NPASS Natural Product

Natural Product: NPC42400

Natural Product ID:	NPC42400
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H24O4
Standard InCHIKey:	MMJRZYRMOZZOKA-WSTLGDPDSA-N
Standard InCHI:	InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3/t15-,17-,19+,20-/m1/s1
Canonical SMILES:	C=C1CC[C@H]2[C@]3([C@@H]1CC(=O)c1cocc1)CCC[C@@]2(C)COC3=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
NPO1270	Potamogeton malaianus	Species	Potamogetonaceae	Eukaryota				PMID[11277765]
NPO7647	Potamogeton natans	Species	Potamogetonaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	6
MIC	1

Activity Type	# Activity
Cell Line	2
Organism	2
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	IC50	>	20	ug/ml	11277765
NPT2	Others	Unspecified		IC50	=	26	ug/ml	11277765
NPT2	Others	Unspecified		IC50	=	72	ug/ml	11277765
NPT91	Cell Line	KB	Homo sapiens	IC50	>	20	ug/ml	11277765
NPT2	Others	Unspecified		IC50	>	20	ug/ml	11277765
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	50	ug/ml	11277765
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	100	ug/ml	11277765

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 NPC42400 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	213
0.1-0.2	1170
0.2-0.3	2056
0.3-0.4	4725
0.4-0.5	8876
0.5-0.6	6556
0.6-0.7	6314
0.7-0.8	767
0.8-0.85	175
0.85-0.9	30
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9203	High Similarity	NPC142113
0.9185	High Similarity	NPC476943
0.9179	High Similarity	NPC146872
0.9147	High Similarity	NPC74612
0.9098	High Similarity	NPC470740
0.9071	High Similarity	NPC233763
0.907	High Similarity	NPC179354
0.8993	High Similarity	NPC267632
0.8971	High Similarity	NPC310830
0.8936	High Similarity	NPC276676
0.8936	High Similarity	NPC262198
0.8915	High Similarity	NPC16922
0.8905	High Similarity	NPC236532
0.8905	High Similarity	NPC220094
0.8881	High Similarity	NPC471817
0.8873	High Similarity	NPC10088
0.8819	High Similarity	NPC46551
0.8794	High Similarity	NPC238843
0.8794	High Similarity	NPC199044
0.8712	High Similarity	NPC46536
0.8712	High Similarity	NPC138139
0.869	High Similarity	NPC477404
0.869	High Similarity	NPC196864
0.869	High Similarity	NPC159927
0.869	High Similarity	NPC469335
0.8671	High Similarity	NPC471292
0.8662	High Similarity	NPC476944
0.863	High Similarity	NPC144010
0.8611	High Similarity	NPC224418
0.8582	High Similarity	NPC20500
0.8581	High Similarity	NPC281258
0.8551	High Similarity	NPC92941
0.8529	High Similarity	NPC89133
0.8521	High Similarity	NPC473152
0.8521	High Similarity	NPC52412
0.8514	High Similarity	NPC178932
0.8511	High Similarity	NPC56197
0.8467	Intermediate Similarity	NPC81405
0.8456	Intermediate Similarity	NPC469336
0.8456	Intermediate Similarity	NPC469850
0.8444	Intermediate Similarity	NPC476917
0.8444	Intermediate Similarity	NPC327527
0.8444	Intermediate Similarity	NPC207294
0.8444	Intermediate Similarity	NPC112706
0.8429	Intermediate Similarity	NPC470742
0.8429	Intermediate Similarity	NPC307401
0.8414	Intermediate Similarity	NPC346
0.8411	Intermediate Similarity	NPC140952
0.8409	Intermediate Similarity	NPC36255
0.8406	Intermediate Similarity	NPC471006
0.84	Intermediate Similarity	NPC263265
0.84	Intermediate Similarity	NPC60973
0.8394	Intermediate Similarity	NPC298190
0.8385	Intermediate Similarity	NPC243704
0.8378	Intermediate Similarity	NPC272590
0.8372	Intermediate Similarity	NPC45536
0.837	Intermediate Similarity	NPC83178
0.8358	Intermediate Similarity	NPC230979
0.8357	Intermediate Similarity	NPC46896
0.8356	Intermediate Similarity	NPC250228
0.8356	Intermediate Similarity	NPC281398
0.8356	Intermediate Similarity	NPC470941
0.8345	Intermediate Similarity	NPC185456
0.8344	Intermediate Similarity	NPC167142
0.8344	Intermediate Similarity	NPC472283
0.8344	Intermediate Similarity	NPC472772
0.8333	Intermediate Similarity	NPC264943
0.8333	Intermediate Similarity	NPC223415
0.8322	Intermediate Similarity	NPC75906
0.8321	Intermediate Similarity	NPC21460
0.8321	Intermediate Similarity	NPC476925
0.8312	Intermediate Similarity	NPC472664
0.8311	Intermediate Similarity	NPC476122
0.831	Intermediate Similarity	NPC474722
0.831	Intermediate Similarity	NPC202260
0.8309	Intermediate Similarity	NPC477040
0.8301	Intermediate Similarity	NPC263432
0.8295	Intermediate Similarity	NPC150895
0.8289	Intermediate Similarity	NPC237155
0.8286	Intermediate Similarity	NPC158525
0.8284	Intermediate Similarity	NPC83115
0.8284	Intermediate Similarity	NPC130275
0.8252	Intermediate Similarity	NPC148374
0.8248	Intermediate Similarity	NPC208389
0.8248	Intermediate Similarity	NPC198904
0.8243	Intermediate Similarity	NPC329180
0.8239	Intermediate Similarity	NPC177262
0.8235	Intermediate Similarity	NPC95567
0.8235	Intermediate Similarity	NPC305016
0.8235	Intermediate Similarity	NPC287559
0.8235	Intermediate Similarity	NPC25255
0.8235	Intermediate Similarity	NPC319140
0.8231	Intermediate Similarity	NPC476937
0.8231	Intermediate Similarity	NPC476938
0.8231	Intermediate Similarity	NPC221809
0.8214	Intermediate Similarity	NPC471998
0.8212	Intermediate Similarity	NPC25351
0.8207	Intermediate Similarity	NPC470741
0.82	Intermediate Similarity	NPC469503
0.82	Intermediate Similarity	NPC145830
0.82	Intermediate Similarity	NPC476201
0.8194	Intermediate Similarity	NPC56358
0.8188	Intermediate Similarity	NPC476936
0.8188	Intermediate Similarity	NPC156189
0.8182	Intermediate Similarity	NPC197596
0.8182	Intermediate Similarity	NPC472771
0.8182	Intermediate Similarity	NPC69028
0.8182	Intermediate Similarity	NPC193798
0.8182	Intermediate Similarity	NPC470939
0.8182	Intermediate Similarity	NPC90953
0.8176	Intermediate Similarity	NPC476941
0.8176	Intermediate Similarity	NPC476942
0.8175	Intermediate Similarity	NPC477966
0.8175	Intermediate Similarity	NPC477123
0.817	Intermediate Similarity	NPC477403
0.8168	Intermediate Similarity	NPC212918
0.8163	Intermediate Similarity	NPC62799
0.8162	Intermediate Similarity	NPC23086
0.8158	Intermediate Similarity	NPC204663
0.8158	Intermediate Similarity	NPC209364
0.8158	Intermediate Similarity	NPC107646
0.8151	Intermediate Similarity	NPC251865
0.8151	Intermediate Similarity	NPC117674
0.8146	Intermediate Similarity	NPC471863
0.8146	Intermediate Similarity	NPC282445
0.8146	Intermediate Similarity	NPC30222
0.8138	Intermediate Similarity	NPC121158
0.8134	Intermediate Similarity	NPC317217
0.8129	Intermediate Similarity	NPC663
0.8129	Intermediate Similarity	NPC224394
0.8129	Intermediate Similarity	NPC476197
0.8129	Intermediate Similarity	NPC292389
0.8129	Intermediate Similarity	NPC477405
0.8129	Intermediate Similarity	NPC472773
0.8129	Intermediate Similarity	NPC469338
0.8129	Intermediate Similarity	NPC419
0.8121	Intermediate Similarity	NPC192069
0.8121	Intermediate Similarity	NPC471001
0.8121	Intermediate Similarity	NPC234494
0.8121	Intermediate Similarity	NPC472654
0.8121	Intermediate Similarity	NPC195325
0.8117	Intermediate Similarity	NPC191828
0.8117	Intermediate Similarity	NPC477402
0.8116	Intermediate Similarity	NPC223063
0.8116	Intermediate Similarity	NPC120836
0.8108	Intermediate Similarity	NPC471174
0.8108	Intermediate Similarity	NPC216755
0.8108	Intermediate Similarity	NPC71821
0.8108	Intermediate Similarity	NPC302987
0.8105	Intermediate Similarity	NPC469847
0.8105	Intermediate Similarity	NPC249021
0.8105	Intermediate Similarity	NPC195131
0.8105	Intermediate Similarity	NPC286722
0.8095	Intermediate Similarity	NPC27798
0.8095	Intermediate Similarity	NPC93241
0.8092	Intermediate Similarity	NPC476262
0.8092	Intermediate Similarity	NPC35000
0.8092	Intermediate Similarity	NPC179170
0.8092	Intermediate Similarity	NPC92979
0.8092	Intermediate Similarity	NPC88958
0.8089	Intermediate Similarity	NPC270312
0.8077	Intermediate Similarity	NPC476856
0.8077	Intermediate Similarity	NPC469849
0.8077	Intermediate Similarity	NPC123088
0.8077	Intermediate Similarity	NPC276551
0.8077	Intermediate Similarity	NPC476857
0.8077	Intermediate Similarity	NPC470940
0.8077	Intermediate Similarity	NPC476860
0.8077	Intermediate Similarity	NPC476858
0.8071	Intermediate Similarity	NPC471995
0.8069	Intermediate Similarity	NPC205765
0.8067	Intermediate Similarity	NPC470997
0.8067	Intermediate Similarity	NPC5180
0.8067	Intermediate Similarity	NPC472298
0.8065	Intermediate Similarity	NPC329938
0.8065	Intermediate Similarity	NPC18986
0.806	Intermediate Similarity	NPC79557
0.806	Intermediate Similarity	NPC1848
0.8052	Intermediate Similarity	NPC475295
0.8052	Intermediate Similarity	NPC473368
0.8052	Intermediate Similarity	NPC473473
0.8045	Intermediate Similarity	NPC473969
0.8043	Intermediate Similarity	NPC477039
0.8042	Intermediate Similarity	NPC310043
0.8039	Intermediate Similarity	NPC41880
0.8039	Intermediate Similarity	NPC469485
0.8039	Intermediate Similarity	NPC126723
0.8039	Intermediate Similarity	NPC104736
0.8027	Intermediate Similarity	NPC86935
0.8026	Intermediate Similarity	NPC57998
0.8025	Intermediate Similarity	NPC121995
0.8025	Intermediate Similarity	NPC23387
0.8025	Intermediate Similarity	NPC470875
0.8015	Intermediate Similarity	NPC477965
0.8015	Intermediate Similarity	NPC477038
0.8015	Intermediate Similarity	NPC65735
0.8015	Intermediate Similarity	NPC243269
0.8015	Intermediate Similarity	NPC188377
0.8014	Intermediate Similarity	NPC474426
0.8014	Intermediate Similarity	NPC474425

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC42400 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	229
0.1-0.2	958
0.2-0.3	1612
0.3-0.4	2653
0.4-0.5	2248
0.5-0.6	1147
0.6-0.7	270
0.7-0.8	44
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
0.7931	Intermediate Similarity	NPD1471	Phase 3
0.7808	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD5760	Phase 2
0.7628	Intermediate Similarity	NPD5761	Phase 2
0.7551	Intermediate Similarity	NPD2799	Discontinued
0.745	Intermediate Similarity	NPD2346	Discontinued
0.745	Intermediate Similarity	NPD2344	Approved
0.7407	Intermediate Similarity	NPD6808	Phase 2
0.7379	Intermediate Similarity	NPD2313	Discontinued
0.7372	Intermediate Similarity	NPD3226	Approved
0.7361	Intermediate Similarity	NPD6832	Phase 2
0.7357	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD920	Approved
0.7353	Intermediate Similarity	NPD8434	Phase 2
0.7333	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3267	Approved
0.7273	Intermediate Similarity	NPD3266	Approved
0.7255	Intermediate Similarity	NPD2309	Approved
0.7237	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2798	Approved
0.7208	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD1876	Approved
0.7188	Intermediate Similarity	NPD7819	Suspended
0.7183	Intermediate Similarity	NPD3972	Approved
0.7179	Intermediate Similarity	NPD6273	Approved
0.717	Intermediate Similarity	NPD7411	Suspended
0.7143	Intermediate Similarity	NPD3268	Approved
0.7125	Intermediate Similarity	NPD6279	Approved
0.7125	Intermediate Similarity	NPD6280	Approved
0.7095	Intermediate Similarity	NPD8032	Phase 2
0.7092	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD4628	Phase 3
0.7063	Intermediate Similarity	NPD5889	Approved
0.7063	Intermediate Similarity	NPD5890	Approved
0.7059	Intermediate Similarity	NPD6765	Approved
0.7059	Intermediate Similarity	NPD6764	Approved
0.7055	Intermediate Similarity	NPD3749	Approved
0.7039	Intermediate Similarity	NPD2796	Approved
0.7013	Intermediate Similarity	NPD1243	Approved
0.7	Intermediate Similarity	NPD6599	Discontinued
0.7	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1933	Approved
0.6975	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.697	Remote Similarity	NPD5494	Approved
0.6933	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD919	Approved
0.6905	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5585	Approved
0.6897	Remote Similarity	NPD6784	Approved
0.6897	Remote Similarity	NPD6785	Approved
0.6894	Remote Similarity	NPD6585	Discontinued
0.6871	Remote Similarity	NPD1019	Discontinued
0.6863	Remote Similarity	NPD3748	Approved
0.6861	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD7003	Approved
0.6853	Remote Similarity	NPD17	Approved
0.6848	Remote Similarity	NPD7075	Discontinued
0.6835	Remote Similarity	NPD6799	Approved
0.6835	Remote Similarity	NPD1241	Discontinued
0.6832	Remote Similarity	NPD7458	Discontinued
0.6832	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD9717	Approved
0.6826	Remote Similarity	NPD1247	Approved
0.6821	Remote Similarity	NPD4307	Phase 2
0.6818	Remote Similarity	NPD1551	Phase 2
0.6818	Remote Similarity	NPD2935	Discontinued
0.6803	Remote Similarity	NPD2797	Approved
0.6803	Remote Similarity	NPD1203	Approved
0.6776	Remote Similarity	NPD4622	Approved
0.6776	Remote Similarity	NPD4618	Approved
0.6763	Remote Similarity	NPD6559	Discontinued
0.6746	Remote Similarity	NPD3926	Phase 2
0.6733	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD1549	Phase 2
0.6727	Remote Similarity	NPD2296	Approved
0.6715	Remote Similarity	NPD2182	Approved
0.6712	Remote Similarity	NPD1608	Approved
0.6711	Remote Similarity	NPD2979	Phase 3
0.6709	Remote Similarity	NPD3887	Approved
0.6707	Remote Similarity	NPD6801	Discontinued
0.6689	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD3764	Approved
0.6688	Remote Similarity	NPD5689	Approved
0.6688	Remote Similarity	NPD5688	Approved
0.6688	Remote Similarity	NPD2800	Approved
0.6687	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD7768	Phase 2
0.6687	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6355	Discontinued
0.6667	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4359	Approved
0.6646	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD3750	Approved
0.6646	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4308	Phase 3
0.6644	Remote Similarity	NPD5647	Approved
0.6644	Remote Similarity	NPD1281	Approved
0.6605	Remote Similarity	NPD5403	Approved
0.6601	Remote Similarity	NPD3142	Approved
0.6601	Remote Similarity	NPD4140	Approved
0.6601	Remote Similarity	NPD3140	Approved
0.6584	Remote Similarity	NPD2533	Approved
0.6584	Remote Similarity	NPD2534	Approved
0.6584	Remote Similarity	NPD5401	Approved
0.6584	Remote Similarity	NPD2532	Approved
0.6566	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD2353	Approved
0.6561	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD447	Suspended
0.6541	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD4110	Phase 3
0.6538	Remote Similarity	NPD7033	Discontinued
0.6538	Remote Similarity	NPD1510	Phase 2
0.6527	Remote Similarity	NPD5402	Approved
0.6527	Remote Similarity	NPD3817	Phase 2
0.6525	Remote Similarity	NPD5535	Approved
0.6519	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD2897	Discontinued
0.651	Remote Similarity	NPD1283	Approved
0.6506	Remote Similarity	NPD6844	Discontinued
0.6503	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.65	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD8312	Approved
0.6497	Remote Similarity	NPD2438	Suspended
0.6497	Remote Similarity	NPD2531	Phase 2
0.6497	Remote Similarity	NPD4477	Approved
0.6497	Remote Similarity	NPD4476	Approved
0.6497	Remote Similarity	NPD8313	Approved
0.6491	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD3882	Suspended
0.6485	Remote Similarity	NPD4380	Phase 2
0.6481	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD7097	Phase 1
0.6474	Remote Similarity	NPD7473	Discontinued
0.6471	Remote Similarity	NPD6798	Discontinued
0.6471	Remote Similarity	NPD411	Approved
0.6454	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.645	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD3134	Approved
0.6443	Remote Similarity	NPD5327	Phase 3
0.6438	Remote Similarity	NPD8166	Discontinued
0.6438	Remote Similarity	NPD5691	Approved
0.6438	Remote Similarity	NPD1651	Approved
0.6433	Remote Similarity	NPD8127	Discontinued
0.6429	Remote Similarity	NPD4870	Approved
0.6423	Remote Similarity	NPD164	Approved
0.642	Remote Similarity	NPD5953	Discontinued
0.6419	Remote Similarity	NPD6287	Discontinued
0.6407	Remote Similarity	NPD1934	Approved
0.6405	Remote Similarity	NPD7095	Approved
0.6402	Remote Similarity	NPD3873	Phase 3
0.6402	Remote Similarity	NPD3869	Phase 3
0.6398	Remote Similarity	NPD2354	Approved
0.6395	Remote Similarity	NPD1778	Approved
0.6395	Remote Similarity	NPD6232	Discontinued
0.6392	Remote Similarity	NPD6099	Approved
0.6392	Remote Similarity	NPD6100	Approved
0.6387	Remote Similarity	NPD1240	Approved
0.638	Remote Similarity	NPD4662	Approved
0.638	Remote Similarity	NPD4661	Approved
0.637	Remote Similarity	NPD1894	Discontinued
0.6364	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD7236	Approved
0.6358	Remote Similarity	NPD1470	Approved
0.6358	Remote Similarity	NPD7440	Discontinued
0.6352	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD6005	Phase 3
0.6352	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD6004	Phase 3
0.6352	Remote Similarity	NPD6002	Phase 3
0.6351	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD3496	Discontinued
0.6347	Remote Similarity	NPD6873	Phase 2
0.6345	Remote Similarity	NPD9493	Approved
0.6343	Remote Similarity	NPD3818	Discontinued
0.6337	Remote Similarity	NPD6959	Discontinued
0.6323	Remote Similarity	NPD6233	Phase 2
0.6319	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD4534	Discontinued
0.631	Remote Similarity	NPD8285	Discontinued
0.631	Remote Similarity	NPD7577	Discontinued
0.6307	Remote Similarity	NPD5844	Phase 1
0.6307	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD1607	Approved
0.6303	Remote Similarity	NPD7427	Discontinued
0.6299	Remote Similarity	NPD7008	Discontinued
0.6294	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD8404	Phase 2
0.6291	Remote Similarity	NPD3225	Approved
0.6287	Remote Similarity	NPD7028	Phase 2
0.6286	Remote Similarity	NPD1358	Approved
0.6282	Remote Similarity	NPD4060	Phase 1
0.6277	Remote Similarity	NPD4107	Approved
0.6272	Remote Similarity	NPD2801	Approved
0.6259	Remote Similarity	NPD9545	Approved
0.6257	Remote Similarity	NPD4419	Clinical (unspecified phase)

Structure

CID42400 OpenBabel06191715372D 24 27 0 0 1 0 0 0 0 0999 V2000 0.7085 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 -2.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -2.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -1.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 -0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -1.4487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5443 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -1.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0002 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -0.4835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9658 -0.9662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5449 -2.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 0.1980 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 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 6 0 0 0 16 21 2 0 0 0 0 17 19 1 6 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 2 1 6 0 0 0 20 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	5478978
ChEMBL	CHEMBL477939
ZINC

Physicochemical Properties

Molecular Weight:	328.17
ALogP:	-0.1553
MLogP:	3.22
XLogP:	2.899
# Rotatable Bonds:	4
Polar Surface Area:	56.51
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	24

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