NPASS Natural Product

Natural Product: NPC27394

Natural Product ID:	NPC27394
Common Name:	Triptobenzene H
IUPAC Name:	(4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
Synonyms:
Molecular Formula:	C21H28O4
Standard InCHIKey:	NZQIHCWNAMEWEW-KKSFZXQISA-N
Standard InCHI:	InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1
Canonical SMILES:	COc1c2CC[C@@H]3[C@](c2c(cc1C(C)C)O)(C)CCC(=C3C)C(=O)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
NPO13661	Tripterygium wilfordii	Species	Celastraceae	Eukaryota				PMID[11561442]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	27133593
NPT1872	Cell Line	Bcap37	Homo sapiens	IC50	>	100000	nM	27133593
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	100000	nM	27133593
NPT75	Cell Line	U251	Homo sapiens	IC50	>	100000	nM	27133593
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	100000	nM	27133593
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	27133593

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 NPC27394 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	215
0.1-0.2	1100
0.2-0.3	1756
0.3-0.4	3891
0.4-0.5	7627
0.5-0.6	4643
0.6-0.7	7558
0.7-0.8	3919
0.8-0.85	159
0.85-0.9	19
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9457	High Similarity	NPC258073
0.9302	High Similarity	NPC206028
0.8864	High Similarity	NPC131684
0.8806	High Similarity	NPC251549
0.8676	High Similarity	NPC213122
0.8647	High Similarity	NPC81261
0.8633	High Similarity	NPC79372
0.8626	High Similarity	NPC75432
0.8615	High Similarity	NPC121168
0.8615	High Similarity	NPC49441
0.8592	High Similarity	NPC260152
0.8561	High Similarity	NPC265335
0.8551	High Similarity	NPC471670
0.8538	High Similarity	NPC154696
0.8538	High Similarity	NPC249340
0.8538	High Similarity	NPC162935
0.8529	High Similarity	NPC312560
0.8529	High Similarity	NPC165612
0.8527	High Similarity	NPC478121
0.8521	High Similarity	NPC474599
0.8507	High Similarity	NPC176590
0.8489	Intermediate Similarity	NPC98804
0.8478	Intermediate Similarity	NPC281513
0.8478	Intermediate Similarity	NPC22222
0.8472	Intermediate Similarity	NPC211565
0.8472	Intermediate Similarity	NPC60389
0.8462	Intermediate Similarity	NPC241001
0.8456	Intermediate Similarity	NPC239134
0.8451	Intermediate Similarity	NPC201297
0.8433	Intermediate Similarity	NPC319422
0.8433	Intermediate Similarity	NPC477214
0.8433	Intermediate Similarity	NPC477211
0.8433	Intermediate Similarity	NPC477212
0.8421	Intermediate Similarity	NPC320847
0.8417	Intermediate Similarity	NPC194847
0.8417	Intermediate Similarity	NPC115861
0.8417	Intermediate Similarity	NPC21797
0.8417	Intermediate Similarity	NPC472308
0.8409	Intermediate Similarity	NPC275145
0.84	Intermediate Similarity	NPC67197
0.8382	Intermediate Similarity	NPC470725
0.838	Intermediate Similarity	NPC124365
0.8369	Intermediate Similarity	NPC476191
0.8357	Intermediate Similarity	NPC471542
0.8346	Intermediate Similarity	NPC474237
0.8346	Intermediate Similarity	NPC111088
0.8345	Intermediate Similarity	NPC58752
0.8333	Intermediate Similarity	NPC89664
0.8333	Intermediate Similarity	NPC473464
0.8333	Intermediate Similarity	NPC274085
0.8333	Intermediate Similarity	NPC476332
0.8321	Intermediate Similarity	NPC259703
0.8321	Intermediate Similarity	NPC129176
0.8321	Intermediate Similarity	NPC164295
0.8321	Intermediate Similarity	NPC32322
0.8298	Intermediate Similarity	NPC475104
0.8296	Intermediate Similarity	NPC142087
0.8296	Intermediate Similarity	NPC95034
0.8288	Intermediate Similarity	NPC470757
0.8286	Intermediate Similarity	NPC474610
0.8284	Intermediate Similarity	NPC477213
0.8271	Intermediate Similarity	NPC471187
0.8267	Intermediate Similarity	NPC3898
0.8248	Intermediate Similarity	NPC475102
0.8248	Intermediate Similarity	NPC253488
0.8248	Intermediate Similarity	NPC249425
0.8239	Intermediate Similarity	NPC76312
0.8227	Intermediate Similarity	NPC156888
0.8227	Intermediate Similarity	NPC6100
0.8227	Intermediate Similarity	NPC470722
0.8227	Intermediate Similarity	NPC470721
0.8214	Intermediate Similarity	NPC281169
0.8214	Intermediate Similarity	NPC22644
0.8214	Intermediate Similarity	NPC291119
0.8207	Intermediate Similarity	NPC471305
0.8207	Intermediate Similarity	NPC471600
0.8201	Intermediate Similarity	NPC59459
0.82	Intermediate Similarity	NPC477691
0.8195	Intermediate Similarity	NPC11250
0.8195	Intermediate Similarity	NPC152946
0.8194	Intermediate Similarity	NPC329493
0.8189	Intermediate Similarity	NPC98372
0.8188	Intermediate Similarity	NPC124842
0.8182	Intermediate Similarity	NPC164852
0.8168	Intermediate Similarity	NPC42657
0.8162	Intermediate Similarity	NPC471530
0.8162	Intermediate Similarity	NPC72667
0.8162	Intermediate Similarity	NPC156298
0.8156	Intermediate Similarity	NPC475549
0.8151	Intermediate Similarity	NPC258856
0.8148	Intermediate Similarity	NPC4286
0.8148	Intermediate Similarity	NPC76119
0.8148	Intermediate Similarity	NPC137416
0.8143	Intermediate Similarity	NPC194970
0.8138	Intermediate Similarity	NPC476473
0.8138	Intermediate Similarity	NPC163948
0.8138	Intermediate Similarity	NPC316691
0.8133	Intermediate Similarity	NPC175978
0.8133	Intermediate Similarity	NPC477690
0.8129	Intermediate Similarity	NPC317601
0.8129	Intermediate Similarity	NPC183103
0.8129	Intermediate Similarity	NPC329427
0.8129	Intermediate Similarity	NPC85595
0.812	Intermediate Similarity	NPC48623
0.812	Intermediate Similarity	NPC168707
0.8116	Intermediate Similarity	NPC196621
0.8112	Intermediate Similarity	NPC470407
0.8112	Intermediate Similarity	NPC1268
0.8102	Intermediate Similarity	NPC201419
0.8099	Intermediate Similarity	NPC290601
0.8095	Intermediate Similarity	NPC163846
0.8095	Intermediate Similarity	NPC472937
0.8095	Intermediate Similarity	NPC472938
0.8095	Intermediate Similarity	NPC225173
0.8095	Intermediate Similarity	NPC472936
0.8095	Intermediate Similarity	NPC300540
0.8092	Intermediate Similarity	NPC474360
0.8088	Intermediate Similarity	NPC254492
0.8088	Intermediate Similarity	NPC474737
0.8088	Intermediate Similarity	NPC71610
0.8085	Intermediate Similarity	NPC51087
0.8085	Intermediate Similarity	NPC161856
0.8085	Intermediate Similarity	NPC279463
0.8085	Intermediate Similarity	NPC173569
0.8085	Intermediate Similarity	NPC477874
0.8082	Intermediate Similarity	NPC196941
0.8082	Intermediate Similarity	NPC309169
0.8082	Intermediate Similarity	NPC169942
0.8079	Intermediate Similarity	NPC62051
0.8077	Intermediate Similarity	NPC312105
0.8074	Intermediate Similarity	NPC199273
0.8074	Intermediate Similarity	NPC181334
0.8074	Intermediate Similarity	NPC248557
0.8074	Intermediate Similarity	NPC61685
0.8071	Intermediate Similarity	NPC472591
0.8071	Intermediate Similarity	NPC49742
0.8071	Intermediate Similarity	NPC476282
0.8069	Intermediate Similarity	NPC474300
0.8062	Intermediate Similarity	NPC114918
0.806	Intermediate Similarity	NPC302211
0.8058	Intermediate Similarity	NPC474143
0.8058	Intermediate Similarity	NPC471851
0.8058	Intermediate Similarity	NPC474246
0.8056	Intermediate Similarity	NPC168471
0.8056	Intermediate Similarity	NPC241349
0.8056	Intermediate Similarity	NPC42262
0.8056	Intermediate Similarity	NPC37992
0.8056	Intermediate Similarity	NPC220496
0.8056	Intermediate Similarity	NPC147542
0.8056	Intermediate Similarity	NPC32749
0.8056	Intermediate Similarity	NPC327916
0.8045	Intermediate Similarity	NPC277798
0.8045	Intermediate Similarity	NPC45663
0.8045	Intermediate Similarity	NPC100108
0.8043	Intermediate Similarity	NPC171460
0.8041	Intermediate Similarity	NPC478163
0.8041	Intermediate Similarity	NPC52692
0.8041	Intermediate Similarity	NPC125801
0.8041	Intermediate Similarity	NPC142863
0.8039	Intermediate Similarity	NPC158542
0.8029	Intermediate Similarity	NPC176130
0.8029	Intermediate Similarity	NPC84672
0.8029	Intermediate Similarity	NPC69424
0.8029	Intermediate Similarity	NPC78364
0.8028	Intermediate Similarity	NPC249817
0.8027	Intermediate Similarity	NPC75295
0.8015	Intermediate Similarity	NPC137750
0.8014	Intermediate Similarity	NPC274876
0.8014	Intermediate Similarity	NPC202225
0.8013	Intermediate Similarity	NPC44606
0.8	Intermediate Similarity	NPC283169
0.8	Intermediate Similarity	NPC150928
0.8	Intermediate Similarity	NPC475454
0.8	Intermediate Similarity	NPC475311
0.8	Intermediate Similarity	NPC140133
0.8	Intermediate Similarity	NPC248786
0.8	Intermediate Similarity	NPC473680
0.8	Intermediate Similarity	NPC473579
0.8	Intermediate Similarity	NPC118033
0.8	Intermediate Similarity	NPC470160
0.7987	Intermediate Similarity	NPC218818
0.7987	Intermediate Similarity	NPC4950
0.7987	Intermediate Similarity	NPC55327
0.7987	Intermediate Similarity	NPC239118
0.7986	Intermediate Similarity	NPC476477
0.7986	Intermediate Similarity	NPC471602
0.7986	Intermediate Similarity	NPC108129
0.7986	Intermediate Similarity	NPC256463
0.7986	Intermediate Similarity	NPC111422
0.7986	Intermediate Similarity	NPC216312
0.7986	Intermediate Similarity	NPC29771
0.7986	Intermediate Similarity	NPC306835
0.7986	Intermediate Similarity	NPC299405
0.7985	Intermediate Similarity	NPC253627
0.7974	Intermediate Similarity	NPC4547
0.7974	Intermediate Similarity	NPC469507
0.7972	Intermediate Similarity	NPC22676
0.7972	Intermediate Similarity	NPC475482
0.7972	Intermediate Similarity	NPC198621
0.7972	Intermediate Similarity	NPC471152

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC27394 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	230
0.1-0.2	915
0.2-0.3	1261
0.3-0.4	2219
0.4-0.5	2247
0.5-0.6	1406
0.6-0.7	700
0.7-0.8	173
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8385	Intermediate Similarity	NPD4626	Approved
0.838	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.838	Intermediate Similarity	NPD7003	Approved
0.8357	Intermediate Similarity	NPD2935	Discontinued
0.8346	Intermediate Similarity	NPD1283	Approved
0.8169	Intermediate Similarity	NPD2346	Discontinued
0.812	Intermediate Similarity	NPD1281	Approved
0.803	Intermediate Similarity	NPD5691	Approved
0.8015	Intermediate Similarity	NPD2797	Approved
0.8	Intermediate Similarity	NPD2979	Phase 3
0.7985	Intermediate Similarity	NPD1611	Approved
0.7933	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD3496	Discontinued
0.7895	Intermediate Similarity	NPD1651	Approved
0.7872	Intermediate Similarity	NPD4060	Phase 1
0.7857	Intermediate Similarity	NPD3268	Approved
0.7847	Intermediate Similarity	NPD6099	Approved
0.7847	Intermediate Similarity	NPD6100	Approved
0.7836	Intermediate Similarity	NPD2932	Approved
0.7815	Intermediate Similarity	NPD7458	Discontinued
0.7815	Intermediate Similarity	NPD3226	Approved
0.781	Intermediate Similarity	NPD6696	Suspended
0.7801	Intermediate Similarity	NPD8032	Phase 2
0.7755	Intermediate Similarity	NPD8166	Discontinued
0.7737	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD6273	Approved
0.773	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7704	Intermediate Similarity	NPD1778	Approved
0.7704	Intermediate Similarity	NPD3019	Approved
0.7676	Intermediate Similarity	NPD6663	Approved
0.7669	Intermediate Similarity	NPD7340	Approved
0.7667	Intermediate Similarity	NPD2533	Approved
0.7667	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD2534	Approved
0.7667	Intermediate Similarity	NPD2532	Approved
0.7655	Intermediate Similarity	NPD2799	Discontinued
0.7643	Intermediate Similarity	NPD5736	Approved
0.7634	Intermediate Similarity	NPD7635	Approved
0.763	Intermediate Similarity	NPD5585	Approved
0.7622	Intermediate Similarity	NPD4140	Approved
0.7619	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7612	Intermediate Similarity	NPD7644	Approved
0.761	Intermediate Similarity	NPD6232	Discontinued
0.7606	Intermediate Similarity	NPD2313	Discontinued
0.7606	Intermediate Similarity	NPD7985	Registered
0.7603	Intermediate Similarity	NPD2438	Suspended
0.7603	Intermediate Similarity	NPD2531	Phase 2
0.7578	Intermediate Similarity	NPD7473	Discontinued
0.7576	Intermediate Similarity	NPD1398	Phase 1
0.7571	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD2798	Approved
0.7536	Intermediate Similarity	NPD1608	Approved
0.7534	Intermediate Similarity	NPD4308	Phase 3
0.7517	Intermediate Similarity	NPD3750	Approved
0.7517	Intermediate Similarity	NPD4628	Phase 3
0.7517	Intermediate Similarity	NPD4097	Suspended
0.75	Intermediate Similarity	NPD3267	Approved
0.75	Intermediate Similarity	NPD3266	Approved
0.7485	Intermediate Similarity	NPD5844	Phase 1
0.7483	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4476	Approved
0.7483	Intermediate Similarity	NPD4477	Approved
0.7464	Intermediate Similarity	NPD1535	Discovery
0.7463	Intermediate Similarity	NPD6671	Approved
0.745	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD6355	Discontinued
0.7436	Intermediate Similarity	NPD37	Approved
0.7432	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD7028	Phase 2
0.7413	Intermediate Similarity	NPD4625	Phase 3
0.7413	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD7095	Approved
0.741	Intermediate Similarity	NPD3972	Approved
0.741	Intermediate Similarity	NPD1481	Phase 2
0.7403	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4110	Phase 3
0.7389	Intermediate Similarity	NPD7819	Suspended
0.7388	Intermediate Similarity	NPD5951	Approved
0.7365	Intermediate Similarity	NPD5404	Approved
0.7365	Intermediate Similarity	NPD5405	Approved
0.7365	Intermediate Similarity	NPD5408	Approved
0.7365	Intermediate Similarity	NPD5406	Approved
0.7361	Intermediate Similarity	NPD6798	Discontinued
0.7357	Intermediate Similarity	NPD4749	Approved
0.7357	Intermediate Similarity	NPD4359	Approved
0.7338	Intermediate Similarity	NPD1201	Approved
0.7329	Intermediate Similarity	NPD8127	Discontinued
0.7324	Intermediate Similarity	NPD4624	Approved
0.7319	Intermediate Similarity	NPD17	Approved
0.7319	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD6002	Phase 3
0.7315	Intermediate Similarity	NPD6004	Phase 3
0.7315	Intermediate Similarity	NPD6800	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5762	Approved
0.7315	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD6005	Phase 3
0.7315	Intermediate Similarity	NPD5763	Approved
0.7315	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD6234	Discontinued
0.731	Intermediate Similarity	NPD6233	Phase 2
0.7296	Intermediate Similarity	NPD4967	Phase 2
0.7296	Intermediate Similarity	NPD4965	Approved
0.7296	Intermediate Similarity	NPD4966	Approved
0.7292	Intermediate Similarity	NPD7008	Discontinued
0.7273	Intermediate Similarity	NPD2237	Approved
0.7273	Intermediate Similarity	NPD2861	Phase 2
0.7266	Intermediate Similarity	NPD3847	Discontinued
0.7266	Intermediate Similarity	NPD3026	Approved
0.7266	Intermediate Similarity	NPD3023	Approved
0.726	Intermediate Similarity	NPD4307	Phase 2
0.726	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD3620	Phase 2
0.7254	Intermediate Similarity	NPD1203	Approved
0.7254	Intermediate Similarity	NPD1470	Approved
0.7251	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD3024	Approved
0.7246	Intermediate Similarity	NPD3025	Approved
0.7241	Intermediate Similarity	NPD411	Approved
0.7241	Intermediate Similarity	NPD3764	Approved
0.7222	Intermediate Similarity	NPD6959	Discontinued
0.7212	Intermediate Similarity	NPD7177	Discontinued
0.7208	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD1876	Approved
0.7183	Intermediate Similarity	NPD3225	Approved
0.7181	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD3748	Approved
0.7171	Intermediate Similarity	NPD7976	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD2233	Approved
0.7163	Intermediate Similarity	NPD2232	Approved
0.7163	Intermediate Similarity	NPD2230	Approved
0.7163	Intermediate Similarity	NPD9717	Approved
0.7162	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD6090	Discontinued
0.716	Intermediate Similarity	NPD8313	Approved
0.716	Intermediate Similarity	NPD8312	Approved
0.7153	Intermediate Similarity	NPD9493	Approved
0.7143	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1551	Phase 2
0.7123	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD2342	Discontinued
0.7115	Intermediate Similarity	NPD7427	Discontinued
0.7113	Intermediate Similarity	NPD5327	Phase 3
0.7113	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD2614	Approved
0.7103	Intermediate Similarity	NPD6832	Phase 2
0.7097	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD447	Suspended
0.7095	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4622	Approved
0.7095	Intermediate Similarity	NPD4618	Approved
0.7081	Intermediate Similarity	NPD7768	Phase 2
0.7078	Intermediate Similarity	NPD3300	Phase 2
0.7075	Intermediate Similarity	NPD4870	Approved
0.7073	Intermediate Similarity	NPD5711	Approved
0.7073	Intermediate Similarity	NPD5710	Approved
0.7073	Intermediate Similarity	NPD7229	Phase 3
0.7069	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD7033	Discontinued
0.7067	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2675	Approved
0.7051	Intermediate Similarity	NPD2676	Approved
0.705	Intermediate Similarity	NPD1894	Discontinued
0.705	Intermediate Similarity	NPD3091	Approved
0.7047	Intermediate Similarity	NPD1607	Approved
0.7047	Intermediate Similarity	NPD6651	Approved
0.7047	Intermediate Similarity	NPD6653	Approved
0.7032	Intermediate Similarity	NPD7390	Discontinued
0.7029	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD5909	Discontinued
0.702	Intermediate Similarity	NPD6032	Approved
0.7015	Intermediate Similarity	NPD4750	Phase 3
0.7007	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7228	Approved
0.7	Intermediate Similarity	NPD5689	Approved
0.7	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7097	Phase 1
0.7	Intermediate Similarity	NPD5688	Approved
0.6993	Remote Similarity	NPD2800	Approved
0.6993	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1578	Phase 2
0.6987	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD5535	Approved
0.6981	Remote Similarity	NPD6599	Discontinued
0.698	Remote Similarity	NPD5735	Approved
0.6975	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5929	Approved
0.6957	Remote Similarity	NPD709	Approved
0.6957	Remote Similarity	NPD2801	Approved
0.6954	Remote Similarity	NPD1510	Phase 2
0.6953	Remote Similarity	NPD288	Approved
0.6951	Remote Similarity	NPD6746	Phase 2
0.6948	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD6873	Phase 2

Structure

CID27394 OpenBabel06191715352D 25 27 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 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 -0.8660 -0.5000 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 -0.0000 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 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 -2.5981 0.5000 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 1.7321 0.0000 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 -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 0.5000 0.0000 C 0 0 1 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 -0.8660 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 2.5981 -1.5000 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 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 1 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	53363843
ChEMBL	CHEMBL3799506
ZINC

Physicochemical Properties

Molecular Weight:	344.20
ALogP:	1.1237
MLogP:	3.33
XLogP:	4.169
# Rotatable Bonds:	10
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	25

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