD37	Approved
0.7299	Intermediate Similarity	NPD3095	Discontinued
0.7297	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD6234	Discontinued
0.729	Intermediate Similarity	NPD4380	Phase 2
0.7279	Intermediate Similarity	NPD2799	Discontinued
0.7279	Intermediate Similarity	NPD1510	Phase 2
0.7278	Intermediate Similarity	NPD4967	Phase 2
0.7278	Intermediate Similarity	NPD4965	Approved
0.7278	Intermediate Similarity	NPD4966	Approved
0.7273	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7008	Discontinued
0.7267	Intermediate Similarity	NPD6232	Discontinued
0.7266	Intermediate Similarity	NPD1608	Approved
0.726	Intermediate Similarity	NPD6651	Approved
0.7259	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD5844	Phase 1
0.7248	Intermediate Similarity	NPD1549	Phase 2
0.7241	Intermediate Similarity	NPD1240	Approved
0.7231	Intermediate Similarity	NPD2342	Discontinued
0.723	Intermediate Similarity	NPD2531	Phase 2
0.723	Intermediate Similarity	NPD4477	Approved
0.723	Intermediate Similarity	NPD4476	Approved
0.723	Intermediate Similarity	NPD2796	Approved
0.7222	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD3268	Approved
0.7219	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD8127	Discontinued
0.7203	Intermediate Similarity	NPD4908	Phase 1
0.72	Intermediate Similarity	NPD2800	Approved
0.7197	Intermediate Similarity	NPD1934	Approved
0.7194	Intermediate Similarity	NPD1610	Phase 2
0.7192	Intermediate Similarity	NPD6355	Discontinued
0.719	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD4624	Approved
0.7183	Intermediate Similarity	NPD2798	Approved
0.7179	Intermediate Similarity	NPD7028	Phase 2
0.7174	Intermediate Similarity	NPD4059	Approved
0.7164	Intermediate Similarity	NPD1241	Discontinued
0.7163	Intermediate Similarity	NPD8651	Approved
0.7163	Intermediate Similarity	NPD1876	Approved
0.7162	Intermediate Similarity	NPD3748	Approved
0.7152	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4110	Phase 3
0.7143	Intermediate Similarity	NPD6353	Approved
0.7135	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7075	Discontinued
0.712	Intermediate Similarity	NPD1809	Phase 2
0.7118	Intermediate Similarity	NPD8150	Discontinued
0.7111	Intermediate Similarity	NPD5951	Approved
0.7103	Intermediate Similarity	NPD6798	Discontinued
0.7103	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD3020	Approved
0.7078	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6599	Discontinued
0.7067	Intermediate Similarity	NPD5762	Approved
0.7067	Intermediate Similarity	NPD6004	Phase 3
0.7067	Intermediate Similarity	NPD5763	Approved
0.7067	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6002	Phase 3
0.7067	Intermediate Similarity	NPD6005	Phase 3
0.7063	Intermediate Similarity	NPD7768	Phase 2
0.7063	Intermediate Similarity	NPD288	Approved
0.7059	Intermediate Similarity	NPD3300	Phase 2
0.705	Intermediate Similarity	NPD17	Approved
0.7044	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD8312	Approved
0.7041	Intermediate Similarity	NPD8313	Approved
0.7029	Intermediate Similarity	NPD7741	Discontinued
0.7025	Intermediate Similarity	NPD7411	Suspended
0.7024	Intermediate Similarity	NPD6559	Discontinued
0.7013	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD7340	Approved
0.6993	Remote Similarity	NPD6190	Approved
0.6988	Remote Similarity	NPD7177	Discontinued
0.6988	Remote Similarity	NPD7228	Approved
0.6985	Remote Similarity	NPD2629	Approved
0.6984	Remote Similarity	NPD844	Approved
0.6978	Remote Similarity	NPD5585	Approved
0.6974	Remote Similarity	NPD6674	Discontinued
0.6972	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD5124	Phase 1
0.6959	Remote Similarity	NPD230	Phase 1
0.6959	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD2344	Approved
0.6951	Remote Similarity	NPD7229	Phase 3
0.6951	Remote Similarity	NPD5711	Approved
0.6951	Remote Similarity	NPD5710	Approved
0.695	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD7236	Approved
0.6937	Remote Similarity	NPD2801	Approved
0.6933	Remote Similarity	NPD5494	Approved
0.6933	Remote Similarity	NPD7033	Discontinued
0.6929	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7095	Approved
0.6918	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD1398	Phase 1
0.6906	Remote Similarity	NPD1548	Phase 1
0.6905	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD1511	Approved
0.6899	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD4208	Discontinued
0.6889	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD1551	Phase 2
0.6884	Remote Similarity	NPD9493	Approved
0.6879	Remote Similarity	NPD7427	Discontinued
0.6879	Remote Similarity	NPD3496	Discontinued
0.6875	Remote Similarity	NPD1164	Approved
0.6875	Remote Similarity	NPD3266	Approved
0.6875	Remote Similarity	NPD6801	Discontinued
0.6875	Remote Similarity	NPD3267	Approved
0.6871	Remote Similarity	NPD2313	Discontinued
0.6867	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6167	Clinical (unspecified phase)

Structure

CID165612 OpenBabel06191715532D 24 26 0 0 1 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 3.4641 -2.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 4.3301 -1.5000 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 1.7321 -0.0000 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 0.8660 -0.5000 0.0000 C 0 0 2 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 1.7321 -2.0000 0.0000 C 0 0 2 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 1 6 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 13 22 2 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 10 1 1 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900673
ChEMBL	CHEMBL1651077
ZINC

Physicochemical Properties

Molecular Weight:	328.20
ALogP:	1.2362
MLogP:	3.44
XLogP:	3.876
# Rotatable Bonds:	9
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	24

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