NPASS Natural Product

Natural Product: NPC315822

Natural Product ID:	NPC315822
Common Name:	3-(4-Methoxyphenyl)-5-[[4-(4-Methoxyphenyl)-5-Methyl-1,2,4-Triazol-3-Yl]Sulfanylmethyl]-1,2,4-Oxadiazole
IUPAC Name:	3-(4-methoxyphenyl)-5-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
Synonyms:
Molecular Formula:	C20H19N5O3S
Standard InCHIKey:	LQZSHPITKSPDLC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
Canonical SMILES:	COc1ccc(cc1)c1noc(n1)CSc1nnc(n1c1ccc(cc1)OC)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
NPO972	Streptomyces ramulosus	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	8
Kd	2
Potency	5

Activity Type	# Activity
Cell Line	1
Individual Protein	13
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		562.3	nM	PubChem BioAssay data set
NPT71	Cell Line	HEK293	Homo sapiens	Potency		794.3	nM	PubChem BioAssay data set
NPT588	Individual Protein	Tankyrase-1	Homo sapiens	Kd	=	79	nM	22260203
NPT2563	Individual Protein	Tankyrase-2	Homo sapiens	Kd	=	28	nM	22260203
NPT2563	Individual Protein	Tankyrase-2	Homo sapiens	IC50	=	33	nM	22260203
NPT5671	Individual Protein	Protein Wnt-3a	Mus musculus	IC50	=	215	nM	22260203
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	IC50	=	21000	nM	22260203
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	=	5700	nM	22260203
NPT2562	Individual Protein	Poly [ADP-ribose] polymerase-1	Homo sapiens	IC50	>	19000	nM	22260203
NPT5719	Individual Protein	Poly [ADP-ribose] polymerase 2	Homo sapiens	IC50	>	19000	nM	22260203
NPT98	Individual Protein	HERG	Homo sapiens	IC50	>	30000	nM	22260203
NPT5950	Individual Protein	Axin-2	Homo sapiens	EC50	=	709	nM	22260203
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	IC50	>	50000	nM	22260203
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16360.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17782.8	nM	PubChem BioAssay data set

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 NPC315822 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	599
0.1-0.2	7036
0.2-0.3	6252
0.3-0.4	12110
0.4-0.5	3570
0.5-0.6	1193
0.6-0.7	128
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7435	Intermediate Similarity	NPC471615
0.6913	Remote Similarity	NPC242923
0.6709	Remote Similarity	NPC308906
0.6696	Remote Similarity	NPC280638
0.6534	Remote Similarity	NPC39092
0.6518	Remote Similarity	NPC471593
0.6504	Remote Similarity	NPC160666
0.6496	Remote Similarity	NPC476465
0.6461	Remote Similarity	NPC130570
0.6458	Remote Similarity	NPC467439
0.6449	Remote Similarity	NPC187145
0.6444	Remote Similarity	NPC274982
0.6444	Remote Similarity	NPC62995
0.6425	Remote Similarity	NPC144114
0.6395	Remote Similarity	NPC475774
0.6395	Remote Similarity	NPC223427
0.638	Remote Similarity	NPC222592
0.638	Remote Similarity	NPC168486
0.6356	Remote Similarity	NPC82548
0.6352	Remote Similarity	NPC295898
0.6336	Remote Similarity	NPC150447
0.6331	Remote Similarity	NPC115595
0.6318	Remote Similarity	NPC471603
0.6316	Remote Similarity	NPC157931
0.6311	Remote Similarity	NPC17305
0.6301	Remote Similarity	NPC35761
0.6291	Remote Similarity	NPC26850
0.629	Remote Similarity	NPC237978
0.6279	Remote Similarity	NPC177404
0.6278	Remote Similarity	NPC477891
0.6273	Remote Similarity	NPC312872
0.6261	Remote Similarity	NPC131017
0.6261	Remote Similarity	NPC174758
0.6255	Remote Similarity	NPC141053
0.625	Remote Similarity	NPC94157
0.625	Remote Similarity	NPC176127
0.6245	Remote Similarity	NPC243850
0.6244	Remote Similarity	NPC56618
0.624	Remote Similarity	NPC170114
0.623	Remote Similarity	NPC250178
0.623	Remote Similarity	NPC136924
0.6226	Remote Similarity	NPC26872
0.6225	Remote Similarity	NPC66777
0.6225	Remote Similarity	NPC471762
0.622	Remote Similarity	NPC46970
0.6214	Remote Similarity	NPC305984
0.6214	Remote Similarity	NPC12100
0.6204	Remote Similarity	NPC477533
0.6203	Remote Similarity	NPC323345
0.6203	Remote Similarity	NPC470164
0.6198	Remote Similarity	NPC470549
0.6192	Remote Similarity	NPC469589
0.6192	Remote Similarity	NPC174672
0.6189	Remote Similarity	NPC303658
0.6187	Remote Similarity	NPC316756
0.6186	Remote Similarity	NPC162484
0.6183	Remote Similarity	NPC472098
0.6182	Remote Similarity	NPC476686
0.6182	Remote Similarity	NPC476688
0.6182	Remote Similarity	NPC105758
0.6169	Remote Similarity	NPC56271
0.6167	Remote Similarity	NPC199667
0.6167	Remote Similarity	NPC204385
0.6164	Remote Similarity	NPC278874
0.6154	Remote Similarity	NPC18487
0.6154	Remote Similarity	NPC208060
0.615	Remote Similarity	NPC84478
0.6145	Remote Similarity	NPC153467
0.6137	Remote Similarity	NPC243834
0.6137	Remote Similarity	NPC70956
0.6133	Remote Similarity	NPC471614
0.6133	Remote Similarity	NPC206201
0.613	Remote Similarity	NPC92111
0.613	Remote Similarity	NPC51854
0.613	Remote Similarity	NPC472066
0.613	Remote Similarity	NPC472067
0.613	Remote Similarity	NPC472031
0.6125	Remote Similarity	NPC473181
0.6111	Remote Similarity	NPC72211
0.6109	Remote Similarity	NPC193777
0.61	Remote Similarity	NPC471304
0.6094	Remote Similarity	NPC30540
0.6092	Remote Similarity	NPC285558
0.6092	Remote Similarity	NPC9729
0.6087	Remote Similarity	NPC76748
0.6083	Remote Similarity	NPC287208
0.6078	Remote Similarity	NPC307963
0.6076	Remote Similarity	NPC199277
0.6076	Remote Similarity	NPC135887
0.6073	Remote Similarity	NPC132642
0.6068	Remote Similarity	NPC267928
0.6067	Remote Similarity	NPC472111
0.6059	Remote Similarity	NPC329747
0.6059	Remote Similarity	NPC329793
0.6056	Remote Similarity	NPC257851
0.6056	Remote Similarity	NPC473185
0.6053	Remote Similarity	NPC473189
0.6048	Remote Similarity	NPC477532
0.6043	Remote Similarity	NPC296527
0.6043	Remote Similarity	NPC472289
0.6039	Remote Similarity	NPC208898
0.6038	Remote Similarity	NPC303374
0.6036	Remote Similarity	NPC85482
0.6032	Remote Similarity	NPC252251
0.6032	Remote Similarity	NPC473179
0.6026	Remote Similarity	NPC70259
0.6025	Remote Similarity	NPC471080
0.6025	Remote Similarity	NPC266931
0.6025	Remote Similarity	NPC469592
0.6017	Remote Similarity	NPC476578
0.6017	Remote Similarity	NPC476582
0.6017	Remote Similarity	NPC4071
0.6016	Remote Similarity	NPC132631
0.6016	Remote Similarity	NPC103687
0.6016	Remote Similarity	NPC2497
0.6009	Remote Similarity	NPC285635
0.6009	Remote Similarity	NPC473178
0.6008	Remote Similarity	NPC323969
0.6008	Remote Similarity	NPC208284
0.6007	Remote Similarity	NPC41982
0.6	Remote Similarity	NPC477805
0.6	Remote Similarity	NPC477795
0.6	Remote Similarity	NPC180504
0.6	Remote Similarity	NPC220852
0.6	Remote Similarity	NPC477806
0.6	Remote Similarity	NPC477796
0.6	Remote Similarity	NPC45190
0.6	Remote Similarity	NPC473177
0.6	Remote Similarity	NPC300156
0.5992	Remote Similarity	NPC176538
0.5992	Remote Similarity	NPC285343
0.5992	Remote Similarity	NPC201697
0.5992	Remote Similarity	NPC11017
0.5992	Remote Similarity	NPC477019
0.5984	Remote Similarity	NPC264176
0.5984	Remote Similarity	NPC475253
0.5984	Remote Similarity	NPC473180
0.5984	Remote Similarity	NPC477531
0.5983	Remote Similarity	NPC43787
0.5983	Remote Similarity	NPC205934
0.5982	Remote Similarity	NPC224632
0.5975	Remote Similarity	NPC313189
0.5975	Remote Similarity	NPC135549
0.5974	Remote Similarity	NPC230805
0.5968	Remote Similarity	NPC194740
0.5968	Remote Similarity	NPC314954
0.5966	Remote Similarity	NPC195268
0.5966	Remote Similarity	NPC133140
0.5958	Remote Similarity	NPC476581
0.5958	Remote Similarity	NPC16452
0.5958	Remote Similarity	NPC36229
0.5955	Remote Similarity	NPC118511
0.595	Remote Similarity	NPC470931
0.5949	Remote Similarity	NPC287437
0.5945	Remote Similarity	NPC209174
0.5941	Remote Similarity	NPC475112
0.5941	Remote Similarity	NPC475085
0.5941	Remote Similarity	NPC291535
0.5939	Remote Similarity	NPC62069
0.5932	Remote Similarity	NPC472068
0.593	Remote Similarity	NPC28945
0.5929	Remote Similarity	NPC283152
0.5927	Remote Similarity	NPC469594
0.5927	Remote Similarity	NPC96321
0.5923	Remote Similarity	NPC477066
0.5922	Remote Similarity	NPC477633
0.5918	Remote Similarity	NPC53069
0.5918	Remote Similarity	NPC96405
0.5918	Remote Similarity	NPC296482
0.5918	Remote Similarity	NPC48353
0.5918	Remote Similarity	NPC202768
0.5918	Remote Similarity	NPC171409
0.5914	Remote Similarity	NPC39370
0.5909	Remote Similarity	NPC4687
0.5909	Remote Similarity	NPC249583
0.5907	Remote Similarity	NPC474183
0.5905	Remote Similarity	NPC242928
0.5904	Remote Similarity	NPC48317
0.5903	Remote Similarity	NPC472168
0.5902	Remote Similarity	NPC290689
0.5902	Remote Similarity	NPC167860
0.5902	Remote Similarity	NPC123976
0.5902	Remote Similarity	NPC85273
0.59	Remote Similarity	NPC478081
0.59	Remote Similarity	NPC171393
0.59	Remote Similarity	NPC476044
0.59	Remote Similarity	NPC478082
0.59	Remote Similarity	NPC232727
0.59	Remote Similarity	NPC295452
0.59	Remote Similarity	NPC470586
0.59	Remote Similarity	NPC477067
0.5898	Remote Similarity	NPC473186
0.5897	Remote Similarity	NPC114335
0.5897	Remote Similarity	NPC280964
0.5897	Remote Similarity	NPC141915
0.5896	Remote Similarity	NPC280272
0.5894	Remote Similarity	NPC478074
0.5893	Remote Similarity	NPC258773
0.5891	Remote Similarity	NPC473187
0.589	Remote Similarity	NPC251090

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC315822 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	358
0.1-0.2	913
0.2-0.3	802
0.3-0.4	2279
0.4-0.5	2602
0.5-0.6	1799
0.6-0.7	390
0.7-0.8	18
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
0.75	Intermediate Similarity	NPD5139	Phase 1
0.749	Intermediate Similarity	NPD5118	Phase 2
0.7479	Intermediate Similarity	NPD6462	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD2835	Phase 2
0.7404	Intermediate Similarity	NPD3838	Phase 3
0.729	Intermediate Similarity	NPD2410	Phase 2
0.7284	Intermediate Similarity	NPD6463	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD2757	Phase 2
0.7215	Intermediate Similarity	NPD6186	Approved
0.721	Intermediate Similarity	NPD4932	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD6743	Phase 2
0.7126	Intermediate Similarity	NPD6742	Phase 2
0.7094	Intermediate Similarity	NPD5045	Phase 2
0.709	Intermediate Similarity	NPD5047	Clinical (unspecified phase)
0.7074	Intermediate Similarity	NPD4457	Phase 2
0.7066	Intermediate Similarity	NPD4858	Phase 2
0.7045	Intermediate Similarity	NPD5998	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6155	Phase 1
0.6987	Remote Similarity	NPD2062	Phase 2
0.6977	Remote Similarity	NPD7226	Phase 3
0.6977	Remote Similarity	NPD7227	Phase 3
0.6976	Remote Similarity	NPD6972	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD1624	Phase 2
0.6951	Remote Similarity	NPD7206	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3875	Discontinued
0.692	Remote Similarity	NPD4132	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD6760	Discontinued
0.6888	Remote Similarity	NPD7705	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD2414	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD5044	Phase 2
0.687	Remote Similarity	NPD7198	Clinical (unspecified phase)
0.686	Remote Similarity	NPD2471	Approved
0.686	Remote Similarity	NPD2472	Approved
0.6851	Remote Similarity	NPD2884	Phase 1
0.6849	Remote Similarity	NPD4681	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD6251	Discontinued
0.684	Remote Similarity	NPD7588	Discontinued
0.684	Remote Similarity	NPD2540	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD3872	Phase 3
0.6828	Remote Similarity	NPD6324	Phase 1
0.681	Remote Similarity	NPD3941	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD5924	Discontinued
0.6803	Remote Similarity	NPD5861	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD6572	Phase 2
0.6774	Remote Similarity	NPD6573	Phase 3
0.6774	Remote Similarity	NPD7592	Phase 2
0.6769	Remote Similarity	NPD6150	Discontinued
0.6756	Remote Similarity	NPD3084	Phase 3
0.6754	Remote Similarity	NPD5144	Discontinued
0.6751	Remote Similarity	NPD7678	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD4439	Discontinued
0.6722	Remote Similarity	NPD1882	Phase 2
0.6718	Remote Similarity	NPD5509	Phase 1
0.6711	Remote Similarity	NPD6208	Discontinued
0.671	Remote Similarity	NPD3853	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD3938	Phase 1
0.6707	Remote Similarity	NPD3488	Phase 1
0.6707	Remote Similarity	NPD5802	Phase 2
0.6705	Remote Similarity	NPD5399	Discovery
0.6705	Remote Similarity	NPD3256	Phase 2
0.6696	Remote Similarity	NPD3842	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD1951	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD1744	Approved
0.6682	Remote Similarity	NPD2917	Approved
0.668	Remote Similarity	NPD3331	Phase 3
0.6667	Remote Similarity	NPD2885	Approved
0.6667	Remote Similarity	NPD2441	Approved
0.6667	Remote Similarity	NPD2886	Approved
0.6667	Remote Similarity	NPD4935	Phase 2
0.6667	Remote Similarity	NPD2440	Phase 3
0.6652	Remote Similarity	NPD2749	Discontinued
0.6652	Remote Similarity	NPD2130	Discontinued
0.664	Remote Similarity	NPD6956	Phase 1
0.6639	Remote Similarity	NPD5703	Discontinued
0.6639	Remote Similarity	NPD1258	Discontinued
0.6639	Remote Similarity	NPD4312	Approved
0.6637	Remote Similarity	NPD4673	Phase 2
0.6627	Remote Similarity	NPD6450	Phase 2
0.6622	Remote Similarity	NPD4418	Discontinued
0.6615	Remote Similarity	NPD5949	Phase 3
0.6615	Remote Similarity	NPD6207	Discovery
0.6611	Remote Similarity	NPD6856	Discontinued
0.6606	Remote Similarity	NPD2600	Approved
0.6606	Remote Similarity	NPD2599	Approved
0.6606	Remote Similarity	NPD2601	Approved
0.66	Remote Similarity	NPD3914	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD4927	Discontinued
0.6596	Remote Similarity	NPD6202	Discontinued
0.6585	Remote Similarity	NPD4306	Phase 1
0.6584	Remote Similarity	NPD6326	Phase 2
0.6584	Remote Similarity	NPD6327	Phase 1
0.6575	Remote Similarity	NPD6244	Phase 3
0.6575	Remote Similarity	NPD6243	Phase 3
0.6567	Remote Similarity	NPD4154	Approved
0.6565	Remote Similarity	NPD4442	Phase 2
0.6564	Remote Similarity	NPD6228	Discontinued
0.6556	Remote Similarity	NPD1954	Phase 1
0.6547	Remote Similarity	NPD7176	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD4847	Phase 1
0.6543	Remote Similarity	NPD7051	Phase 3
0.6543	Remote Similarity	NPD7050	Clinical (unspecified phase)
0.653	Remote Similarity	NPD7926	Phase 2
0.6529	Remote Similarity	NPD983	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD2794	Discontinued
0.6511	Remote Similarity	NPD7403	Phase 1
0.6509	Remote Similarity	NPD5628	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD7620	Phase 2
0.6496	Remote Similarity	NPD2189	Approved
0.6496	Remote Similarity	NPD5528	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD2187	Approved
0.6496	Remote Similarity	NPD5529	Phase 1
0.6481	Remote Similarity	NPD6231	Phase 3
0.6478	Remote Similarity	NPD1961	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD3590	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD1259	Discontinued
0.6464	Remote Similarity	NPD3343	Phase 3
0.6463	Remote Similarity	NPD1788	Approved
0.6463	Remote Similarity	NPD1789	Approved
0.6457	Remote Similarity	NPD4422	Phase 1
0.6457	Remote Similarity	NPD7757	Approved
0.6457	Remote Similarity	NPD7758	Approved
0.6454	Remote Similarity	NPD5905	Phase 1
0.6454	Remote Similarity	NPD6134	Phase 2
0.6454	Remote Similarity	NPD4613	Phase 2
0.6452	Remote Similarity	NPD26	Approved
0.6452	Remote Similarity	NPD25	Approved
0.6452	Remote Similarity	NPD6223	Clinical (unspecified phase)
0.6445	Remote Similarity	NPD7873	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD6643	Discontinued
0.6443	Remote Similarity	NPD7068	Approved
0.6443	Remote Similarity	NPD7067	Approved
0.6442	Remote Similarity	NPD5018	Phase 3
0.6441	Remote Similarity	NPD4048	Approved
0.6439	Remote Similarity	NPD6558	Phase 1
0.6439	Remote Similarity	NPD6023	Discontinued
0.6438	Remote Similarity	NPD3397	Phase 2
0.6437	Remote Similarity	NPD4995	Approved
0.6437	Remote Similarity	NPD4996	Approved
0.6435	Remote Similarity	NPD2126	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD7928	Approved
0.6434	Remote Similarity	NPD2954	Approved
0.6434	Remote Similarity	NPD2955	Approved
0.6434	Remote Similarity	NPD7929	Approved
0.6434	Remote Similarity	NPD3844	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD6804	Clinical (unspecified phase)
0.6431	Remote Similarity	NPD6205	Discontinued
0.6429	Remote Similarity	NPD5868	Approved
0.6419	Remote Similarity	NPD6988	Phase 1
0.6419	Remote Similarity	NPD1842	Approved
0.6414	Remote Similarity	NPD6605	Phase 3
0.6413	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD5644	Phase 1
0.6406	Remote Similarity	NPD4558	Phase 2
0.6403	Remote Similarity	NPD5833	Phase 1
0.6402	Remote Similarity	NPD6286	Phase 3
0.6402	Remote Similarity	NPD6528	Phase 1
0.64	Remote Similarity	NPD3338	Clinical (unspecified phase)
0.64	Remote Similarity	NPD24	Approved
0.6398	Remote Similarity	NPD3860	Discontinued
0.6397	Remote Similarity	NPD4925	Approved
0.6397	Remote Similarity	NPD1900	Clinical (unspecified phase)
0.6394	Remote Similarity	NPD4877	Phase 2
0.6392	Remote Similarity	NPD5841	Phase 3
0.6392	Remote Similarity	NPD5435	Phase 1
0.6387	Remote Similarity	NPD2848	Discontinued
0.6383	Remote Similarity	NPD7222	Phase 2
0.6383	Remote Similarity	NPD7453	Approved
0.6383	Remote Similarity	NPD7452	Approved
0.6382	Remote Similarity	NPD4856	Approved
0.6382	Remote Similarity	NPD4855	Phase 1
0.6378	Remote Similarity	NPD5534	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD6594	Discontinued
0.6375	Remote Similarity	NPD6772	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD5920	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD2324	Approved
0.6367	Remote Similarity	NPD6756	Phase 1
0.6364	Remote Similarity	NPD3814	Phase 1
0.6356	Remote Similarity	NPD6366	Clinical (unspecified phase)
0.635	Remote Similarity	NPD7706	Clinical (unspecified phase)
0.6349	Remote Similarity	NPD3440	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD4899	Clinical (unspecified phase)
0.6342	Remote Similarity	NPD6172	Clinical (unspecified phase)
0.634	Remote Similarity	NPD8403	Phase 1
0.6339	Remote Similarity	NPD5051	Phase 1
0.6335	Remote Similarity	NPD6755	Phase 2
0.6332	Remote Similarity	NPD3396	Approved
0.6332	Remote Similarity	NPD3395	Approved
0.6327	Remote Similarity	NPD6197	Approved
0.6324	Remote Similarity	NPD2929	Clinical (unspecified phase)
0.632	Remote Similarity	NPD4080	Discontinued
0.632	Remote Similarity	NPD7419	Discontinued
0.6316	Remote Similarity	NPD1911	Approved
0.6316	Remote Similarity	NPD1910	Approved
0.6306	Remote Similarity	NPD4569	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD7171	Phase 2
0.6303	Remote Similarity	NPD3392	Approved
0.6301	Remote Similarity	NPD7719	Discontinued
0.6295	Remote Similarity	NPD5463	Clinical (unspecified phase)
0.6293	Remote Similarity	NPD3541	Clinical (unspecified phase)

Structure

CID315822 OpenBabel06191716132D 29 32 0 0 0 0 0 0 0 0999 V2000 5.0704 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -3.0779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -2.7688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -1.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 2.3444 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 1.7226 -1.1810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16013184
ChEMBL	CHEMBL1898239
ZINC

Physicochemical Properties

Molecular Weight:	409.12
ALogP:	0.409
MLogP:	2.67
XLogP:	5.217
# Rotatable Bonds:	10
Polar Surface Area:	112.87
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

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