NPASS Natural Product

Natural Product: NPC474987

Natural Product ID:	NPC474987
Common Name:	21-(Furan-2-Yl)Henicosa-14,16-Diyn-1-Ol
IUPAC Name:	21-(furan-2-yl)henicosa-14,16-diyn-1-ol
Synonyms:
Molecular Formula:	C25H38O2
Standard InCHIKey:	ASJAOJGETFTZHI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H38O2/c26-23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21-25-22-20-24-27-25/h20,22,24,26H,1-5,7,9,11,13-19,21,23H2
Canonical SMILES:	OCCCCCCCCCCCCCC#CC#CCCCCc1ccco1
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
NPO6522	Polyalthia evecta	Species	Annonaceae	Eukaryota	roots			PMID[16441071]

Biological Activity

Activity Type	# Activity
IC50	1
MIC	1

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	6.25	ug/ml	15771446
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	12.4	ug/ml	19459643

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 NPC474987 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	172
0.1-0.2	1169
0.2-0.3	3598
0.3-0.4	9075
0.4-0.5	5214
0.5-0.6	8232
0.6-0.7	3200
0.7-0.8	209
0.8-0.85	12
0.85-0.9	4
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.964	High Similarity	NPC254958
0.964	High Similarity	NPC291619
0.9286	High Similarity	NPC476031
0.9286	High Similarity	NPC476014
0.8899	High Similarity	NPC42471
0.8621	High Similarity	NPC76844
0.8534	High Similarity	NPC11821
0.8512	High Similarity	NPC118853
0.844	Intermediate Similarity	NPC156768
0.839	Intermediate Similarity	NPC217180
0.839	Intermediate Similarity	NPC312525
0.8376	Intermediate Similarity	NPC205523
0.8319	Intermediate Similarity	NPC187547
0.8319	Intermediate Similarity	NPC21831
0.8268	Intermediate Similarity	NPC473982
0.8083	Intermediate Similarity	NPC144745
0.8083	Intermediate Similarity	NPC208906
0.8073	Intermediate Similarity	NPC146316
0.8017	Intermediate Similarity	NPC177331
0.8017	Intermediate Similarity	NPC209111
0.7955	Intermediate Similarity	NPC473268
0.7934	Intermediate Similarity	NPC107482
0.7917	Intermediate Similarity	NPC28054
0.7903	Intermediate Similarity	NPC477967
0.789	Intermediate Similarity	NPC233791
0.7876	Intermediate Similarity	NPC217226
0.7874	Intermediate Similarity	NPC474830
0.7869	Intermediate Similarity	NPC206007
0.7863	Intermediate Similarity	NPC106247
0.7857	Intermediate Similarity	NPC474829
0.7845	Intermediate Similarity	NPC219969
0.7833	Intermediate Similarity	NPC292036
0.7823	Intermediate Similarity	NPC79557
0.7815	Intermediate Similarity	NPC22678
0.7812	Intermediate Similarity	NPC329707
0.7805	Intermediate Similarity	NPC137710
0.7805	Intermediate Similarity	NPC473969
0.7795	Intermediate Similarity	NPC329694
0.7795	Intermediate Similarity	NPC474260
0.7795	Intermediate Similarity	NPC329922
0.7795	Intermediate Similarity	NPC81912
0.7787	Intermediate Similarity	NPC227660
0.7778	Intermediate Similarity	NPC201370
0.7778	Intermediate Similarity	NPC473983
0.7769	Intermediate Similarity	NPC477645
0.776	Intermediate Similarity	NPC263870
0.776	Intermediate Similarity	NPC471549
0.776	Intermediate Similarity	NPC473379
0.7759	Intermediate Similarity	NPC298087
0.7724	Intermediate Similarity	NPC243704
0.7717	Intermediate Similarity	NPC71274
0.7717	Intermediate Similarity	NPC473885
0.7717	Intermediate Similarity	NPC75557
0.7717	Intermediate Similarity	NPC471074
0.7698	Intermediate Similarity	NPC476351
0.7687	Intermediate Similarity	NPC170604
0.7687	Intermediate Similarity	NPC278832
0.7687	Intermediate Similarity	NPC215109
0.7687	Intermediate Similarity	NPC64157
0.7674	Intermediate Similarity	NPC474438
0.7674	Intermediate Similarity	NPC474279
0.7669	Intermediate Similarity	NPC265793
0.7667	Intermediate Similarity	NPC26157
0.7667	Intermediate Similarity	NPC1811
0.7642	Intermediate Similarity	NPC131801
0.7638	Intermediate Similarity	NPC243269
0.763	Intermediate Similarity	NPC472376
0.7603	Intermediate Similarity	NPC311987
0.7597	Intermediate Similarity	NPC141059
0.7597	Intermediate Similarity	NPC290955
0.7597	Intermediate Similarity	NPC476016
0.7597	Intermediate Similarity	NPC471501
0.7597	Intermediate Similarity	NPC471554
0.7597	Intermediate Similarity	NPC473355
0.7597	Intermediate Similarity	NPC471573
0.7583	Intermediate Similarity	NPC105249
0.7574	Intermediate Similarity	NPC202260
0.7561	Intermediate Similarity	NPC45536
0.7559	Intermediate Similarity	NPC475818
0.754	Intermediate Similarity	NPC474136
0.754	Intermediate Similarity	NPC97566
0.752	Intermediate Similarity	NPC244293
0.7519	Intermediate Similarity	NPC83301
0.7519	Intermediate Similarity	NPC23086
0.7518	Intermediate Similarity	NPC148374
0.75	Intermediate Similarity	NPC65735
0.75	Intermediate Similarity	NPC229387
0.75	Intermediate Similarity	NPC130976
0.75	Intermediate Similarity	NPC188377
0.75	Intermediate Similarity	NPC475092
0.75	Intermediate Similarity	NPC17681
0.7481	Intermediate Similarity	NPC59502
0.7481	Intermediate Similarity	NPC303217
0.748	Intermediate Similarity	NPC270807
0.748	Intermediate Similarity	NPC174915
0.748	Intermediate Similarity	NPC289911
0.748	Intermediate Similarity	NPC283284
0.748	Intermediate Similarity	NPC272487
0.7479	Intermediate Similarity	NPC471521
0.7479	Intermediate Similarity	NPC473356
0.7462	Intermediate Similarity	NPC246392
0.746	Intermediate Similarity	NPC474817
0.7444	Intermediate Similarity	NPC45358
0.7444	Intermediate Similarity	NPC97740
0.7442	Intermediate Similarity	NPC471559
0.7424	Intermediate Similarity	NPC939
0.7419	Intermediate Similarity	NPC59035
0.7419	Intermediate Similarity	NPC79202
0.741	Intermediate Similarity	NPC263337
0.7407	Intermediate Similarity	NPC159786
0.7405	Intermediate Similarity	NPC26532
0.7405	Intermediate Similarity	NPC279877
0.7402	Intermediate Similarity	NPC115859
0.7398	Intermediate Similarity	NPC252004
0.7385	Intermediate Similarity	NPC138139
0.7385	Intermediate Similarity	NPC46536
0.7381	Intermediate Similarity	NPC4898
0.7381	Intermediate Similarity	NPC244862
0.7381	Intermediate Similarity	NPC67345
0.7368	Intermediate Similarity	NPC89133
0.7368	Intermediate Similarity	NPC61788
0.7364	Intermediate Similarity	NPC477038
0.7364	Intermediate Similarity	NPC477965
0.7353	Intermediate Similarity	NPC204592
0.7348	Intermediate Similarity	NPC50583
0.7344	Intermediate Similarity	NPC317217
0.7339	Intermediate Similarity	NPC150895
0.7328	Intermediate Similarity	NPC83178
0.7328	Intermediate Similarity	NPC184391
0.7323	Intermediate Similarity	NPC246214
0.7319	Intermediate Similarity	NPC107571
0.7313	Intermediate Similarity	NPC473344
0.7313	Intermediate Similarity	NPC471545
0.7313	Intermediate Similarity	NPC471544
0.7308	Intermediate Similarity	NPC221798
0.7299	Intermediate Similarity	NPC307401
0.728	Intermediate Similarity	NPC316062
0.728	Intermediate Similarity	NPC328451
0.7279	Intermediate Similarity	NPC476947
0.7273	Intermediate Similarity	NPC112706
0.7273	Intermediate Similarity	NPC207294
0.7266	Intermediate Similarity	NPC1848
0.7259	Intermediate Similarity	NPC474407
0.7259	Intermediate Similarity	NPC474425
0.7259	Intermediate Similarity	NPC474426
0.7259	Intermediate Similarity	NPC218838
0.7252	Intermediate Similarity	NPC470858
0.7252	Intermediate Similarity	NPC216810
0.7239	Intermediate Similarity	NPC136340
0.7231	Intermediate Similarity	NPC141252
0.7231	Intermediate Similarity	NPC11799
0.7197	Intermediate Similarity	NPC137570
0.7197	Intermediate Similarity	NPC474476
0.7185	Intermediate Similarity	NPC15083
0.7185	Intermediate Similarity	NPC104854
0.7183	Intermediate Similarity	NPC267004
0.7183	Intermediate Similarity	NPC307346
0.7183	Intermediate Similarity	NPC218712
0.7183	Intermediate Similarity	NPC261733
0.7177	Intermediate Similarity	NPC53953
0.7176	Intermediate Similarity	NPC300098
0.7176	Intermediate Similarity	NPC290193
0.7165	Intermediate Similarity	NPC293424
0.7165	Intermediate Similarity	NPC87466
0.7164	Intermediate Similarity	NPC238309
0.7154	Intermediate Similarity	NPC16922
0.7154	Intermediate Similarity	NPC69403
0.7154	Intermediate Similarity	NPC54626
0.7154	Intermediate Similarity	NPC291189
0.7154	Intermediate Similarity	NPC23332
0.7154	Intermediate Similarity	NPC57879
0.7153	Intermediate Similarity	NPC308799
0.7153	Intermediate Similarity	NPC209858
0.7153	Intermediate Similarity	NPC158525
0.7143	Intermediate Similarity	NPC477123
0.7143	Intermediate Similarity	NPC477039
0.7143	Intermediate Similarity	NPC477966
0.7143	Intermediate Similarity	NPC19290
0.7143	Intermediate Similarity	NPC477040
0.7143	Intermediate Similarity	NPC121615
0.7143	Intermediate Similarity	NPC294511
0.7133	Intermediate Similarity	NPC469642
0.7133	Intermediate Similarity	NPC247221
0.7132	Intermediate Similarity	NPC293253
0.7123	Intermediate Similarity	NPC212257
0.7113	Intermediate Similarity	NPC254198
0.7111	Intermediate Similarity	NPC183348
0.7111	Intermediate Similarity	NPC282230
0.7109	Intermediate Similarity	NPC54243
0.7107	Intermediate Similarity	NPC140688
0.7103	Intermediate Similarity	NPC61284
0.7103	Intermediate Similarity	NPC113428
0.7103	Intermediate Similarity	NPC93666
0.7101	Intermediate Similarity	NPC46896
0.7099	Intermediate Similarity	NPC178382
0.7099	Intermediate Similarity	NPC93730
0.7092	Intermediate Similarity	NPC477535
0.7092	Intermediate Similarity	NPC477537
0.7087	Intermediate Similarity	NPC469954
0.7083	Intermediate Similarity	NPC104924

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474987 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	191
0.1-0.2	967
0.2-0.3	1900
0.3-0.4	2945
0.4-0.5	1970
0.5-0.6	980
0.6-0.7	204
0.7-0.8	4
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
0.7934	Intermediate Similarity	NPD9092	Discovery
0.7319	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1241	Discontinued
0.7077	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD6832	Phase 2
0.695	Remote Similarity	NPD2344	Approved
0.6894	Remote Similarity	NPD9717	Approved
0.6815	Remote Similarity	NPD5647	Approved
0.6783	Remote Similarity	NPD9365	Approved
0.6769	Remote Similarity	NPD1894	Discontinued
0.6767	Remote Similarity	NPD3972	Approved
0.6763	Remote Similarity	NPD3142	Approved
0.6763	Remote Similarity	NPD3140	Approved
0.6759	Remote Similarity	NPD2309	Approved
0.6741	Remote Similarity	NPD1203	Approved
0.6741	Remote Similarity	NPD6362	Approved
0.6739	Remote Similarity	NPD2313	Discontinued
0.6736	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD2798	Approved
0.669	Remote Similarity	NPD4628	Phase 3
0.669	Remote Similarity	NPD2799	Discontinued
0.6667	Remote Similarity	NPD1876	Approved
0.6643	Remote Similarity	NPD1551	Phase 2
0.6642	Remote Similarity	NPD9494	Approved
0.6641	Remote Similarity	NPD9545	Approved
0.664	Remote Similarity	NPD2684	Approved
0.6618	Remote Similarity	NPD2797	Approved
0.6599	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6599	Remote Similarity	NPD7440	Discontinued
0.6597	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD6005	Phase 3
0.6597	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD6004	Phase 3
0.6597	Remote Similarity	NPD6002	Phase 3
0.6577	Remote Similarity	NPD6273	Approved
0.6569	Remote Similarity	NPD1019	Discontinued
0.6562	Remote Similarity	NPD7843	Approved
0.6552	Remote Similarity	NPD1549	Phase 2
0.6535	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD2796	Approved
0.6512	Remote Similarity	NPD9069	Phase 1
0.651	Remote Similarity	NPD642	Clinical (unspecified phase)
0.651	Remote Similarity	NPD4662	Approved
0.651	Remote Similarity	NPD4661	Approved
0.65	Remote Similarity	NPD3268	Approved
0.65	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD9493	Approved
0.6483	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD1471	Phase 3
0.648	Remote Similarity	NPD3134	Approved
0.6479	Remote Similarity	NPD6355	Discontinued
0.6458	Remote Similarity	NPD4308	Phase 3
0.6452	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD6799	Approved
0.6429	Remote Similarity	NPD290	Approved
0.6429	Remote Similarity	NPD6844	Discontinued
0.6424	Remote Similarity	NPD3869	Phase 3
0.6424	Remote Similarity	NPD5403	Approved
0.6424	Remote Similarity	NPD3873	Phase 3
0.6424	Remote Similarity	NPD920	Approved
0.6423	Remote Similarity	NPD291	Approved
0.6418	Remote Similarity	NPD1778	Approved
0.6412	Remote Similarity	NPD7157	Approved
0.6408	Remote Similarity	NPD1240	Approved
0.6403	Remote Similarity	NPD454	Approved
0.64	Remote Similarity	NPD5401	Approved
0.6397	Remote Similarity	NPD1608	Approved
0.6397	Remote Similarity	NPD1481	Phase 2
0.6387	Remote Similarity	NPD5760	Phase 2
0.6387	Remote Similarity	NPD5761	Phase 2
0.6383	Remote Similarity	NPD411	Approved
0.6383	Remote Similarity	NPD6798	Discontinued
0.637	Remote Similarity	NPD3496	Discontinued
0.637	Remote Similarity	NPD2346	Discontinued
0.6364	Remote Similarity	NPD447	Suspended
0.6364	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD3750	Approved
0.6351	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD1562	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD968	Approved
0.6345	Remote Similarity	NPD1510	Phase 2
0.6343	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.634	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.634	Remote Similarity	NPD2649	Approved
0.634	Remote Similarity	NPD2651	Approved
0.6338	Remote Similarity	NPD4062	Phase 3
0.6338	Remote Similarity	NPD6233	Phase 2
0.6335	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD1535	Discovery
0.6323	Remote Similarity	NPD6280	Approved
0.6323	Remote Similarity	NPD7577	Discontinued
0.6323	Remote Similarity	NPD6279	Approved
0.632	Remote Similarity	NPD1237	Approved
0.6319	Remote Similarity	NPD1607	Approved
0.6319	Remote Similarity	NPD6653	Approved
0.6309	Remote Similarity	NPD2354	Approved
0.6309	Remote Similarity	NPD3887	Approved
0.6308	Remote Similarity	NPD821	Approved
0.6306	Remote Similarity	NPD3882	Suspended
0.6303	Remote Similarity	NPD6559	Discontinued
0.6303	Remote Similarity	NPD6764	Approved
0.6303	Remote Similarity	NPD6765	Approved
0.6301	Remote Similarity	NPD2935	Discontinued
0.6301	Remote Similarity	NPD5712	Approved
0.6299	Remote Similarity	NPD1358	Approved
0.6294	Remote Similarity	NPD4307	Phase 2
0.6291	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD1243	Approved
0.6282	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6282	Remote Similarity	NPD7819	Suspended
0.627	Remote Similarity	NPD9697	Approved
0.6268	Remote Similarity	NPD3764	Approved
0.626	Remote Similarity	NPD1238	Approved
0.6259	Remote Similarity	NPD3266	Approved
0.6259	Remote Similarity	NPD3267	Approved
0.6258	Remote Similarity	NPD7411	Suspended
0.625	Remote Similarity	NPD1933	Approved
0.625	Remote Similarity	NPD2182	Approved
0.6242	Remote Similarity	NPD2296	Approved
0.6241	Remote Similarity	NPD2614	Approved
0.6233	Remote Similarity	NPD3748	Approved
0.6233	Remote Similarity	NPD7033	Discontinued
0.6222	Remote Similarity	NPD5585	Approved
0.6216	Remote Similarity	NPD2424	Discontinued
0.6213	Remote Similarity	NPD8434	Phase 2
0.6194	Remote Similarity	NPD6599	Discontinued
0.6194	Remote Similarity	NPD4380	Phase 2
0.619	Remote Similarity	NPD9501	Approved
0.619	Remote Similarity	NPD4476	Approved
0.619	Remote Similarity	NPD4477	Approved
0.6187	Remote Similarity	NPD3225	Approved
0.6186	Remote Similarity	NPD9295	Approved
0.6184	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD17	Approved
0.6174	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.6172	Remote Similarity	NPD5373	Approved
0.6172	Remote Similarity	NPD5374	Approved
0.6172	Remote Similarity	NPD9552	Approved
0.6165	Remote Similarity	NPD6671	Approved
0.6164	Remote Similarity	NPD3749	Approved
0.6164	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD7075	Discontinued
0.6159	Remote Similarity	NPD2163	Approved
0.6154	Remote Similarity	NPD6785	Approved
0.6154	Remote Similarity	NPD6784	Approved
0.6149	Remote Similarity	NPD2353	Approved
0.6149	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6144	Remote Similarity	NPD5049	Phase 3
0.6139	Remote Similarity	NPD5402	Approved
0.6139	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD7003	Approved
0.6131	Remote Similarity	NPD3847	Discontinued
0.6129	Remote Similarity	NPD7458	Discontinued
0.6125	Remote Similarity	NPD919	Approved
0.6115	Remote Similarity	NPD6801	Discontinued
0.6115	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD8032	Phase 2
0.6107	Remote Similarity	NPD7596	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD5958	Discontinued
0.6104	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6103	Remote Similarity	NPD1651	Approved
0.6101	Remote Similarity	NPD7768	Phase 2
0.6099	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.609	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD2598	Clinical (unspecified phase)
0.6081	Remote Similarity	NPD2240	Approved
0.6081	Remote Similarity	NPD2239	Approved
0.6078	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6076	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6076	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6074	Remote Similarity	NPD5536	Phase 2
0.6071	Remote Similarity	NPD1283	Approved
0.6062	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD3818	Discontinued
0.6061	Remote Similarity	NPD5535	Approved
0.6058	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD5846	Approved
0.6058	Remote Similarity	NPD6516	Phase 2
0.6049	Remote Similarity	NPD1247	Approved
0.6049	Remote Similarity	NPD5262	Discontinued
0.6047	Remote Similarity	NPD9264	Approved
0.6047	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD9263	Approved
0.6047	Remote Similarity	NPD9267	Approved
0.6043	Remote Similarity	NPD2231	Phase 2
0.6043	Remote Similarity	NPD2235	Phase 2
0.604	Remote Similarity	NPD6800	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD7318	Phase 3
0.6027	Remote Similarity	NPD4618	Approved
0.6027	Remote Similarity	NPD4622	Approved
0.6026	Remote Similarity	NPD3226	Approved
0.6026	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD4110	Phase 3
0.6013	Remote Similarity	NPD1934	Approved
0.6013	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD1511	Approved

Structure

NPC474987 OpenBabel07101718332D 27 27 0 0 0 0 0 0 0 0999 V2000 5.7023 -6.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -6.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 -5.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -5.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -5.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 -4.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -4.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -3.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -5.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -3.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -4.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 -4.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -3.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -2.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 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 -2.7970 -2.1407 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 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 3 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 3 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11639293
ChEMBL	CHEMBL491175
ZINC

Physicochemical Properties

Molecular Weight:	370.29
ALogP:	-2.7856
MLogP:	3.99
XLogP:	9.231
# Rotatable Bonds:	17
Polar Surface Area:	33.37
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	27

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