NPASS Natural Product

Natural Product: NPC475097

Natural Product ID:	NPC475097
Common Name:	Panganensine X
IUPAC Name:
Synonyms:	Panganensine X; Panganensine Y
Molecular Formula:	C38H46N4O2
Standard InCHIKey:	HGFWIBWREQOSGO-OUUFCKQJSA-N
Standard InCHI:	InChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21-22,24-25,27-28,33-36,39-40,43-44H,1,10-13,15-17,19-20H2,2H3/t21?,22?,24-,25+,27+,28+,33-,34+,35-,36+,37-,38+/m1/s1
Canonical SMILES:	C=CC1CN2CC[C@]34[C@H]2C[C@H]1[C@H](CO)[C@H]3Nc1c4cc(cc1)C(C1=CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3Nc1c4cccc1)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
NPO3610	Strychnos panganensis	Species	Loganiaceae	Eukaryota				PMID[12398531]

Biological Activity

Activity Type	# Activity
IC50	6
Others	6

Activity Type	# Activity
Organism	12

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12900	nM	19425589
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	14900	nM	19425589
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	26100	nM	10969993
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	68200	nM	23558238
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10400	nM	DrugMatrix in vivo data: Biochemistry
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	13500	nM	15974609
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	85800	nM	10.6019/CHEMBL1201861
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	78700	nM	10.6019/CHEMBL1201861
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	17000	nM	26832222
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	17400	nM	26774924
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	43700	nM	15043407
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	34800	nM	26917219

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 NPC475097 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	236
0.1-0.2	1230
0.2-0.3	5544
0.3-0.4	17162
0.4-0.5	4148
0.5-0.6	2144
0.6-0.7	367
0.7-0.8	52
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8735	High Similarity	NPC473880
0.8718	High Similarity	NPC264589
0.8623	High Similarity	NPC473743
0.8545	High Similarity	NPC475420
0.8385	Intermediate Similarity	NPC475763
0.8198	Intermediate Similarity	NPC320147
0.7978	Intermediate Similarity	NPC476095
0.7889	Intermediate Similarity	NPC285841
0.7831	Intermediate Similarity	NPC206592
0.7778	Intermediate Similarity	NPC99632
0.7778	Intermediate Similarity	NPC282339
0.7753	Intermediate Similarity	NPC286994
0.7742	Intermediate Similarity	NPC162440
0.772	Intermediate Similarity	NPC475422
0.7708	Intermediate Similarity	NPC87755
0.7692	Intermediate Similarity	NPC475602
0.7651	Intermediate Similarity	NPC469740
0.7644	Intermediate Similarity	NPC329833
0.76	Intermediate Similarity	NPC63047
0.76	Intermediate Similarity	NPC475248
0.759	Intermediate Similarity	NPC469735
0.7582	Intermediate Similarity	NPC52262
0.7572	Intermediate Similarity	NPC469741
0.747	Intermediate Similarity	NPC311330
0.7439	Intermediate Similarity	NPC243162
0.7414	Intermediate Similarity	NPC309531
0.7414	Intermediate Similarity	NPC472102
0.7414	Intermediate Similarity	NPC225319
0.7391	Intermediate Similarity	NPC307396
0.7353	Intermediate Similarity	NPC318086
0.7289	Intermediate Similarity	NPC22082
0.7289	Intermediate Similarity	NPC186284
0.7287	Intermediate Similarity	NPC276430
0.7273	Intermediate Similarity	NPC126066
0.7273	Intermediate Similarity	NPC472117
0.7257	Intermediate Similarity	NPC36495
0.716	Intermediate Similarity	NPC472103
0.712	Intermediate Similarity	NPC218594
0.712	Intermediate Similarity	NPC99043
0.7119	Intermediate Similarity	NPC248117
0.7092	Intermediate Similarity	NPC52801
0.7081	Intermediate Similarity	NPC145754
0.7062	Intermediate Similarity	NPC193410
0.7056	Intermediate Similarity	NPC279527
0.7056	Intermediate Similarity	NPC214960
0.7045	Intermediate Similarity	NPC477156
0.7045	Intermediate Similarity	NPC477157
0.7035	Intermediate Similarity	NPC212799
0.7024	Intermediate Similarity	NPC130251
0.7011	Intermediate Similarity	NPC203202
0.7011	Intermediate Similarity	NPC264482
0.7006	Intermediate Similarity	NPC61013
0.7006	Intermediate Similarity	NPC123241
0.7005	Intermediate Similarity	NPC19679
0.7005	Intermediate Similarity	NPC256288
0.7	Intermediate Similarity	NPC471950
0.7	Intermediate Similarity	NPC472106
0.7	Intermediate Similarity	NPC471945
0.6995	Remote Similarity	NPC242269
0.6995	Remote Similarity	NPC251212
0.6995	Remote Similarity	NPC214626
0.6995	Remote Similarity	NPC139085
0.6983	Remote Similarity	NPC472120
0.6983	Remote Similarity	NPC472101
0.6978	Remote Similarity	NPC472118
0.6968	Remote Similarity	NPC2933
0.6968	Remote Similarity	NPC97584
0.6966	Remote Similarity	NPC276085
0.6965	Remote Similarity	NPC471946
0.6965	Remote Similarity	NPC471951
0.6947	Remote Similarity	NPC229484
0.6931	Remote Similarity	NPC259626
0.6919	Remote Similarity	NPC116519
0.6915	Remote Similarity	NPC475259
0.6911	Remote Similarity	NPC292675
0.691	Remote Similarity	NPC222029
0.6895	Remote Similarity	NPC473615
0.6889	Remote Similarity	NPC293458
0.6884	Remote Similarity	NPC477179
0.6882	Remote Similarity	NPC301760
0.685	Remote Similarity	NPC477181
0.685	Remote Similarity	NPC477180
0.685	Remote Similarity	NPC477178
0.685	Remote Similarity	NPC254850
0.6837	Remote Similarity	NPC90967
0.6833	Remote Similarity	NPC68650
0.6832	Remote Similarity	NPC470491
0.6831	Remote Similarity	NPC223595
0.6831	Remote Similarity	NPC224970
0.6831	Remote Similarity	NPC167724
0.6821	Remote Similarity	NPC221687
0.6818	Remote Similarity	NPC154602
0.6816	Remote Similarity	NPC477173
0.6816	Remote Similarity	NPC470490
0.6816	Remote Similarity	NPC477174
0.68	Remote Similarity	NPC109787
0.6796	Remote Similarity	NPC85651
0.6793	Remote Similarity	NPC280548
0.6791	Remote Similarity	NPC186669
0.6788	Remote Similarity	NPC105055
0.6788	Remote Similarity	NPC22689
0.6788	Remote Similarity	NPC95783
0.6786	Remote Similarity	NPC473375
0.6786	Remote Similarity	NPC97100
0.6782	Remote Similarity	NPC472100
0.6782	Remote Similarity	NPC470488
0.6774	Remote Similarity	NPC189812
0.6774	Remote Similarity	NPC329688
0.6771	Remote Similarity	NPC181928
0.6765	Remote Similarity	NPC475359
0.6765	Remote Similarity	NPC191817
0.6755	Remote Similarity	NPC6974
0.6751	Remote Similarity	NPC229332
0.6751	Remote Similarity	NPC232130
0.6722	Remote Similarity	NPC113946
0.6721	Remote Similarity	NPC470508
0.6708	Remote Similarity	NPC475915
0.6705	Remote Similarity	NPC469537
0.6703	Remote Similarity	NPC472121
0.6703	Remote Similarity	NPC286871
0.6703	Remote Similarity	NPC16667
0.6702	Remote Similarity	NPC472294
0.6702	Remote Similarity	NPC260075
0.6701	Remote Similarity	NPC128582
0.6699	Remote Similarity	NPC477714
0.6697	Remote Similarity	NPC469722
0.6685	Remote Similarity	NPC285381
0.6651	Remote Similarity	NPC477715
0.6649	Remote Similarity	NPC159963
0.6648	Remote Similarity	NPC477158
0.6636	Remote Similarity	NPC301501
0.6631	Remote Similarity	NPC472123
0.663	Remote Similarity	NPC104345
0.6629	Remote Similarity	NPC243756
0.6617	Remote Similarity	NPC471512
0.6616	Remote Similarity	NPC303214
0.6612	Remote Similarity	NPC176983
0.6593	Remote Similarity	NPC67056
0.6582	Remote Similarity	NPC25401
0.6582	Remote Similarity	NPC203628
0.6573	Remote Similarity	NPC162748
0.6566	Remote Similarity	NPC34717
0.6564	Remote Similarity	NPC173028
0.6564	Remote Similarity	NPC65215
0.6562	Remote Similarity	NPC472109
0.6562	Remote Similarity	NPC472110
0.6559	Remote Similarity	NPC33507
0.6556	Remote Similarity	NPC478076
0.6547	Remote Similarity	NPC469452
0.6544	Remote Similarity	NPC223242
0.6536	Remote Similarity	NPC66936
0.6535	Remote Similarity	NPC232600
0.6532	Remote Similarity	NPC469450
0.6531	Remote Similarity	NPC5630
0.6526	Remote Similarity	NPC326575
0.6513	Remote Similarity	NPC14994
0.6513	Remote Similarity	NPC317030
0.6513	Remote Similarity	NPC204565
0.6508	Remote Similarity	NPC469726
0.6508	Remote Similarity	NPC329338
0.6505	Remote Similarity	NPC314957
0.6502	Remote Similarity	NPC471436
0.65	Remote Similarity	NPC122106
0.6489	Remote Similarity	NPC329932
0.6485	Remote Similarity	NPC475489
0.6484	Remote Similarity	NPC285469
0.6484	Remote Similarity	NPC139373
0.6477	Remote Similarity	NPC477159
0.6477	Remote Similarity	NPC139291
0.6477	Remote Similarity	NPC472108
0.6474	Remote Similarity	NPC476441
0.6473	Remote Similarity	NPC469451
0.6471	Remote Similarity	NPC201700
0.6462	Remote Similarity	NPC474707
0.6458	Remote Similarity	NPC300688
0.6457	Remote Similarity	NPC477155
0.6456	Remote Similarity	NPC477065
0.6455	Remote Similarity	NPC285622
0.6455	Remote Similarity	NPC34508
0.6448	Remote Similarity	NPC469428
0.6447	Remote Similarity	NPC473298
0.6445	Remote Similarity	NPC183407
0.644	Remote Similarity	NPC68354
0.644	Remote Similarity	NPC59269
0.6439	Remote Similarity	NPC470489
0.6432	Remote Similarity	NPC473178
0.6432	Remote Similarity	NPC474177
0.6429	Remote Similarity	NPC207726
0.6421	Remote Similarity	NPC275305
0.6421	Remote Similarity	NPC37423
0.6414	Remote Similarity	NPC470483
0.6413	Remote Similarity	NPC151171
0.6407	Remote Similarity	NPC252794
0.6406	Remote Similarity	NPC215795
0.6406	Remote Similarity	NPC176199
0.6404	Remote Similarity	NPC127178
0.64	Remote Similarity	NPC133366
0.6394	Remote Similarity	NPC223791
0.6394	Remote Similarity	NPC107077
0.6393	Remote Similarity	NPC29285

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475097 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	158
0.1-0.2	532
0.2-0.3	878
0.3-0.4	1620
0.4-0.5	3620
0.5-0.6	2109
0.6-0.7	235
0.7-0.8	6
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.811	Intermediate Similarity	NPD8401	Approved
0.811	Intermediate Similarity	NPD8402	Approved
0.811	Intermediate Similarity	NPD8400	Approved
0.7287	Intermediate Similarity	NPD8240	Discontinued
0.7086	Intermediate Similarity	NPD5743	Approved
0.7086	Intermediate Similarity	NPD5742	Approved
0.7086	Intermediate Similarity	NPD5741	Approved
0.7029	Intermediate Similarity	NPD4121	Phase 3
0.7029	Intermediate Similarity	NPD4120	Approved
0.691	Remote Similarity	NPD8630	Approved
0.6857	Remote Similarity	NPD1405	Approved
0.6754	Remote Similarity	NPD6610	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD6375	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD6606	Clinical (unspecified phase)
0.672	Remote Similarity	NPD8464	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD3864	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD6301	Phase 2
0.6684	Remote Similarity	NPD6316	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD3623	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD3622	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD6900	Discontinued
0.6598	Remote Similarity	NPD8431	Approved
0.6579	Remote Similarity	NPD7479	Phase 2
0.6571	Remote Similarity	NPD6506	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD7794	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6536	Remote Similarity	NPD3329	Clinical (unspecified phase)
0.6534	Remote Similarity	NPD7295	Approved
0.6534	Remote Similarity	NPD7785	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD6630	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD8386	Phase 2
0.6492	Remote Similarity	NPD4079	Approved
0.6492	Remote Similarity	NPD4076	Approved
0.6477	Remote Similarity	NPD7252	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD7633	Discontinued
0.6468	Remote Similarity	NPD7824	Approved
0.6455	Remote Similarity	NPD7593	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD6102	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD6320	Approved
0.644	Remote Similarity	NPD3506	Approved
0.644	Remote Similarity	NPD3505	Approved
0.6425	Remote Similarity	NPD5881	Clinical (unspecified phase)
0.6414	Remote Similarity	NPD5504	Discontinued
0.641	Remote Similarity	NPD6557	Phase 2
0.64	Remote Similarity	NPD1953	Discontinued
0.64	Remote Similarity	NPD6789	Approved
0.6392	Remote Similarity	NPD2039	Approved
0.6392	Remote Similarity	NPD2038	Approved
0.6384	Remote Similarity	NPD7487	Discontinued
0.6383	Remote Similarity	NPD5021	Discontinued
0.638	Remote Similarity	NPD7950	Approved
0.638	Remote Similarity	NPD7791	Approved
0.638	Remote Similarity	NPD7952	Approved
0.638	Remote Similarity	NPD7953	Approved
0.638	Remote Similarity	NPD7789	Approved
0.638	Remote Similarity	NPD7951	Approved
0.638	Remote Similarity	NPD7790	Approved
0.6378	Remote Similarity	NPD5989	Phase 1
0.6376	Remote Similarity	NPD7730	Approved
0.6376	Remote Similarity	NPD6978	Phase 2
0.6376	Remote Similarity	NPD6977	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD7731	Approved
0.6373	Remote Similarity	NPD6595	Phase 3
0.6373	Remote Similarity	NPD6833	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD4329	Approved
0.6373	Remote Similarity	NPD4330	Approved
0.6369	Remote Similarity	NPD4116	Approved
0.6359	Remote Similarity	NPD6976	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD7271	Approved
0.6354	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD6489	Phase 3
0.6349	Remote Similarity	NPD1326	Approved
0.6349	Remote Similarity	NPD1325	Approved
0.6348	Remote Similarity	NPD8131	Suspended
0.6331	Remote Similarity	NPD995	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD7082	Approved
0.6308	Remote Similarity	NPD8281	Discontinued
0.6307	Remote Similarity	NPD3625	Discontinued
0.6298	Remote Similarity	NPD8322	Phase 2
0.6296	Remote Similarity	NPD4638	Approved
0.6296	Remote Similarity	NPD4639	Approved
0.6296	Remote Similarity	NPD4640	Approved
0.6294	Remote Similarity	NPD4019	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD7259	Approved
0.6289	Remote Similarity	NPD6878	Phase 2
0.6289	Remote Similarity	NPD6879	Phase 2
0.6284	Remote Similarity	NPD8354	Approved
0.6273	Remote Similarity	NPD7780	Approved
0.6273	Remote Similarity	NPD7781	Approved
0.627	Remote Similarity	NPD6694	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD3792	Approved
0.6269	Remote Similarity	NPD8006	Clinical (unspecified phase)
0.6264	Remote Similarity	NPD8125	Discontinued
0.6264	Remote Similarity	NPD8355	Approved
0.6264	Remote Similarity	NPD8353	Approved
0.6257	Remote Similarity	NPD5060	Phase 1
0.6256	Remote Similarity	NPD3471	Approved
0.6256	Remote Similarity	NPD3470	Approved
0.625	Remote Similarity	NPD8128	Discontinued
0.625	Remote Similarity	NPD7969	Clinical (unspecified phase)
0.6243	Remote Similarity	NPD5184	Approved
0.6243	Remote Similarity	NPD5185	Approved
0.6243	Remote Similarity	NPD5182	Approved
0.6236	Remote Similarity	NPD4430	Phase 2
0.6235	Remote Similarity	NPD2622	Approved
0.6224	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.622	Remote Similarity	NPD5657	Phase 3
0.6218	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6203	Remote Similarity	NPD1721	Clinical (unspecified phase)
0.62	Remote Similarity	NPD4499	Approved
0.6198	Remote Similarity	NPD5997	Discontinued
0.6198	Remote Similarity	NPD7854	Phase 2
0.6196	Remote Similarity	NPD6070	Approved
0.6196	Remote Similarity	NPD6069	Approved
0.6195	Remote Similarity	NPD7308	Discontinued
0.6188	Remote Similarity	NPD2999	Approved
0.6188	Remote Similarity	NPD3001	Approved
0.6184	Remote Similarity	NPD5721	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD1922	Discontinued
0.6178	Remote Similarity	NPD7795	Phase 2
0.6176	Remote Similarity	NPD7081	Clinical (unspecified phase)
0.6172	Remote Similarity	NPD7957	Phase 1
0.6172	Remote Similarity	NPD7958	Clinical (unspecified phase)
0.6166	Remote Similarity	NPD3423	Phase 2
0.6166	Remote Similarity	NPD3422	Phase 3
0.6165	Remote Similarity	NPD4600	Approved
0.6165	Remote Similarity	NPD4601	Approved
0.6163	Remote Similarity	NPD1001	Discontinued
0.6158	Remote Similarity	NPD8002	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD8003	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD6522	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD7889	Clinical (unspecified phase)
0.6146	Remote Similarity	NPD3824	Phase 1
0.6145	Remote Similarity	NPD5527	Clinical (unspecified phase)
0.6145	Remote Similarity	NPD5526	Phase 2
0.6139	Remote Similarity	NPD3404	Approved
0.6136	Remote Similarity	NPD8154	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD4411	Phase 1
0.6136	Remote Similarity	NPD5318	Discontinued
0.6136	Remote Similarity	NPD6358	Phase 2
0.6136	Remote Similarity	NPD4410	Clinical (unspecified phase)
0.6135	Remote Similarity	NPD1720	Phase 2
0.6135	Remote Similarity	NPD1723	Phase 2
0.6126	Remote Similarity	NPD7580	Phase 3
0.6126	Remote Similarity	NPD7581	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD2037	Approved
0.6121	Remote Similarity	NPD1668	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD5511	Discontinued
0.612	Remote Similarity	NPD5546	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD6281	Approved
0.6117	Remote Similarity	NPD6524	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD6661	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD4112	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD2470	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD2914	Approved
0.6111	Remote Similarity	NPD2913	Approved
0.6108	Remote Similarity	NPD5086	Approved
0.6108	Remote Similarity	NPD2790	Discontinued
0.6108	Remote Similarity	NPD7262	Phase 1
0.6105	Remote Similarity	NPD8263	Discontinued
0.6105	Remote Similarity	NPD6359	Clinical (unspecified phase)
0.6103	Remote Similarity	NPD2144	Approved
0.61	Remote Similarity	NPD4951	Discontinued
0.61	Remote Similarity	NPD3486	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD7441	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD7572	Phase 2
0.6098	Remote Similarity	NPD3828	Approved
0.6094	Remote Similarity	NPD5531	Discontinued
0.6094	Remote Similarity	NPD4184	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD7073	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD7716	Approved
0.6091	Remote Similarity	NPD7717	Approved
0.6091	Remote Similarity	NPD3038	Discontinued
0.6085	Remote Similarity	NPD5551	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD3782	Discontinued
0.607	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6069	Remote Similarity	NPD4274	Approved
0.6069	Remote Similarity	NPD4275	Approved
0.6069	Remote Similarity	NPD3720	Discontinued
0.6066	Remote Similarity	NPD5942	Approved
0.6066	Remote Similarity	NPD5941	Approved
0.6062	Remote Similarity	NPD2431	Approved
0.6062	Remote Similarity	NPD5727	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD5934	Clinical (unspecified phase)
0.6062	Remote Similarity	NPD2432	Approved
0.6061	Remote Similarity	NPD7480	Approved
0.6061	Remote Similarity	NPD7481	Approved
0.6059	Remote Similarity	NPD5937	Approved
0.6057	Remote Similarity	NPD7200	Approved
0.6056	Remote Similarity	NPD2820	Phase 3
0.6056	Remote Similarity	NPD5024	Approved
0.6053	Remote Similarity	NPD3323	Discontinued
0.6053	Remote Similarity	NPD3790	Phase 2
0.6051	Remote Similarity	NPD3978	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD7935	Phase 2
0.6049	Remote Similarity	NPD8363	Approved
0.6049	Remote Similarity	NPD8364	Approved
0.6048	Remote Similarity	NPD5426	Phase 3
0.6048	Remote Similarity	NPD8114	Approved

Structure

NPC475097 OpenBabel07101719142D 44 53 0 0 1 0 0 0 0 0999 V2000 -6.6002 -0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -4.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1284 -1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 2.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 -2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4738 -2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 -3.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5534 -4.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8844 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -3.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6764 -2.6079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5460 -2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1301 -3.2130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0032 -3.1953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8465 -2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 -2.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2993 -2.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9070 0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5776 -3.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8529 -1.7235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7552 -2.2141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4034 -1.1082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5820 -1.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1785 -3.0079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 -1.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -3.1622 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0032 -1.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8602 -0.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 -0.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 2 0 0 0 0 7 31 2 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 2 0 0 0 0 14 30 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 26 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 24 15 1 1 0 0 0 24 27 1 0 0 0 0 25 16 1 1 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 27 19 1 6 0 0 0 27 35 1 0 0 0 0 28 20 1 6 0 0 0 28 36 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 30 32 2 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 38 1 1 0 0 0 33 41 1 0 0 0 0 34 37 1 6 0 0 0 34 42 1 0 0 0 0 35 38 1 1 0 0 0 35 40 1 0 0 0 0 36 37 1 6 0 0 0 36 39 1 0 0 0 0 37 10 1 1 0 0 0 38 11 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559876
ChEMBL	CHEMBL497541
ZINC

Physicochemical Properties

Molecular Weight:	590.36
ALogP:	-1.9906
MLogP:	4.98
XLogP:	5.968
# Rotatable Bonds:	8
Polar Surface Area:	71
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	10
# Heavy Atoms:	44

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