NPASS Natural Product

Natural Product: NPC471649

Natural Product ID:	NPC471649
Common Name:	(4-Benzylpiperazin-1-Yl)(5-((1E,5Z)-2,6-Dimethylocta-1,5,7-Trienyl)Furan-3-Yl)Methanone
IUPAC Name:	(4-benzylpiperazin-1-yl)-[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]methanone
Synonyms:
Molecular Formula:	C26H32N2O2
Standard InCHIKey:	LHNJCZMEVNRERC-RLUWWLTGSA-N
Standard InCHI:	InChI=1S/C26H32N2O2/c1-4-21(2)9-8-10-22(3)17-25-18-24(20-30-25)26(29)28-15-13-27(14-16-28)19-23-11-6-5-7-12-23/h4-7,9,11-12,17-18,20H,1,8,10,13-16,19H2,2-3H3/b21-9-,22-17+
Canonical SMILES:	C=C/C(=CCC/C(=C/c1occ(c1)C(=O)N1CCN(CC1)Cc1ccccc1)/C)/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
NPO32605	sinularia kavarattiensis	Species	Alcyoniidae	Eukaryota				PMID[24144848]

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
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	59400	nM	24597921
NPT1970	Cell Line	THP-1	Homo sapiens	IC50	=	50900	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	53700	nM	21905738
NPT81	Cell Line	A549	Homo sapiens	IC50	=	50700	nM	DrugMatrix in vitro pharmacology data
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	45300	nM	12880316

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 NPC471649 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	168
0.1-0.2	1622
0.2-0.3	6114
0.3-0.4	6243
0.4-0.5	6731
0.5-0.6	9321
0.6-0.7	670
0.7-0.8	14
0.8-0.85	1
0.85-0.9	2
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9474	High Similarity	NPC471651
0.9444	High Similarity	NPC471647
0.9444	High Similarity	NPC471646
0.8981	High Similarity	NPC471648
0.8623	High Similarity	NPC471650
0.8098	Intermediate Similarity	NPC471652
0.7727	Intermediate Similarity	NPC45389
0.7697	Intermediate Similarity	NPC266425
0.7613	Intermediate Similarity	NPC216149
0.7613	Intermediate Similarity	NPC208170
0.7609	Intermediate Similarity	NPC41216
0.7432	Intermediate Similarity	NPC112937
0.7407	Intermediate Similarity	NPC223873
0.725	Intermediate Similarity	NPC473444
0.725	Intermediate Similarity	NPC26589
0.7107	Intermediate Similarity	NPC307682
0.7059	Intermediate Similarity	NPC133817
0.7059	Intermediate Similarity	NPC476443
0.7	Intermediate Similarity	NPC67345
0.7	Intermediate Similarity	NPC244862
0.697	Remote Similarity	NPC189908
0.6968	Remote Similarity	NPC218323
0.6949	Remote Similarity	NPC70840
0.6949	Remote Similarity	NPC176304
0.6949	Remote Similarity	NPC473245
0.6928	Remote Similarity	NPC296085
0.6923	Remote Similarity	NPC119669
0.6889	Remote Similarity	NPC222524
0.6885	Remote Similarity	NPC116007
0.6862	Remote Similarity	NPC477258
0.6842	Remote Similarity	NPC470708
0.6833	Remote Similarity	NPC476236
0.6833	Remote Similarity	NPC469964
0.6833	Remote Similarity	NPC472474
0.6826	Remote Similarity	NPC71629
0.6813	Remote Similarity	NPC99723
0.6813	Remote Similarity	NPC132308
0.6813	Remote Similarity	NPC27887
0.6811	Remote Similarity	NPC477259
0.6811	Remote Similarity	NPC169387
0.681	Remote Similarity	NPC471653
0.6772	Remote Similarity	NPC283079
0.6759	Remote Similarity	NPC140688
0.6755	Remote Similarity	NPC312525
0.6755	Remote Similarity	NPC217180
0.6753	Remote Similarity	NPC270807
0.6753	Remote Similarity	NPC174915
0.6748	Remote Similarity	NPC471316
0.6748	Remote Similarity	NPC220923
0.6748	Remote Similarity	NPC470707
0.6733	Remote Similarity	NPC205523
0.6728	Remote Similarity	NPC73883
0.6728	Remote Similarity	NPC196609
0.6728	Remote Similarity	NPC196708
0.6728	Remote Similarity	NPC205178
0.6728	Remote Similarity	NPC277042
0.6728	Remote Similarity	NPC136330
0.6728	Remote Similarity	NPC255817
0.6728	Remote Similarity	NPC230698
0.6728	Remote Similarity	NPC251454
0.6721	Remote Similarity	NPC314659
0.6703	Remote Similarity	NPC83511
0.6689	Remote Similarity	NPC45536
0.6687	Remote Similarity	NPC99078
0.6687	Remote Similarity	NPC106606
0.6685	Remote Similarity	NPC186957
0.6685	Remote Similarity	NPC289167
0.6685	Remote Similarity	NPC76433
0.6667	Remote Similarity	NPC469978
0.6667	Remote Similarity	NPC167096
0.6667	Remote Similarity	NPC197335
0.6648	Remote Similarity	NPC135006
0.6648	Remote Similarity	NPC284842
0.6646	Remote Similarity	NPC252107
0.6645	Remote Similarity	NPC26285
0.6626	Remote Similarity	NPC180647
0.6613	Remote Similarity	NPC297647
0.6613	Remote Similarity	NPC87391
0.661	Remote Similarity	NPC153631
0.661	Remote Similarity	NPC471396
0.661	Remote Similarity	NPC254700
0.6601	Remote Similarity	NPC187547
0.6601	Remote Similarity	NPC21831
0.6601	Remote Similarity	NPC206007
0.6596	Remote Similarity	NPC208890
0.6596	Remote Similarity	NPC283207
0.6588	Remote Similarity	NPC324081
0.6579	Remote Similarity	NPC316062
0.6576	Remote Similarity	NPC327005
0.6571	Remote Similarity	NPC301163
0.6568	Remote Similarity	NPC117674
0.6562	Remote Similarity	NPC24228
0.6559	Remote Similarity	NPC473007
0.6558	Remote Similarity	NPC137710
0.655	Remote Similarity	NPC281398
0.6545	Remote Similarity	NPC198401
0.6545	Remote Similarity	NPC225745
0.6541	Remote Similarity	NPC184391
0.6538	Remote Similarity	NPC67978
0.6538	Remote Similarity	NPC314329
0.6538	Remote Similarity	NPC303581
0.6534	Remote Similarity	NPC93653
0.6529	Remote Similarity	NPC93241
0.6529	Remote Similarity	NPC27798
0.6527	Remote Similarity	NPC325857
0.6526	Remote Similarity	NPC473004
0.6512	Remote Similarity	NPC470088
0.651	Remote Similarity	NPC308895
0.6506	Remote Similarity	NPC231572
0.6503	Remote Similarity	NPC470740
0.6503	Remote Similarity	NPC169766
0.65	Remote Similarity	NPC473693
0.65	Remote Similarity	NPC471568
0.65	Remote Similarity	NPC473196
0.6494	Remote Similarity	NPC243704
0.649	Remote Similarity	NPC53953
0.6486	Remote Similarity	NPC270301
0.6485	Remote Similarity	NPC281104
0.6481	Remote Similarity	NPC477645
0.6481	Remote Similarity	NPC136340
0.6474	Remote Similarity	NPC115859
0.6474	Remote Similarity	NPC1848
0.6474	Remote Similarity	NPC79557
0.6471	Remote Similarity	NPC315542
0.6471	Remote Similarity	NPC9373
0.6471	Remote Similarity	NPC102760
0.6471	Remote Similarity	NPC128683
0.6467	Remote Similarity	NPC308267
0.6463	Remote Similarity	NPC29650
0.6456	Remote Similarity	NPC118853
0.6453	Remote Similarity	NPC214239
0.6452	Remote Similarity	NPC54243
0.6452	Remote Similarity	NPC35744
0.6447	Remote Similarity	NPC252004
0.6447	Remote Similarity	NPC292036
0.6446	Remote Similarity	NPC42400
0.6444	Remote Similarity	NPC186617
0.6444	Remote Similarity	NPC231198
0.6444	Remote Similarity	NPC469505
0.6442	Remote Similarity	NPC473982
0.6433	Remote Similarity	NPC263870
0.6429	Remote Similarity	NPC131801
0.6429	Remote Similarity	NPC86469
0.6425	Remote Similarity	NPC469479
0.6424	Remote Similarity	NPC138365
0.6421	Remote Similarity	NPC473008
0.6418	Remote Similarity	NPC269367
0.6414	Remote Similarity	NPC268077
0.6407	Remote Similarity	NPC130976
0.6405	Remote Similarity	NPC28054
0.64	Remote Similarity	NPC144010
0.6398	Remote Similarity	NPC172403
0.6398	Remote Similarity	NPC298884
0.6395	Remote Similarity	NPC233763
0.6387	Remote Similarity	NPC32298
0.6386	Remote Similarity	NPC146872
0.6386	Remote Similarity	NPC469808
0.6378	Remote Similarity	NPC475421
0.6375	Remote Similarity	NPC224657
0.6375	Remote Similarity	NPC2771
0.6374	Remote Similarity	NPC286692
0.6369	Remote Similarity	NPC265181
0.6369	Remote Similarity	NPC26353
0.6369	Remote Similarity	NPC233707
0.6364	Remote Similarity	NPC94280
0.6364	Remote Similarity	NPC193673
0.6364	Remote Similarity	NPC156244
0.6364	Remote Similarity	NPC103947
0.6364	Remote Similarity	NPC159150
0.6364	Remote Similarity	NPC145830
0.6364	Remote Similarity	NPC106247
0.6364	Remote Similarity	NPC328419
0.6364	Remote Similarity	NPC45783
0.6364	Remote Similarity	NPC207971
0.6358	Remote Similarity	NPC59502
0.6358	Remote Similarity	NPC54626
0.6358	Remote Similarity	NPC308799
0.6354	Remote Similarity	NPC35345
0.635	Remote Similarity	NPC198160
0.6347	Remote Similarity	NPC473268
0.6347	Remote Similarity	NPC278832
0.6347	Remote Similarity	NPC64157
0.6346	Remote Similarity	NPC4898
0.6346	Remote Similarity	NPC473969
0.6341	Remote Similarity	NPC38964
0.6335	Remote Similarity	NPC141059
0.6335	Remote Similarity	NPC166979
0.6335	Remote Similarity	NPC174629
0.6333	Remote Similarity	NPC299582
0.6328	Remote Similarity	NPC67654
0.6328	Remote Similarity	NPC24232
0.6325	Remote Similarity	NPC265793
0.6325	Remote Similarity	NPC159786
0.6325	Remote Similarity	NPC96406
0.6324	Remote Similarity	NPC329992
0.6323	Remote Similarity	NPC227660
0.6322	Remote Similarity	NPC469540
0.6322	Remote Similarity	NPC113428
0.6322	Remote Similarity	NPC198427
0.6322	Remote Similarity	NPC469539

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471649 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	657
0.2-0.3	1029
0.3-0.4	1404
0.4-0.5	3001
0.5-0.6	2466
0.6-0.7	436
0.7-0.8	24
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
0.7619	Intermediate Similarity	NPD5262	Discontinued
0.761	Intermediate Similarity	NPD160	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD3140	Approved
0.7468	Intermediate Similarity	NPD3142	Approved
0.7436	Intermediate Similarity	NPD743	Approved
0.7394	Intermediate Similarity	NPD1337	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD3050	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7317	Phase 3
0.7219	Intermediate Similarity	NPD7318	Phase 3
0.7202	Intermediate Similarity	NPD6844	Discontinued
0.72	Intermediate Similarity	NPD5603	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD6040	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD6654	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD4078	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD1670	Discontinued
0.7101	Intermediate Similarity	NPD6279	Approved
0.7101	Intermediate Similarity	NPD6280	Approved
0.7037	Intermediate Similarity	NPD6321	Discontinued
0.7022	Intermediate Similarity	NPD5441	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7190	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2595	Approved
0.7	Intermediate Similarity	NPD2594	Approved
0.6979	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD3446	Phase 1
0.6943	Remote Similarity	NPD6039	Approved
0.6936	Remote Similarity	NPD1309	Phase 2
0.6936	Remote Similarity	NPD1307	Phase 2
0.6931	Remote Similarity	NPD7810	Phase 3
0.6931	Remote Similarity	NPD7811	Phase 3
0.6919	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD7627	Approved
0.6911	Remote Similarity	NPD7626	Approved
0.691	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD7577	Discontinued
0.6897	Remote Similarity	NPD6862	Phase 2
0.6872	Remote Similarity	NPD4503	Phase 2
0.6871	Remote Similarity	NPD3656	Approved
0.6845	Remote Similarity	NPD4466	Phase 1
0.6842	Remote Similarity	NPD5890	Approved
0.6842	Remote Similarity	NPD5889	Approved
0.6831	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD6618	Phase 2
0.6828	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD824	Approved
0.6821	Remote Similarity	NPD5977	Approved
0.6821	Remote Similarity	NPD5978	Approved
0.6805	Remote Similarity	NPD7131	Phase 3
0.68	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD4662	Approved
0.6786	Remote Similarity	NPD4661	Approved
0.6784	Remote Similarity	NPD2592	Discontinued
0.6782	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.678	Remote Similarity	NPD6808	Phase 2
0.6776	Remote Similarity	NPD6382	Discontinued
0.6774	Remote Similarity	NPD5910	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD1880	Phase 3
0.675	Remote Similarity	NPD2245	Discovery
0.6743	Remote Similarity	NPD8005	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD2492	Phase 1
0.6724	Remote Similarity	NPD5967	Approved
0.672	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7291	Discontinued
0.6719	Remote Similarity	NPD5457	Discontinued
0.6707	Remote Similarity	NPD3156	Discontinued
0.6706	Remote Similarity	NPD3869	Phase 3
0.6706	Remote Similarity	NPD3873	Phase 3
0.6706	Remote Similarity	NPD5586	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD3613	Discontinued
0.6704	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD2654	Approved
0.6686	Remote Similarity	NPD2335	Discontinued
0.6686	Remote Similarity	NPD6585	Discontinued
0.6685	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD5186	Approved
0.6685	Remote Similarity	NPD5183	Approved
0.6684	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5192	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD5564	Approved
0.6647	Remote Similarity	NPD6748	Discontinued
0.6646	Remote Similarity	NPD6380	Phase 1
0.6646	Remote Similarity	NPD2987	Approved
0.6646	Remote Similarity	NPD3693	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD2990	Approved
0.6645	Remote Similarity	NPD518	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD5297	Approved
0.6623	Remote Similarity	NPD2423	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD6293	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD3295	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD6146	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD5313	Approved
0.6593	Remote Similarity	NPD5312	Approved
0.6591	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD44	Approved
0.6587	Remote Similarity	NPD6364	Approved
0.6582	Remote Similarity	NPD4465	Phase 2
0.6582	Remote Similarity	NPD4467	Phase 2
0.6582	Remote Similarity	NPD4098	Discontinued
0.6578	Remote Similarity	NPD3863	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD4515	Suspended
0.6573	Remote Similarity	NPD3861	Approved
0.6573	Remote Similarity	NPD2904	Discontinued
0.6573	Remote Similarity	NPD3862	Approved
0.657	Remote Similarity	NPD4124	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD1420	Approved
0.6561	Remote Similarity	NPD1421	Approved
0.6552	Remote Similarity	NPD6386	Approved
0.6552	Remote Similarity	NPD6385	Approved
0.6548	Remote Similarity	NPD8161	Suspended
0.6546	Remote Similarity	NPD8164	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD7713	Phase 3
0.6543	Remote Similarity	NPD7693	Approved
0.6541	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5746	Approved
0.6519	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD2248	Approved
0.6519	Remote Similarity	NPD6894	Phase 1
0.6519	Remote Similarity	NPD2246	Approved
0.6515	Remote Similarity	NPD7043	Discontinued
0.6508	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD4258	Approved
0.6508	Remote Similarity	NPD4259	Approved
0.6506	Remote Similarity	NPD1725	Approved
0.6505	Remote Similarity	NPD7281	Phase 3
0.6505	Remote Similarity	NPD7280	Phase 3
0.6503	Remote Similarity	NPD6020	Phase 2
0.65	Remote Similarity	NPD4166	Phase 2
0.6494	Remote Similarity	NPD2486	Discontinued
0.6485	Remote Similarity	NPD2567	Approved
0.6485	Remote Similarity	NPD2569	Approved
0.6484	Remote Similarity	NPD3366	Approved
0.6477	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD5515	Phase 2
0.6474	Remote Similarity	NPD5625	Phase 3
0.6474	Remote Similarity	NPD3447	Discontinued
0.6474	Remote Similarity	NPD5626	Phase 3
0.6474	Remote Similarity	NPD5624	Phase 3
0.6474	Remote Similarity	NPD3294	Phase 2
0.6468	Remote Similarity	NPD6567	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD2344	Approved
0.6467	Remote Similarity	NPD3885	Approved
0.6465	Remote Similarity	NPD4130	Phase 3
0.6464	Remote Similarity	NPD2388	Discontinued
0.6463	Remote Similarity	NPD4618	Approved
0.6463	Remote Similarity	NPD4622	Approved
0.6462	Remote Similarity	NPD4496	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.646	Remote Similarity	NPD6832	Phase 2
0.6458	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD5293	Phase 2
0.645	Remote Similarity	NPD5481	Discontinued
0.6448	Remote Similarity	NPD2822	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD2247	Approved
0.6444	Remote Similarity	NPD2249	Approved
0.6442	Remote Similarity	NPD4474	Approved
0.6442	Remote Similarity	NPD5745	Approved
0.6442	Remote Similarity	NPD4475	Approved
0.6436	Remote Similarity	NPD3154	Approved
0.6436	Remote Similarity	NPD3153	Approved
0.6429	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7045	Clinical (unspecified phase)
0.642	Remote Similarity	NPD7248	Discontinued
0.642	Remote Similarity	NPD5163	Phase 2
0.6418	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD1212	Approved
0.6406	Remote Similarity	NPD6181	Discontinued
0.6402	Remote Similarity	NPD6089	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD6720	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD5688	Approved
0.6386	Remote Similarity	NPD5689	Approved
0.6383	Remote Similarity	NPD6853	Approved
0.6383	Remote Similarity	NPD6851	Approved
0.638	Remote Similarity	NPD5718	Phase 2
0.638	Remote Similarity	NPD3374	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD4911	Discontinued
0.6369	Remote Similarity	NPD1471	Phase 3
0.6369	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD4981	Phase 2
0.6364	Remote Similarity	NPD6478	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7109	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4201	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD7110	Phase 1
0.6359	Remote Similarity	NPD7177	Discontinued
0.6359	Remote Similarity	NPD5071	Phase 2
0.6358	Remote Similarity	NPD6890	Discontinued
0.6358	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD2680	Approved
0.6354	Remote Similarity	NPD7484	Phase 3
0.6354	Remote Similarity	NPD2681	Approved
0.6354	Remote Similarity	NPD7126	Discontinued
0.6354	Remote Similarity	NPD7485	Phase 3

Structure

NPC471649 OpenBabel07101719132D 30 32 0 0 0 0 0 0 0 0999 V2000 -5.4280 -2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -3.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 -2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 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 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 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 4 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 21 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 28 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 24 26 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72543912
ChEMBL	CHEMBL3087065
ZINC

Physicochemical Properties

Molecular Weight:	404.25
ALogP:	2.1362
MLogP:	3.88
XLogP:	6.504
# Rotatable Bonds:	11
Polar Surface Area:	36.69
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	30

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