NPASS Natural Product

Natural Product: NPC46970

Natural Product ID:	NPC46970
Common Name:	Pyronaamidine
IUPAC Name:	5-[[5-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione
Synonyms:	Pyronaamidine
Molecular Formula:	C25H27N5O6
Standard InCHIKey:	WVQSYFNWLYCGGT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H27N5O6/c1-29-18(13-15-8-11-19(35-4)21(36-5)20(15)31)17(12-14-6-9-16(34-3)10-7-14)26-24(29)27-22-23(32)30(2)25(33)28-22/h6-11,31H,12-13H2,1-5H3,(H,26,27,28,33)
Canonical SMILES:	COc1ccc(cc1)Cc1nc(n(c1Cc1ccc(c(c1O)OC)OC)C)N=C1N=C(N(C1=O)C)O
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
NPO32509	Leucetta chagosensis	Species	Leucettidae	Eukaryota		Northern Mariana islands		PMID[9249976]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	7	mm	19581457
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IZ	=	10	mm	19581457

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 NPC46970 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	367
0.1-0.2	1988
0.2-0.3	9394
0.3-0.4	3336
0.4-0.5	8252
0.5-0.6	7122
0.6-0.7	407
0.7-0.8	15
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9848	High Similarity	NPC136924
0.9559	High Similarity	NPC237978
0.9412	High Similarity	NPC35761
0.8731	High Similarity	NPC280638
0.8531	High Similarity	NPC308906
0.831	Intermediate Similarity	NPC467439
0.8263	Intermediate Similarity	NPC12100
0.8199	Intermediate Similarity	NPC242923
0.7783	Intermediate Similarity	NPC17305
0.7716	Intermediate Similarity	NPC477806
0.7716	Intermediate Similarity	NPC477805
0.7716	Intermediate Similarity	NPC477795
0.7716	Intermediate Similarity	NPC477796
0.7178	Intermediate Similarity	NPC247251
0.7137	Intermediate Similarity	NPC160666
0.7124	Intermediate Similarity	NPC476997
0.7094	Intermediate Similarity	NPC476998
0.7094	Intermediate Similarity	NPC476996
0.7051	Intermediate Similarity	NPC476994
0.7049	Intermediate Similarity	NPC472066
0.7049	Intermediate Similarity	NPC472031
0.7049	Intermediate Similarity	NPC472067
0.7027	Intermediate Similarity	NPC210256
0.6987	Remote Similarity	NPC476995
0.6967	Remote Similarity	NPC472068
0.6957	Remote Similarity	NPC473822
0.691	Remote Similarity	NPC122463
0.6904	Remote Similarity	NPC208898
0.6849	Remote Similarity	NPC201508
0.6844	Remote Similarity	NPC261388
0.6842	Remote Similarity	NPC51854
0.6824	Remote Similarity	NPC174049
0.682	Remote Similarity	NPC29531
0.6802	Remote Similarity	NPC9729
0.6792	Remote Similarity	NPC96584
0.6792	Remote Similarity	NPC255800
0.6781	Remote Similarity	NPC250178
0.6773	Remote Similarity	NPC471563
0.6757	Remote Similarity	NPC127085
0.6752	Remote Similarity	NPC54066
0.6745	Remote Similarity	NPC228040
0.6739	Remote Similarity	NPC202605
0.6739	Remote Similarity	NPC112206
0.6723	Remote Similarity	NPC323244
0.6708	Remote Similarity	NPC476999
0.6694	Remote Similarity	NPC217554
0.668	Remote Similarity	NPC284141
0.6638	Remote Similarity	NPC266931
0.6638	Remote Similarity	NPC148409
0.6638	Remote Similarity	NPC474594
0.6636	Remote Similarity	NPC181905
0.6622	Remote Similarity	NPC25897
0.6618	Remote Similarity	NPC235628
0.6612	Remote Similarity	NPC328924
0.6612	Remote Similarity	NPC11408
0.6594	Remote Similarity	NPC16249
0.6588	Remote Similarity	NPC129897
0.6573	Remote Similarity	NPC15406
0.6548	Remote Similarity	NPC67401
0.652	Remote Similarity	NPC54537
0.6509	Remote Similarity	NPC14390
0.6509	Remote Similarity	NPC113369
0.6507	Remote Similarity	NPC164374
0.6507	Remote Similarity	NPC329837
0.6507	Remote Similarity	NPC137929
0.6491	Remote Similarity	NPC199277
0.6491	Remote Similarity	NPC135887
0.6491	Remote Similarity	NPC66815
0.6489	Remote Similarity	NPC224928
0.6482	Remote Similarity	NPC77878
0.6463	Remote Similarity	NPC223427
0.6463	Remote Similarity	NPC469440
0.6461	Remote Similarity	NPC469792
0.6457	Remote Similarity	NPC41122
0.6457	Remote Similarity	NPC133140
0.6457	Remote Similarity	NPC195268
0.6457	Remote Similarity	NPC318805
0.6452	Remote Similarity	NPC471614
0.6452	Remote Similarity	NPC32064
0.6447	Remote Similarity	NPC31930
0.6446	Remote Similarity	NPC187145
0.6437	Remote Similarity	NPC473183
0.6435	Remote Similarity	NPC16452
0.6435	Remote Similarity	NPC476581
0.6435	Remote Similarity	NPC36229
0.6432	Remote Similarity	NPC296898
0.6417	Remote Similarity	NPC280272
0.6417	Remote Similarity	NPC183537
0.6413	Remote Similarity	NPC469390
0.6409	Remote Similarity	NPC215837
0.6409	Remote Similarity	NPC138083
0.6404	Remote Similarity	NPC477019
0.64	Remote Similarity	NPC85381
0.6397	Remote Similarity	NPC295228
0.6396	Remote Similarity	NPC22928
0.6384	Remote Similarity	NPC280964
0.6384	Remote Similarity	NPC114335
0.6384	Remote Similarity	NPC141915
0.6383	Remote Similarity	NPC53069
0.6383	Remote Similarity	NPC202768
0.6383	Remote Similarity	NPC203168
0.6383	Remote Similarity	NPC296482
0.638	Remote Similarity	NPC61350
0.6379	Remote Similarity	NPC474595
0.6377	Remote Similarity	NPC127402
0.6368	Remote Similarity	NPC219664
0.6364	Remote Similarity	NPC473639
0.636	Remote Similarity	NPC476578
0.636	Remote Similarity	NPC4071
0.636	Remote Similarity	NPC476582
0.6356	Remote Similarity	NPC473184
0.6356	Remote Similarity	NPC223223
0.6356	Remote Similarity	NPC277351
0.6355	Remote Similarity	NPC13916
0.6355	Remote Similarity	NPC264850
0.6351	Remote Similarity	NPC219170
0.6351	Remote Similarity	NPC180253
0.6349	Remote Similarity	NPC118121
0.6344	Remote Similarity	NPC234318
0.6337	Remote Similarity	NPC200888
0.6336	Remote Similarity	NPC472111
0.6332	Remote Similarity	NPC475654
0.6327	Remote Similarity	NPC115595
0.6325	Remote Similarity	NPC469589
0.6318	Remote Similarity	NPC204446
0.6316	Remote Similarity	NPC292003
0.6316	Remote Similarity	NPC220852
0.6316	Remote Similarity	NPC475557
0.6314	Remote Similarity	NPC316981
0.6314	Remote Similarity	NPC96405
0.6314	Remote Similarity	NPC171409
0.6311	Remote Similarity	NPC79213
0.6309	Remote Similarity	NPC313189
0.6308	Remote Similarity	NPC24465
0.6306	Remote Similarity	NPC276120
0.6296	Remote Similarity	NPC83198
0.6296	Remote Similarity	NPC204908
0.6295	Remote Similarity	NPC174122
0.6295	Remote Similarity	NPC99891
0.6295	Remote Similarity	NPC64140
0.629	Remote Similarity	NPC90875
0.6286	Remote Similarity	NPC107602
0.6282	Remote Similarity	NPC82548
0.6275	Remote Similarity	NPC233334
0.6272	Remote Similarity	NPC281629
0.6268	Remote Similarity	NPC275027
0.6267	Remote Similarity	NPC312872
0.6267	Remote Similarity	NPC164608
0.6266	Remote Similarity	NPC304183
0.6265	Remote Similarity	NPC272549
0.6261	Remote Similarity	NPC276060
0.6255	Remote Similarity	NPC318068
0.625	Remote Similarity	NPC234069
0.625	Remote Similarity	NPC134637
0.6245	Remote Similarity	NPC50548
0.6245	Remote Similarity	NPC471603
0.624	Remote Similarity	NPC285343
0.6239	Remote Similarity	NPC294244
0.6239	Remote Similarity	NPC135549
0.6239	Remote Similarity	NPC231371
0.623	Remote Similarity	NPC210296
0.6229	Remote Similarity	NPC290689
0.6226	Remote Similarity	NPC302807
0.622	Remote Similarity	NPC124313
0.622	Remote Similarity	NPC315822
0.6217	Remote Similarity	NPC18487
0.6216	Remote Similarity	NPC62069
0.6216	Remote Similarity	NPC286119
0.6216	Remote Similarity	NPC303374
0.6215	Remote Similarity	NPC30540
0.6211	Remote Similarity	NPC279401
0.6211	Remote Similarity	NPC79293
0.621	Remote Similarity	NPC152680
0.621	Remote Similarity	NPC190783
0.621	Remote Similarity	NPC474051
0.621	Remote Similarity	NPC232386
0.6206	Remote Similarity	NPC207283
0.6206	Remote Similarity	NPC84164
0.6206	Remote Similarity	NPC295452
0.6206	Remote Similarity	NPC171393
0.6204	Remote Similarity	NPC2497
0.6201	Remote Similarity	NPC144314
0.6198	Remote Similarity	NPC128115
0.6195	Remote Similarity	NPC82763
0.619	Remote Similarity	NPC471031
0.619	Remote Similarity	NPC469689
0.6188	Remote Similarity	NPC258657
0.6188	Remote Similarity	NPC328155
0.6188	Remote Similarity	NPC28425
0.6188	Remote Similarity	NPC217748
0.6188	Remote Similarity	NPC311973
0.6188	Remote Similarity	NPC90998
0.6188	Remote Similarity	NPC290005
0.6188	Remote Similarity	NPC30779
0.6188	Remote Similarity	NPC15414
0.6188	Remote Similarity	NPC290582
0.6188	Remote Similarity	NPC239824
0.6188	Remote Similarity	NPC8836
0.6188	Remote Similarity	NPC185639
0.6188	Remote Similarity	NPC229373

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC46970 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	229
0.1-0.2	657
0.2-0.3	970
0.3-0.4	1700
0.4-0.5	3149
0.5-0.6	2135
0.6-0.7	305
0.7-0.8	16
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
0.7818	Intermediate Similarity	NPD3590	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD4080	Discontinued
0.7578	Intermediate Similarity	NPD6856	Discontinued
0.7522	Intermediate Similarity	NPD4132	Clinical (unspecified phase)
0.7489	Intermediate Similarity	NPD4048	Approved
0.7212	Intermediate Similarity	NPD7980	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD6708	Discontinued
0.7143	Intermediate Similarity	NPD3042	Approved
0.7143	Intermediate Similarity	NPD3043	Approved
0.7143	Intermediate Similarity	NPD5703	Discontinued
0.7119	Intermediate Similarity	NPD7588	Discontinued
0.7119	Intermediate Similarity	NPD3838	Phase 3
0.7067	Intermediate Similarity	NPD949	Phase 1
0.7061	Intermediate Similarity	NPD6742	Phase 2
0.7061	Intermediate Similarity	NPD6743	Phase 2
0.7	Intermediate Similarity	NPD2929	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD7684	Approved
0.6953	Remote Similarity	NPD7682	Approved
0.6901	Remote Similarity	NPD5107	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD5833	Phase 1
0.6857	Remote Similarity	NPD7486	Phase 1
0.6838	Remote Similarity	NPD1954	Phase 1
0.6797	Remote Similarity	NPD6643	Discontinued
0.6733	Remote Similarity	NPD8442	Discontinued
0.6725	Remote Similarity	NPD4742	Phase 3
0.6725	Remote Similarity	NPD4741	Phase 3
0.6712	Remote Similarity	NPD459	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD2060	Approved
0.6667	Remote Similarity	NPD7134	Clinical (unspecified phase)
0.6654	Remote Similarity	NPD7689	Approved
0.664	Remote Similarity	NPD6244	Phase 3
0.664	Remote Similarity	NPD7620	Phase 2
0.664	Remote Similarity	NPD6243	Phase 3
0.6622	Remote Similarity	NPD3602	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD4157	Discontinued
0.6599	Remote Similarity	NPD6473	Phase 1
0.6585	Remote Similarity	NPD5905	Phase 1
0.6583	Remote Similarity	NPD6327	Phase 1
0.6583	Remote Similarity	NPD6326	Phase 2
0.6578	Remote Similarity	NPD3541	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD4052	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD2757	Phase 2
0.6553	Remote Similarity	NPD2530	Phase 2
0.6552	Remote Similarity	NPD2540	Clinical (unspecified phase)
0.654	Remote Similarity	NPD5070	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD996	Phase 2
0.6532	Remote Similarity	NPD994	Phase 2
0.6528	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD6202	Discontinued
0.652	Remote Similarity	NPD6460	Clinical (unspecified phase)
0.6518	Remote Similarity	NPD5908	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD6223	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD8292	Phase 2
0.6504	Remote Similarity	NPD5805	Approved
0.65	Remote Similarity	NPD4932	Clinical (unspecified phase)
0.65	Remote Similarity	NPD6773	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD2894	Phase 2
0.6485	Remote Similarity	NPD6036	Suspended
0.6481	Remote Similarity	NPD3920	Phase 2
0.6475	Remote Similarity	NPD7705	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD978	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD7706	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD3886	Phase 1
0.6457	Remote Similarity	NPD3922	Approved
0.6457	Remote Similarity	NPD3923	Approved
0.6457	Remote Similarity	NPD3924	Approved
0.6457	Remote Similarity	NPD3921	Approved
0.6453	Remote Similarity	NPD2794	Discontinued
0.6452	Remote Similarity	NPD6536	Approved
0.6452	Remote Similarity	NPD7117	Phase 2
0.6452	Remote Similarity	NPD6537	Approved
0.645	Remote Similarity	NPD7263	Phase 2
0.6437	Remote Similarity	NPD5920	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD6023	Discontinued
0.6434	Remote Similarity	NPD4995	Approved
0.6434	Remote Similarity	NPD6228	Discontinued
0.6434	Remote Similarity	NPD4996	Approved
0.6432	Remote Similarity	NPD3938	Phase 1
0.6429	Remote Similarity	NPD7996	Phase 2
0.6426	Remote Similarity	NPD3872	Phase 3
0.6422	Remote Similarity	NPD5658	Approved
0.6408	Remote Similarity	NPD4885	Approved
0.6405	Remote Similarity	NPD7050	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD7051	Phase 3
0.64	Remote Similarity	NPD4418	Discontinued
0.6393	Remote Similarity	NPD4925	Approved
0.6383	Remote Similarity	NPD3816	Phase 1
0.6383	Remote Similarity	NPD3815	Phase 1
0.6382	Remote Similarity	NPD6186	Approved
0.638	Remote Similarity	NPD7757	Approved
0.638	Remote Similarity	NPD2917	Approved
0.638	Remote Similarity	NPD7758	Approved
0.6379	Remote Similarity	NPD7222	Phase 2
0.6379	Remote Similarity	NPD1882	Phase 2
0.6379	Remote Similarity	NPD4984	Phase 2
0.6379	Remote Similarity	NPD7452	Approved
0.6379	Remote Similarity	NPD7453	Approved
0.6371	Remote Similarity	NPD5116	Phase 1
0.6367	Remote Similarity	NPD5139	Phase 1
0.6364	Remote Similarity	NPD1287	Phase 2
0.636	Remote Similarity	NPD8525	Approved
0.6356	Remote Similarity	NPD4457	Phase 2
0.6355	Remote Similarity	NPD2219	Phase 1
0.6344	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD4558	Phase 2
0.6337	Remote Similarity	NPD1273	Discontinued
0.6336	Remote Similarity	NPD5530	Phase 1
0.6335	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD2762	Phase 2
0.6333	Remote Similarity	NPD6633	Phase 2
0.6333	Remote Similarity	NPD6634	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD6745	Discontinued
0.6327	Remote Similarity	NPD1900	Clinical (unspecified phase)
0.6322	Remote Similarity	NPD5045	Phase 2
0.632	Remote Similarity	NPD6814	Phase 3
0.6316	Remote Similarity	NPD4306	Phase 1
0.6314	Remote Similarity	NPD4916	Discontinued
0.6306	Remote Similarity	NPD6153	Approved
0.6303	Remote Similarity	NPD7112	Discontinued
0.6302	Remote Similarity	NPD5459	Phase 2
0.6301	Remote Similarity	NPD2599	Approved
0.6301	Remote Similarity	NPD2601	Approved
0.6301	Remote Similarity	NPD2600	Approved
0.6299	Remote Similarity	NPD7898	Clinical (unspecified phase)
0.6299	Remote Similarity	NPD7897	Phase 3
0.6295	Remote Similarity	NPD8524	Approved
0.6295	Remote Similarity	NPD2410	Phase 2
0.6293	Remote Similarity	NPD4357	Discontinued
0.6292	Remote Similarity	NPD4555	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD8105	Discontinued
0.6292	Remote Similarity	NPD6500	Approved
0.6292	Remote Similarity	NPD3514	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD6501	Approved
0.6289	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6288	Remote Similarity	NPD3814	Phase 1
0.6287	Remote Similarity	NPD7506	Discontinued
0.6287	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6282	Remote Similarity	NPD5529	Phase 1
0.6282	Remote Similarity	NPD5528	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD5644	Phase 1
0.6271	Remote Similarity	NPD4131	Phase 3
0.6271	Remote Similarity	NPD4206	Approved
0.627	Remote Similarity	NPD5051	Phase 1
0.6267	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD6612	Phase 2
0.6261	Remote Similarity	NPD6528	Phase 1
0.626	Remote Similarity	NPD5118	Phase 2
0.6259	Remote Similarity	NPD8357	Approved
0.6256	Remote Similarity	NPD5772	Approved
0.6256	Remote Similarity	NPD5773	Approved
0.6256	Remote Similarity	NPD2769	Approved
0.6255	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD8016	Phase 3
0.6255	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.625	Remote Similarity	NPD2152	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD6573	Phase 3
0.6245	Remote Similarity	NPD6572	Phase 2
0.6245	Remote Similarity	NPD7067	Approved
0.6245	Remote Similarity	NPD7068	Approved
0.6244	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD1197	Approved
0.6236	Remote Similarity	NPD5949	Phase 3
0.6234	Remote Similarity	NPD5612	Discontinued
0.6234	Remote Similarity	NPD6772	Clinical (unspecified phase)
0.623	Remote Similarity	NPD6848	Phase 1
0.6229	Remote Similarity	NPD3392	Approved
0.6228	Remote Similarity	NPD2482	Clinical (unspecified phase)
0.6227	Remote Similarity	NPD8046	Discontinued
0.6223	Remote Similarity	NPD2130	Discontinued
0.622	Remote Similarity	NPD5014	Discontinued
0.622	Remote Similarity	NPD6230	Discontinued
0.6218	Remote Similarity	NPD5868	Approved
0.6215	Remote Similarity	NPD7729	Clinical (unspecified phase)
0.6215	Remote Similarity	NPD4394	Clinical (unspecified phase)
0.6215	Remote Similarity	NPD2414	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD7273	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD8288	Phase 2
0.6212	Remote Similarity	NPD8287	Phase 1
0.6211	Remote Similarity	NPD7125	Discontinued
0.6206	Remote Similarity	NPD6517	Phase 3
0.6206	Remote Similarity	NPD4876	Phase 3
0.6206	Remote Similarity	NPD4875	Phase 3
0.6203	Remote Similarity	NPD3254	Phase 1
0.6203	Remote Similarity	NPD3255	Phase 1
0.6201	Remote Similarity	NPD6558	Phase 1
0.62	Remote Similarity	NPD5861	Clinical (unspecified phase)
0.6199	Remote Similarity	NPD3386	Phase 2
0.6198	Remote Similarity	NPD5930	Phase 3
0.6192	Remote Similarity	NPD4358	Clinical (unspecified phase)
0.6189	Remote Similarity	NPD983	Clinical (unspecified phase)
0.6189	Remote Similarity	NPD4442	Phase 2
0.6188	Remote Similarity	NPD8054	Approved
0.6188	Remote Similarity	NPD8053	Approved
0.6187	Remote Similarity	NPD6482	Phase 1
0.6183	Remote Similarity	NPD7923	Phase 2
0.6178	Remote Similarity	NPD6804	Clinical (unspecified phase)
0.6178	Remote Similarity	NPD5539	Phase 2
0.6176	Remote Similarity	NPD5866	Approved

Structure

NPC46970 OpenBabel07101719522D 36 39 0 0 0 0 0 0 0 0999 V2000 4.7528 0.2319 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 -0.6651 5.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1897 -1.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5566 0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 3.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 5.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 5.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 3.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 4.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 1.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 5.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 2.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8624 1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 1.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 0.2319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 1.0409 0.0000 N 0 0 0 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 7.3272 2.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 5.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3976 -0.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8135 1.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 15 20 2 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 3 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 23 32 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 25 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	180268
ChEMBL	CHEMBL462883
ZINC

Physicochemical Properties

Molecular Weight:	493.20
ALogP:	-0.565
MLogP:	3
XLogP:	2.66
# Rotatable Bonds:	15
Polar Surface Area:	131
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	36

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