NPASS Natural Product

Natural Product: NPC275576

Natural Product ID:	NPC275576
Common Name:	Scopadiol
IUPAC Name:	[(1R,4R,4aR,8R)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
Synonyms:	Scopadiol
Molecular Formula:	C27H38O4
Standard InCHIKey:	WGSYIFPPMZUQAN-OWSHGPQLSA-N
Standard InCHI:	InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23-,24?,26+,27-/m1/s1
Canonical SMILES:	OC/C=C(/CC[C@@H]1C(=C)C[C@H](C2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)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
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
ED50	6

Activity Type	# Activity
Cell Line	1
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	22.8	nM	12880314
NPT2	Others	Unspecified		ED50	=	12.2	nM	12880314
NPT2	Others	Unspecified		ED50	=	8.9	nM	12880314
NPT2	Others	Unspecified		ED50	=	9.7	nM	12880314
NPT3045	Cell Line	NUGC-4	Homo sapiens	ED50	=	16.6	nM	12880314

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 NPC275576 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	170
0.1-0.2	730
0.2-0.3	1377
0.3-0.4	2752
0.4-0.5	5250
0.5-0.6	8588
0.6-0.7	9806
0.7-0.8	1863
0.8-0.85	267
0.85-0.9	74
0.9-0.95	11
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9916	High Similarity	NPC169913
0.9291	High Similarity	NPC477896
0.9291	High Similarity	NPC477893
0.9268	High Similarity	NPC470753
0.9268	High Similarity	NPC473220
0.9213	High Similarity	NPC48929
0.9213	High Similarity	NPC126516
0.9187	High Similarity	NPC470765
0.907	High Similarity	NPC472372
0.907	High Similarity	NPC472374
0.9062	High Similarity	NPC203486
0.9062	High Similarity	NPC329913
0.8898	High Similarity	NPC147561
0.8864	High Similarity	NPC275592
0.8864	High Similarity	NPC100913
0.8864	High Similarity	NPC90614
0.8852	High Similarity	NPC473243
0.8828	High Similarity	NPC72915
0.8806	High Similarity	NPC477894
0.8797	High Similarity	NPC118080
0.8797	High Similarity	NPC87448
0.8797	High Similarity	NPC27377
0.8797	High Similarity	NPC41481
0.8797	High Similarity	NPC472576
0.8797	High Similarity	NPC97947
0.8797	High Similarity	NPC291599
0.8722	High Similarity	NPC171207
0.8722	High Similarity	NPC97667
0.8722	High Similarity	NPC472547
0.8712	High Similarity	NPC39549
0.8682	High Similarity	NPC470278
0.8676	High Similarity	NPC472556
0.8667	High Similarity	NPC91703
0.8667	High Similarity	NPC163087
0.8667	High Similarity	NPC477468
0.8657	High Similarity	NPC16912
0.8655	High Similarity	NPC128368
0.8647	High Similarity	NPC9905
0.8636	High Similarity	NPC472545
0.8636	High Similarity	NPC472551
0.8629	High Similarity	NPC50872
0.8626	High Similarity	NPC474608
0.8603	High Similarity	NPC475122
0.8603	High Similarity	NPC475759
0.8603	High Similarity	NPC470152
0.8603	High Similarity	NPC38696
0.8603	High Similarity	NPC241951
0.8594	High Similarity	NPC51448
0.8594	High Similarity	NPC115797
0.8593	High Similarity	NPC182869
0.8593	High Similarity	NPC34012
0.8593	High Similarity	NPC192658
0.8583	High Similarity	NPC137416
0.8582	High Similarity	NPC87934
0.8582	High Similarity	NPC162613
0.8571	High Similarity	NPC140118
0.8571	High Similarity	NPC12881
0.8561	High Similarity	NPC17877
0.8561	High Similarity	NPC195647
0.8561	High Similarity	NPC291638
0.8561	High Similarity	NPC66761
0.8561	High Similarity	NPC472577
0.855	High Similarity	NPC472656
0.854	High Similarity	NPC472568
0.854	High Similarity	NPC96903
0.854	High Similarity	NPC70403
0.854	High Similarity	NPC470159
0.854	High Similarity	NPC158663
0.854	High Similarity	NPC171525
0.854	High Similarity	NPC472575
0.854	High Similarity	NPC473088
0.854	High Similarity	NPC184817
0.854	High Similarity	NPC469349
0.854	High Similarity	NPC476973
0.854	High Similarity	NPC470157
0.854	High Similarity	NPC177940
0.854	High Similarity	NPC472572
0.854	High Similarity	NPC200471
0.854	High Similarity	NPC471104
0.854	High Similarity	NPC29704
0.854	High Similarity	NPC472571
0.854	High Similarity	NPC174982
0.8519	High Similarity	NPC266374
0.8519	High Similarity	NPC224491
0.8516	High Similarity	NPC5486
0.8516	High Similarity	NPC253681
0.8478	Intermediate Similarity	NPC473602
0.8475	Intermediate Similarity	NPC469636
0.8473	Intermediate Similarity	NPC238370
0.8473	Intermediate Similarity	NPC472394
0.8467	Intermediate Similarity	NPC95810
0.8467	Intermediate Similarity	NPC188865
0.8467	Intermediate Similarity	NPC25768
0.8467	Intermediate Similarity	NPC476974
0.8467	Intermediate Similarity	NPC11685
0.8467	Intermediate Similarity	NPC472569
0.8467	Intermediate Similarity	NPC472573
0.8467	Intermediate Similarity	NPC34943
0.8467	Intermediate Similarity	NPC70716
0.8467	Intermediate Similarity	NPC163719
0.8467	Intermediate Similarity	NPC125106
0.8467	Intermediate Similarity	NPC57628
0.8467	Intermediate Similarity	NPC95265
0.8467	Intermediate Similarity	NPC472570
0.8455	Intermediate Similarity	NPC45794
0.8433	Intermediate Similarity	NPC249817
0.8433	Intermediate Similarity	NPC183122
0.8433	Intermediate Similarity	NPC283375
0.843	Intermediate Similarity	NPC153053
0.8425	Intermediate Similarity	NPC307139
0.8421	Intermediate Similarity	NPC473216
0.8421	Intermediate Similarity	NPC473399
0.8417	Intermediate Similarity	NPC473760
0.8406	Intermediate Similarity	NPC92867
0.8406	Intermediate Similarity	NPC125882
0.8406	Intermediate Similarity	NPC127857
0.8406	Intermediate Similarity	NPC311825
0.8394	Intermediate Similarity	NPC95449
0.8374	Intermediate Similarity	NPC470820
0.8372	Intermediate Similarity	NPC190849
0.8372	Intermediate Similarity	NPC171007
0.837	Intermediate Similarity	NPC210591
0.837	Intermediate Similarity	NPC475652
0.837	Intermediate Similarity	NPC475482
0.837	Intermediate Similarity	NPC216940
0.837	Intermediate Similarity	NPC198621
0.837	Intermediate Similarity	NPC22676
0.837	Intermediate Similarity	NPC214550
0.8369	Intermediate Similarity	NPC470153
0.8359	Intermediate Similarity	NPC295664
0.8358	Intermediate Similarity	NPC477874
0.8358	Intermediate Similarity	NPC173569
0.8357	Intermediate Similarity	NPC476975
0.8357	Intermediate Similarity	NPC301556
0.8357	Intermediate Similarity	NPC92293
0.8357	Intermediate Similarity	NPC473215
0.8357	Intermediate Similarity	NPC60509
0.8357	Intermediate Similarity	NPC81698
0.8357	Intermediate Similarity	NPC270590
0.8357	Intermediate Similarity	NPC471101
0.8357	Intermediate Similarity	NPC266265
0.8357	Intermediate Similarity	NPC250046
0.8346	Intermediate Similarity	NPC182333
0.8346	Intermediate Similarity	NPC273336
0.8345	Intermediate Similarity	NPC48599
0.8345	Intermediate Similarity	NPC240115
0.8345	Intermediate Similarity	NPC20255
0.8345	Intermediate Similarity	NPC474935
0.8345	Intermediate Similarity	NPC209592
0.8321	Intermediate Similarity	NPC472388
0.8321	Intermediate Similarity	NPC472546
0.8309	Intermediate Similarity	NPC211137
0.8309	Intermediate Similarity	NPC48017
0.8309	Intermediate Similarity	NPC473060
0.8309	Intermediate Similarity	NPC473081
0.8309	Intermediate Similarity	NPC476094
0.8309	Intermediate Similarity	NPC4341
0.8309	Intermediate Similarity	NPC473112
0.8309	Intermediate Similarity	NPC200592
0.8309	Intermediate Similarity	NPC147880
0.8309	Intermediate Similarity	NPC473085
0.8309	Intermediate Similarity	NPC184747
0.8309	Intermediate Similarity	NPC473109
0.8309	Intermediate Similarity	NPC43241
0.8309	Intermediate Similarity	NPC473613
0.8309	Intermediate Similarity	NPC473758
0.8298	Intermediate Similarity	NPC470245
0.8298	Intermediate Similarity	NPC198455
0.8298	Intermediate Similarity	NPC473214
0.8298	Intermediate Similarity	NPC325032
0.8298	Intermediate Similarity	NPC7095
0.8298	Intermediate Similarity	NPC469448
0.8298	Intermediate Similarity	NPC477483
0.8298	Intermediate Similarity	NPC165260
0.8298	Intermediate Similarity	NPC161239
0.8296	Intermediate Similarity	NPC475373
0.8295	Intermediate Similarity	NPC476599
0.8286	Intermediate Similarity	NPC217918
0.8286	Intermediate Similarity	NPC281717
0.8286	Intermediate Similarity	NPC132652
0.8284	Intermediate Similarity	NPC471864
0.8281	Intermediate Similarity	NPC77691
0.8281	Intermediate Similarity	NPC85511
0.8279	Intermediate Similarity	NPC307651
0.8273	Intermediate Similarity	NPC478264
0.8268	Intermediate Similarity	NPC293831
0.8268	Intermediate Similarity	NPC369
0.8264	Intermediate Similarity	NPC270699
0.8264	Intermediate Similarity	NPC82899
0.8264	Intermediate Similarity	NPC321852
0.8254	Intermediate Similarity	NPC183339
0.8254	Intermediate Similarity	NPC133389
0.8254	Intermediate Similarity	NPC234337
0.8244	Intermediate Similarity	NPC225103
0.824	Intermediate Similarity	NPC254233
0.8239	Intermediate Similarity	NPC197037
0.8239	Intermediate Similarity	NPC279442
0.8239	Intermediate Similarity	NPC471103
0.8235	Intermediate Similarity	NPC472371
0.8235	Intermediate Similarity	NPC472395

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC275576 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	173
0.1-0.2	691
0.2-0.3	1200
0.3-0.4	2169
0.4-0.5	2415
0.5-0.6	1710
0.6-0.7	692
0.7-0.8	102
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.854	High Similarity	NPD7236	Approved
0.8462	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD7008	Discontinued
0.8239	Intermediate Similarity	NPD7239	Suspended
0.8211	Intermediate Similarity	NPD5951	Approved
0.8211	Intermediate Similarity	NPD2629	Approved
0.8167	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.8033	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.8017	Intermediate Similarity	NPD2182	Approved
0.7847	Intermediate Similarity	NPD6273	Approved
0.7829	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.782	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD8166	Discontinued
0.7746	Intermediate Similarity	NPD7003	Approved
0.7733	Intermediate Similarity	NPD7057	Phase 3
0.7733	Intermediate Similarity	NPD7058	Phase 2
0.7717	Intermediate Similarity	NPD4198	Discontinued
0.7692	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7686	Intermediate Similarity	NPD164	Approved
0.7664	Intermediate Similarity	NPD6663	Approved
0.7664	Intermediate Similarity	NPD7961	Discontinued
0.766	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1238	Approved
0.763	Intermediate Similarity	NPD5736	Approved
0.7622	Intermediate Similarity	NPD4628	Phase 3
0.7603	Intermediate Similarity	NPD1930	Approved
0.7603	Intermediate Similarity	NPD6647	Phase 2
0.7603	Intermediate Similarity	NPD1929	Approved
0.7603	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD3764	Approved
0.7576	Intermediate Similarity	NPD6287	Discontinued
0.7568	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7458	Discontinued
0.7541	Intermediate Similarity	NPD5909	Discontinued
0.7541	Intermediate Similarity	NPD1237	Approved
0.7538	Intermediate Similarity	NPD7741	Discontinued
0.748	Intermediate Similarity	NPD7094	Approved
0.748	Intermediate Similarity	NPD6858	Approved
0.7465	Intermediate Similarity	NPD2935	Discontinued
0.7431	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD2346	Discontinued
0.7405	Intermediate Similarity	NPD7799	Discontinued
0.7394	Intermediate Similarity	NPD2799	Discontinued
0.7368	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2066	Phase 3
0.7338	Intermediate Similarity	NPD2313	Discontinued
0.7328	Intermediate Similarity	NPD7610	Discontinued
0.7323	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD8127	Discontinued
0.7299	Intermediate Similarity	NPD6085	Phase 2
0.7299	Intermediate Similarity	NPD5740	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD7714	Approved
0.7286	Intermediate Similarity	NPD7715	Approved
0.7273	Intermediate Similarity	NPD9545	Approved
0.7273	Intermediate Similarity	NPD7305	Phase 1
0.7254	Intermediate Similarity	NPD3528	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD4140	Approved
0.7231	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2797	Approved
0.7219	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD6355	Discontinued
0.7181	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD2798	Approved
0.7164	Intermediate Similarity	NPD3019	Approved
0.7163	Intermediate Similarity	NPD7713	Phase 3
0.7163	Intermediate Similarity	NPD8032	Phase 2
0.7154	Intermediate Similarity	NPD6010	Discontinued
0.7153	Intermediate Similarity	NPD1283	Approved
0.7143	Intermediate Similarity	NPD7819	Suspended
0.7143	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7131	Intermediate Similarity	NPD9495	Approved
0.7121	Intermediate Similarity	NPD9493	Approved
0.7119	Intermediate Similarity	NPD9258	Approved
0.7119	Intermediate Similarity	NPD9256	Approved
0.7117	Intermediate Similarity	NPD8368	Discontinued
0.7113	Intermediate Similarity	NPD2979	Phase 3
0.7109	Intermediate Similarity	NPD2067	Discontinued
0.7105	Intermediate Similarity	NPD3226	Approved
0.7103	Intermediate Similarity	NPD5408	Approved
0.7103	Intermediate Similarity	NPD5405	Approved
0.7103	Intermediate Similarity	NPD5404	Approved
0.7103	Intermediate Similarity	NPD5406	Approved
0.7092	Intermediate Similarity	NPD6798	Discontinued
0.7092	Intermediate Similarity	NPD3268	Approved
0.7083	Intermediate Similarity	NPD1202	Approved
0.7083	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD6832	Phase 2
0.7059	Intermediate Similarity	NPD4806	Approved
0.7059	Intermediate Similarity	NPD4807	Approved
0.7051	Intermediate Similarity	NPD7768	Phase 2
0.7047	Intermediate Similarity	NPD7440	Discontinued
0.704	Intermediate Similarity	NPD5738	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD5306	Approved
0.7037	Intermediate Similarity	NPD5844	Phase 1
0.7037	Intermediate Similarity	NPD5305	Approved
0.7037	Intermediate Similarity	NPD2932	Approved
0.7034	Intermediate Similarity	NPD4308	Phase 3
0.7032	Intermediate Similarity	NPD5760	Phase 2
0.7032	Intermediate Similarity	NPD5761	Phase 2
0.7027	Intermediate Similarity	NPD3750	Approved
0.7024	Intermediate Similarity	NPD8361	Approved
0.7024	Intermediate Similarity	NPD8360	Approved
0.7021	Intermediate Similarity	NPD7095	Approved
0.7008	Intermediate Similarity	NPD6685	Approved
0.7007	Intermediate Similarity	NPD3972	Approved
0.7006	Intermediate Similarity	NPD8434	Phase 2
0.7006	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1088	Approved
0.6988	Remote Similarity	NPD8407	Phase 2
0.6978	Remote Similarity	NPD1470	Approved
0.6967	Remote Similarity	NPD1989	Approved
0.6966	Remote Similarity	NPD7097	Phase 1
0.6963	Remote Similarity	NPD5585	Approved
0.6963	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.696	Remote Similarity	NPD1932	Approved
0.6957	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5157	Phase 1
0.6957	Remote Similarity	NPD5159	Phase 2
0.6939	Remote Similarity	NPD6004	Phase 3
0.6939	Remote Similarity	NPD6005	Phase 3
0.6939	Remote Similarity	NPD6002	Phase 3
0.6939	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7798	Approved
0.6934	Remote Similarity	NPD1281	Approved
0.6934	Remote Similarity	NPD1201	Approved
0.6929	Remote Similarity	NPD5048	Discontinued
0.6923	Remote Similarity	NPD6233	Phase 2
0.6923	Remote Similarity	NPD8435	Approved
0.6923	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD4110	Phase 3
0.6912	Remote Similarity	NPD4626	Approved
0.6912	Remote Similarity	NPD5126	Approved
0.6912	Remote Similarity	NPD5125	Phase 3
0.6906	Remote Similarity	NPD2199	Approved
0.6906	Remote Similarity	NPD2198	Approved
0.6906	Remote Similarity	NPD1876	Approved
0.6903	Remote Similarity	NPD7411	Suspended
0.6901	Remote Similarity	NPD6039	Approved
0.6899	Remote Similarity	NPD7075	Discontinued
0.6899	Remote Similarity	NPD2329	Discontinued
0.6894	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD3091	Approved
0.6885	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD1608	Approved
0.6884	Remote Similarity	NPD9717	Approved
0.6884	Remote Similarity	NPD4878	Approved
0.6879	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4060	Phase 1
0.6875	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD4476	Approved
0.6871	Remote Similarity	NPD4477	Approved
0.6871	Remote Similarity	NPD2438	Suspended
0.6867	Remote Similarity	NPD6190	Approved
0.6861	Remote Similarity	NPD3026	Approved
0.6861	Remote Similarity	NPD3023	Approved
0.6861	Remote Similarity	NPD3496	Discontinued
0.6861	Remote Similarity	NPD4106	Approved
0.6861	Remote Similarity	NPD4136	Approved
0.6861	Remote Similarity	NPD4135	Approved
0.6859	Remote Similarity	NPD37	Approved
0.6857	Remote Similarity	NPD1203	Approved
0.6857	Remote Similarity	NPD1164	Approved
0.6842	Remote Similarity	NPD2532	Approved
0.6842	Remote Similarity	NPD2534	Approved
0.6842	Remote Similarity	NPD2533	Approved
0.6839	Remote Similarity	NPD4380	Phase 2
0.6838	Remote Similarity	NPD5691	Approved
0.6838	Remote Similarity	NPD3024	Approved
0.6838	Remote Similarity	NPD3025	Approved
0.6835	Remote Similarity	NPD4965	Approved
0.6835	Remote Similarity	NPD4967	Phase 2
0.6835	Remote Similarity	NPD4966	Approved
0.6835	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD1090	Approved
0.6833	Remote Similarity	NPD1086	Approved
0.6833	Remote Similarity	NPD1089	Approved
0.6828	Remote Similarity	NPD230	Phase 1
0.6828	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD8312	Approved
0.6826	Remote Similarity	NPD8313	Approved
0.6812	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.681	Remote Similarity	NPD7473	Discontinued
0.6807	Remote Similarity	NPD6765	Approved
0.6807	Remote Similarity	NPD6764	Approved
0.6805	Remote Similarity	NPD8150	Discontinued
0.6803	Remote Similarity	NPD3748	Approved
0.6795	Remote Similarity	NPD6677	Suspended
0.6788	Remote Similarity	NPD3095	Discontinued
0.6786	Remote Similarity	NPD5667	Approved
0.6783	Remote Similarity	NPD6966	Discovery
0.6782	Remote Similarity	NPD8485	Approved
0.6781	Remote Similarity	NPD6653	Approved
0.678	Remote Similarity	NPD9259	Approved
0.678	Remote Similarity	NPD9257	Approved

Structure

CID275576 OpenBabel06191716082D 31 33 0 0 1 0 0 0 0 0999 V2000 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 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 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -2.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 1.3660 2.3660 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 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 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 1 0 0 0 23 24 1 0 0 0 0 23 31 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 3 1 6 0 0 0 27 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559645
ChEMBL	CHEMBL455622
ZINC

Physicochemical Properties

Molecular Weight:	426.28
ALogP:	0.887
MLogP:	3.99
XLogP:	6.725
# Rotatable Bonds:	13
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	31

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