NPASS Natural Product

Natural Product: NPC469453

Natural Product ID:	NPC469453
Common Name:	8'-Acetoxy-5's-Hydroxyumbelliprenin
IUPAC Name:	[(6E,8S,10E)-8-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-5-yl] acetate
Synonyms:
Molecular Formula:	C26H32O6
Standard InCHIKey:	GPZNNGDJDDVSLA-JWINZSDRSA-N
Standard InCHI:	InChI=1S/C26H32O6/c1-17(2)6-10-24(31-20(5)27)19(4)15-22(28)14-18(3)12-13-30-23-9-7-21-8-11-26(29)32-25(21)16-23/h6-9,11-12,15-16,22,24,28H,10,13-14H2,1-5H3/b18-12+,19-15+/t22-,24?/m0/s1
Canonical SMILES:	CC(=O)OC(/C(=C/[C@H](C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)O)/C)CC=C(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
NPO10996	Ferula assa-foetida	Species	Apiaceae	Eukaryota				PMID[19691312]

Biological Activity

Activity Type	# Activity
IC50	7
Others	1

Activity Type	# Activity
Cell Line	5
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	20	ug/ml	22705020
NPT1031	Cell Line	Ca9-22	Homo sapiens	IC50	=	14.23	ug/ml	DrugMatrix in vivo data: Pathology
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	20	ug/ml	9358635
NPT2	Others	Unspecified		IC50	=	9.82	ug/ml	19114678
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	15.59	ug/ml	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	>	20	ug/ml	23743282
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	0.81	ug/ml	26135471
NPT742	Organism	Influenza A virus	Influenza A virus	IC90	=	1.56	ug/ml	18440233

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 NPC469453 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	185
0.1-0.2	934
0.2-0.3	2437
0.3-0.4	5953
0.4-0.5	7397
0.5-0.6	2887
0.6-0.7	5230
0.7-0.8	5315
0.8-0.85	350
0.85-0.9	154
0.9-0.95	41
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9917	High Similarity	NPC224774
0.9917	High Similarity	NPC258567
0.9917	High Similarity	NPC121740
0.96	High Similarity	NPC272650
0.96	High Similarity	NPC267336
0.952	High Similarity	NPC113098
0.9449	High Similarity	NPC31849
0.9444	High Similarity	NPC29734
0.9339	High Similarity	NPC163200
0.9339	High Similarity	NPC180006
0.9339	High Similarity	NPC235190
0.9297	High Similarity	NPC469449
0.9297	High Similarity	NPC2363
0.9231	High Similarity	NPC38099
0.9231	High Similarity	NPC26954
0.9225	High Similarity	NPC326600
0.9225	High Similarity	NPC204353
0.9225	High Similarity	NPC50896
0.9219	High Similarity	NPC194277
0.918	High Similarity	NPC302107
0.9174	High Similarity	NPC298796
0.9174	High Similarity	NPC281356
0.9134	High Similarity	NPC474289
0.9127	High Similarity	NPC243688
0.9113	High Similarity	NPC109675
0.9113	High Similarity	NPC273772
0.9106	High Similarity	NPC187868
0.9106	High Similarity	NPC52247
0.9098	High Similarity	NPC247553
0.9091	High Similarity	NPC151946
0.9091	High Similarity	NPC152306
0.9091	High Similarity	NPC279573
0.9091	High Similarity	NPC265547
0.9077	High Similarity	NPC224475
0.9077	High Similarity	NPC180716
0.9077	High Similarity	NPC62366
0.9077	High Similarity	NPC213173
0.9055	High Similarity	NPC185066
0.904	High Similarity	NPC73413
0.904	High Similarity	NPC27671
0.904	High Similarity	NPC201667
0.9015	High Similarity	NPC471068
0.9015	High Similarity	NPC471069
0.9015	High Similarity	NPC155963
0.9015	High Similarity	NPC131198
0.9008	High Similarity	NPC472525
0.9	High Similarity	NPC163557
0.8992	High Similarity	NPC250727
0.8984	High Similarity	NPC168710
0.8968	High Similarity	NPC244495
0.8968	High Similarity	NPC93219
0.896	High Similarity	NPC472518
0.8955	High Similarity	NPC195357
0.8955	High Similarity	NPC152771
0.8947	High Similarity	NPC471070
0.8947	High Similarity	NPC471071
0.8947	High Similarity	NPC211110
0.8947	High Similarity	NPC43500
0.8947	High Similarity	NPC164148
0.8947	High Similarity	NPC471072
0.8943	High Similarity	NPC31314
0.8943	High Similarity	NPC193193
0.8934	High Similarity	NPC96705
0.8926	High Similarity	NPC128633
0.8915	High Similarity	NPC32463
0.8906	High Similarity	NPC472519
0.8881	High Similarity	NPC312881
0.888	High Similarity	NPC248429
0.888	High Similarity	NPC96286
0.8872	High Similarity	NPC184861
0.8872	High Similarity	NPC294456
0.8872	High Similarity	NPC225106
0.8872	High Similarity	NPC212124
0.8872	High Similarity	NPC281014
0.8872	High Similarity	NPC153818
0.8872	High Similarity	NPC232246
0.8855	High Similarity	NPC241165
0.8855	High Similarity	NPC1220
0.8855	High Similarity	NPC291551
0.8855	High Similarity	NPC141822
0.8855	High Similarity	NPC142563
0.8855	High Similarity	NPC205797
0.8819	High Similarity	NPC202594
0.8819	High Similarity	NPC168259
0.8819	High Similarity	NPC471828
0.8819	High Similarity	NPC232692
0.8819	High Similarity	NPC471827
0.8815	High Similarity	NPC287286
0.8815	High Similarity	NPC300611
0.8815	High Similarity	NPC138149
0.881	High Similarity	NPC315807
0.8806	High Similarity	NPC35501
0.8806	High Similarity	NPC47040
0.8806	High Similarity	NPC278600
0.8806	High Similarity	NPC144512
0.8806	High Similarity	NPC137262
0.8806	High Similarity	NPC37428
0.88	High Similarity	NPC144418
0.8797	High Similarity	NPC224543
0.8797	High Similarity	NPC103409
0.8797	High Similarity	NPC188380
0.8797	High Similarity	NPC78746
0.8788	High Similarity	NPC98179
0.8788	High Similarity	NPC253574
0.8779	High Similarity	NPC14248
0.8769	High Similarity	NPC80170
0.8769	High Similarity	NPC19242
0.876	High Similarity	NPC219923
0.876	High Similarity	NPC199204
0.8759	High Similarity	NPC471824
0.875	High Similarity	NPC101894
0.875	High Similarity	NPC234109
0.875	High Similarity	NPC20631
0.875	High Similarity	NPC188327
0.875	High Similarity	NPC93640
0.8722	High Similarity	NPC33986
0.872	High Similarity	NPC319378
0.8712	High Similarity	NPC318400
0.8712	High Similarity	NPC471910
0.8712	High Similarity	NPC222036
0.8712	High Similarity	NPC469965
0.8712	High Similarity	NPC133956
0.8712	High Similarity	NPC7526
0.8712	High Similarity	NPC296624
0.8712	High Similarity	NPC207002
0.8712	High Similarity	NPC167111
0.8696	High Similarity	NPC469701
0.8686	High Similarity	NPC229916
0.8686	High Similarity	NPC138212
0.8676	High Similarity	NPC215512
0.8676	High Similarity	NPC476442
0.8661	High Similarity	NPC290605
0.8661	High Similarity	NPC154176
0.8661	High Similarity	NPC173350
0.8661	High Similarity	NPC50720
0.8647	High Similarity	NPC195343
0.8647	High Similarity	NPC92830
0.8647	High Similarity	NPC319859
0.8647	High Similarity	NPC47163
0.8647	High Similarity	NPC55149
0.8647	High Similarity	NPC100986
0.8647	High Similarity	NPC18804
0.8647	High Similarity	NPC267412
0.8647	High Similarity	NPC84894
0.8647	High Similarity	NPC260265
0.8647	High Similarity	NPC307412
0.8647	High Similarity	NPC131950
0.8647	High Similarity	NPC74655
0.8647	High Similarity	NPC198381
0.8647	High Similarity	NPC166672
0.8647	High Similarity	NPC287182
0.8647	High Similarity	NPC164269
0.8647	High Similarity	NPC127888
0.8636	High Similarity	NPC281558
0.8636	High Similarity	NPC5423
0.8618	High Similarity	NPC33717
0.8607	High Similarity	NPC235250
0.8605	High Similarity	NPC471826
0.8594	High Similarity	NPC291899
0.8593	High Similarity	NPC306365
0.8583	High Similarity	NPC257188
0.8583	High Similarity	NPC150214
0.8583	High Similarity	NPC13007
0.8582	High Similarity	NPC61499
0.8582	High Similarity	NPC281241
0.8582	High Similarity	NPC471909
0.8582	High Similarity	NPC86892
0.8582	High Similarity	NPC471625
0.8582	High Similarity	NPC469675
0.8582	High Similarity	NPC472424
0.8571	High Similarity	NPC241341
0.8571	High Similarity	NPC233018
0.8571	High Similarity	NPC36437
0.8571	High Similarity	NPC476347
0.8561	High Similarity	NPC475719
0.8561	High Similarity	NPC101255
0.8561	High Similarity	NPC85624
0.8561	High Similarity	NPC226722
0.8561	High Similarity	NPC43716
0.854	High Similarity	NPC310370
0.854	High Similarity	NPC155552
0.854	High Similarity	NPC183642
0.8529	High Similarity	NPC13067
0.8519	High Similarity	NPC476455
0.8519	High Similarity	NPC177281
0.8519	High Similarity	NPC223616
0.8519	High Similarity	NPC55615
0.8519	High Similarity	NPC471630
0.8519	High Similarity	NPC283331
0.8519	High Similarity	NPC283019
0.8519	High Similarity	NPC149320
0.8519	High Similarity	NPC317045
0.8519	High Similarity	NPC160727
0.8519	High Similarity	NPC246177
0.8519	High Similarity	NPC128529
0.8516	High Similarity	NPC76465
0.8516	High Similarity	NPC38761
0.8511	High Similarity	NPC187398
0.8511	High Similarity	NPC169510
0.8511	High Similarity	NPC476348

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469453 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	195
0.1-0.2	779
0.2-0.3	1652
0.3-0.4	2527
0.4-0.5	1976
0.5-0.6	1209
0.6-0.7	628
0.7-0.8	184
0.8-0.85	6
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9106	High Similarity	NPD422	Phase 1
0.8855	High Similarity	NPD5124	Phase 1
0.8855	High Similarity	NPD5123	Clinical (unspecified phase)
0.8626	High Similarity	NPD6859	Clinical (unspecified phase)
0.854	High Similarity	NPD1652	Phase 2
0.8333	Intermediate Similarity	NPD1548	Phase 1
0.8195	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1653	Approved
0.8168	Intermediate Similarity	NPD3225	Approved
0.806	Intermediate Similarity	NPD4908	Phase 1
0.8017	Intermediate Similarity	NPD9697	Approved
0.797	Intermediate Similarity	NPD2797	Approved
0.7958	Intermediate Similarity	NPD3750	Approved
0.7951	Intermediate Similarity	NPD3134	Approved
0.7941	Intermediate Similarity	NPD1296	Phase 2
0.7941	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD1091	Approved
0.7939	Intermediate Similarity	NPD1610	Phase 2
0.7929	Intermediate Similarity	NPD1551	Phase 2
0.7917	Intermediate Similarity	NPD6799	Approved
0.7886	Intermediate Similarity	NPD1358	Approved
0.7879	Intermediate Similarity	NPD9717	Approved
0.7877	Intermediate Similarity	NPD5403	Approved
0.7863	Intermediate Similarity	NPD3496	Discontinued
0.7857	Intermediate Similarity	NPD7033	Discontinued
0.7852	Intermediate Similarity	NPD6801	Discontinued
0.7832	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD1549	Phase 2
0.781	Intermediate Similarity	NPD3268	Approved
0.7801	Intermediate Similarity	NPD2796	Approved
0.78	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD6832	Phase 2
0.7785	Intermediate Similarity	NPD7411	Suspended
0.7763	Intermediate Similarity	NPD7075	Discontinued
0.7762	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD290	Approved
0.774	Intermediate Similarity	NPD5401	Approved
0.773	Intermediate Similarity	NPD3748	Approved
0.7717	Intermediate Similarity	NPD5535	Approved
0.7708	Intermediate Similarity	NPD4628	Phase 3
0.7704	Intermediate Similarity	NPD1203	Approved
0.7698	Intermediate Similarity	NPD1613	Approved
0.7698	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD7768	Phase 2
0.7692	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD7819	Suspended
0.7681	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7652	Intermediate Similarity	NPD1778	Approved
0.7643	Intermediate Similarity	NPD4340	Discontinued
0.7619	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD3027	Phase 3
0.7606	Intermediate Similarity	NPD1510	Phase 2
0.76	Intermediate Similarity	NPD6599	Discontinued
0.7578	Intermediate Similarity	NPD7843	Approved
0.7571	Intermediate Similarity	NPD1240	Approved
0.7556	Intermediate Similarity	NPD4749	Approved
0.7554	Intermediate Similarity	NPD6798	Discontinued
0.754	Intermediate Similarity	NPD2684	Approved
0.7533	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD4626	Approved
0.7518	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD6355	Discontinued
0.7516	Intermediate Similarity	NPD5402	Approved
0.75	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD9545	Approved
0.7483	Intermediate Similarity	NPD6667	Approved
0.7483	Intermediate Similarity	NPD4308	Phase 3
0.7483	Intermediate Similarity	NPD6666	Approved
0.7483	Intermediate Similarity	NPD4380	Phase 2
0.7468	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD1607	Approved
0.7447	Intermediate Similarity	NPD4060	Phase 1
0.7445	Intermediate Similarity	NPD3266	Approved
0.7445	Intermediate Similarity	NPD3267	Approved
0.7444	Intermediate Similarity	NPD5691	Approved
0.7438	Intermediate Similarity	NPD5844	Phase 1
0.7432	Intermediate Similarity	NPD7213	Phase 3
0.7432	Intermediate Similarity	NPD7212	Phase 2
0.7429	Intermediate Similarity	NPD1048	Approved
0.741	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD7157	Approved
0.7403	Intermediate Similarity	NPD3817	Phase 2
0.7403	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD920	Approved
0.7397	Intermediate Similarity	NPD1243	Approved
0.7391	Intermediate Similarity	NPD1019	Discontinued
0.7385	Intermediate Similarity	NPD1241	Discontinued
0.7383	Intermediate Similarity	NPD7447	Phase 1
0.7379	Intermediate Similarity	NPD6005	Phase 3
0.7379	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD6004	Phase 3
0.7379	Intermediate Similarity	NPD5763	Approved
0.7379	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD6002	Phase 3
0.7379	Intermediate Similarity	NPD5762	Approved
0.7376	Intermediate Similarity	NPD6233	Phase 2
0.7372	Intermediate Similarity	NPD8651	Approved
0.7368	Intermediate Similarity	NPD1894	Discontinued
0.7365	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD4625	Phase 3
0.7339	Intermediate Similarity	NPD940	Approved
0.7339	Intermediate Similarity	NPD846	Approved
0.7338	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD2861	Phase 2
0.7338	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2424	Discontinued
0.7324	Intermediate Similarity	NPD4140	Approved
0.7319	Intermediate Similarity	NPD6362	Approved
0.731	Intermediate Similarity	NPD2935	Discontinued
0.7305	Intermediate Similarity	NPD411	Approved
0.7292	Intermediate Similarity	NPD7097	Phase 1
0.7273	Intermediate Similarity	NPD230	Phase 1
0.7273	Intermediate Similarity	NPD1934	Approved
0.7273	Intermediate Similarity	NPD447	Suspended
0.7273	Intermediate Similarity	NPD6671	Approved
0.7273	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD7266	Discontinued
0.7254	Intermediate Similarity	NPD4062	Phase 3
0.725	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD968	Approved
0.7244	Intermediate Similarity	NPD3882	Suspended
0.7241	Intermediate Similarity	NPD2799	Discontinued
0.7226	Intermediate Similarity	NPD2801	Approved
0.7222	Intermediate Similarity	NPD7054	Approved
0.7222	Intermediate Similarity	NPD6653	Approved
0.7222	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD9493	Approved
0.7214	Intermediate Similarity	NPD3018	Phase 2
0.7206	Intermediate Similarity	NPD3847	Discontinued
0.7203	Intermediate Similarity	NPD4307	Phase 2
0.72	Intermediate Similarity	NPD1511	Approved
0.7197	Intermediate Similarity	NPD3749	Approved
0.7192	Intermediate Similarity	NPD6100	Approved
0.7192	Intermediate Similarity	NPD6099	Approved
0.7179	Intermediate Similarity	NPD4288	Approved
0.7178	Intermediate Similarity	NPD7472	Approved
0.7176	Intermediate Similarity	NPD821	Approved
0.7174	Intermediate Similarity	NPD3685	Discontinued
0.716	Intermediate Similarity	NPD3818	Discontinued
0.7153	Intermediate Similarity	NPD1535	Discovery
0.7152	Intermediate Similarity	NPD2534	Approved
0.7152	Intermediate Similarity	NPD2532	Approved
0.7152	Intermediate Similarity	NPD7549	Discontinued
0.7152	Intermediate Similarity	NPD2533	Approved
0.7117	Intermediate Similarity	NPD7286	Phase 2
0.7113	Intermediate Similarity	NPD7095	Approved
0.7113	Intermediate Similarity	NPD5163	Phase 2
0.7105	Intermediate Similarity	NPD1512	Approved
0.7101	Intermediate Similarity	NPD1608	Approved
0.7101	Intermediate Similarity	NPD1481	Phase 2
0.7091	Intermediate Similarity	NPD7251	Discontinued
0.7091	Intermediate Similarity	NPD6559	Discontinued
0.7089	Intermediate Similarity	NPD6971	Discontinued
0.7078	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD7074	Phase 3
0.7063	Intermediate Similarity	NPD7199	Phase 2
0.7063	Intermediate Similarity	NPD2313	Discontinued
0.7059	Intermediate Similarity	NPD5585	Approved
0.7051	Intermediate Similarity	NPD37	Approved
0.705	Intermediate Similarity	NPD2982	Phase 2
0.705	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD2983	Phase 2
0.7048	Intermediate Similarity	NPD7808	Phase 3
0.7048	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD919	Approved
0.7042	Intermediate Similarity	NPD2614	Approved
0.7039	Intermediate Similarity	NPD3536	Discontinued
0.7037	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD6166	Phase 2
0.7034	Intermediate Similarity	NPD1933	Approved
0.703	Intermediate Similarity	NPD5953	Discontinued
0.703	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD6797	Phase 2
0.7025	Intermediate Similarity	NPD4965	Approved
0.7025	Intermediate Similarity	NPD4966	Approved
0.7025	Intermediate Similarity	NPD4967	Phase 2
0.7021	Intermediate Similarity	NPD3691	Phase 2
0.7021	Intermediate Similarity	NPD3690	Phase 2
0.7021	Intermediate Similarity	NPD5647	Approved
0.702	Intermediate Similarity	NPD7440	Discontinued
0.7019	Intermediate Similarity	NPD7229	Phase 3
0.7013	Intermediate Similarity	NPD3687	Approved
0.7013	Intermediate Similarity	NPD3686	Approved
0.7006	Intermediate Similarity	NPD8455	Phase 2
0.7	Intermediate Similarity	NPD3892	Phase 2
0.6993	Remote Similarity	NPD3180	Approved
0.6993	Remote Similarity	NPD3179	Approved
0.6993	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6273	Approved
0.6986	Remote Similarity	NPD6651	Approved

Structure

NPC469453 OpenBabel07101718322D 32 33 0 0 1 0 0 0 0 0999 V2000 -7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 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 -0.0000 -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 -7.7942 5.5000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 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 -6.0622 2.5000 0.0000 C 0 0 1 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 -7.7942 4.5000 0.0000 C 0 0 3 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 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 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 19 24 1 0 0 0 0 20 27 2 0 0 0 0 20 31 1 0 0 0 0 21 25 2 0 0 0 0 22 28 1 1 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46882953
ChEMBL	CHEMBL1079138
ZINC

Physicochemical Properties

Molecular Weight:	440.22
ALogP:	3.1878
MLogP:	3.66
XLogP:	4.42
# Rotatable Bonds:	17
Polar Surface Area:	82.06
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	32

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