NPASS drugs

Drug Information

Drug ID:	NPD3627
Drug Name:	Dofetilide
Molecular Formula:	C19H27N3O5S2
Canonical SMILES:	CN(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
Standard InCHIKey:	IXTMWRCNAAVVAI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3627

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	172
0.1-0.2	2006
0.2-0.3	9482
0.3-0.4	2834
0.4-0.5	10569
0.5-0.6	5333
0.6-0.7	486
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7362	NPC206372
Intermediate Similarity	0.7362	NPC203424
Intermediate Similarity	0.7168	NPC473432
Intermediate Similarity	0.7152	NPC189724
Intermediate Similarity	0.7152	NPC212850
Intermediate Similarity	0.7152	NPC83289
Intermediate Similarity	0.707	NPC307682
Intermediate Similarity	0.7006	NPC315257
Remote Similarity	0.6975	NPC247298
Remote Similarity	0.6954	NPC328267
Remote Similarity	0.6897	NPC26524
Remote Similarity	0.6894	NPC476462
Remote Similarity	0.689	NPC245974
Remote Similarity	0.6883	NPC172403
Remote Similarity	0.6872	NPC469831
Remote Similarity	0.6842	NPC255253
Remote Similarity	0.6832	NPC314113
Remote Similarity	0.6816	NPC288305
Remote Similarity	0.6815	NPC274732
Remote Similarity	0.681	NPC260601
Remote Similarity	0.68	NPC263835
Remote Similarity	0.6784	NPC93653
Remote Similarity	0.6781	NPC264782
Remote Similarity	0.6763	NPC70172
Remote Similarity	0.6753	NPC320242
Remote Similarity	0.6753	NPC141739
Remote Similarity	0.6753	NPC136112
Remote Similarity	0.6732	NPC217277
Remote Similarity	0.6711	NPC323948
Remote Similarity	0.6709	NPC471953
Remote Similarity	0.6708	NPC231163
Remote Similarity	0.6708	NPC319645
Remote Similarity	0.6708	NPC318591
Remote Similarity	0.6687	NPC237227
Remote Similarity	0.6686	NPC306366
Remote Similarity	0.6667	NPC471315
Remote Similarity	0.6667	NPC204179
Remote Similarity	0.6667	NPC473460
Remote Similarity	0.6667	NPC471314
Remote Similarity	0.6648	NPC469829
Remote Similarity	0.6629	NPC471652
Remote Similarity	0.6627	NPC13397
Remote Similarity	0.6627	NPC189908
Remote Similarity	0.6624	NPC471306
Remote Similarity	0.6624	NPC471321
Remote Similarity	0.6623	NPC256369
Remote Similarity	0.6614	NPC314948
Remote Similarity	0.6604	NPC97870
Remote Similarity	0.6604	NPC307123
Remote Similarity	0.6604	NPC247018
Remote Similarity	0.6603	NPC218323
Remote Similarity	0.6597	NPC186469
Remote Similarity	0.6585	NPC213206
Remote Similarity	0.6585	NPC188163
Remote Similarity	0.6585	NPC474915
Remote Similarity	0.6585	NPC328750
Remote Similarity	0.6584	NPC138365
Remote Similarity	0.6579	NPC41801
Remote Similarity	0.6579	NPC321133
Remote Similarity	0.6575	NPC226914
Remote Similarity	0.6575	NPC95977
Remote Similarity	0.6573	NPC73280
Remote Similarity	0.6573	NPC42383
Remote Similarity	0.6562	NPC266425
Remote Similarity	0.6556	NPC285941
Remote Similarity	0.6552	NPC97811
Remote Similarity	0.6552	NPC315498
Remote Similarity	0.6552	NPC230942
Remote Similarity	0.6541	NPC469830
Remote Similarity	0.6534	NPC475393
Remote Similarity	0.6534	NPC314861
Remote Similarity	0.6532	NPC301163
Remote Similarity	0.6529	NPC47672
Remote Similarity	0.6527	NPC9373
Remote Similarity	0.6527	NPC110337
Remote Similarity	0.6526	NPC478049
Remote Similarity	0.6524	NPC314682
Remote Similarity	0.6522	NPC313886
Remote Similarity	0.6522	NPC29650
Remote Similarity	0.6522	NPC473007
Remote Similarity	0.6516	NPC315632
Remote Similarity	0.6516	NPC211218
Remote Similarity	0.6512	NPC233926
Remote Similarity	0.65	NPC313918
Remote Similarity	0.65	NPC118419
Remote Similarity	0.6494	NPC231862
Remote Similarity	0.6485	NPC204546
Remote Similarity	0.6481	NPC11147
Remote Similarity	0.6477	NPC254700
Remote Similarity	0.6477	NPC24954
Remote Similarity	0.6471	NPC289330
Remote Similarity	0.6471	NPC53596
Remote Similarity	0.6471	NPC160120
Remote Similarity	0.6471	NPC471308
Remote Similarity	0.6471	NPC473008
Remote Similarity	0.6471	NPC17388
Remote Similarity	0.6467	NPC222982
Remote Similarity	0.6462	NPC473422
Remote Similarity	0.6448	NPC190461
Remote Similarity	0.6437	NPC25084
Remote Similarity	0.6437	NPC247639
Remote Similarity	0.6429	NPC318357
Remote Similarity	0.6425	NPC85482
Remote Similarity	0.6425	NPC471648
Remote Similarity	0.6419	NPC21890
Remote Similarity	0.6416	NPC10730
Remote Similarity	0.6416	NPC10875
Remote Similarity	0.6415	NPC283079
Remote Similarity	0.6413	NPC98197
Remote Similarity	0.6407	NPC128019
Remote Similarity	0.6407	NPC136860
Remote Similarity	0.6407	NPC476567
Remote Similarity	0.6405	NPC43275
Remote Similarity	0.6402	NPC476475
Remote Similarity	0.6402	NPC253429
Remote Similarity	0.6398	NPC208022
Remote Similarity	0.6395	NPC24777
Remote Similarity	0.6392	NPC111492
Remote Similarity	0.6391	NPC296085
Remote Similarity	0.6386	NPC470925
Remote Similarity	0.6386	NPC323204
Remote Similarity	0.6384	NPC299582
Remote Similarity	0.6379	NPC93593
Remote Similarity	0.6379	NPC80129
Remote Similarity	0.6379	NPC187022
Remote Similarity	0.6375	NPC160193
Remote Similarity	0.6374	NPC60538
Remote Similarity	0.6374	NPC207824
Remote Similarity	0.6369	NPC95733
Remote Similarity	0.6369	NPC62101
Remote Similarity	0.6364	NPC21425
Remote Similarity	0.6364	NPC57105
Remote Similarity	0.6358	NPC303370
Remote Similarity	0.6358	NPC160692
Remote Similarity	0.6353	NPC210437
Remote Similarity	0.6353	NPC476144
Remote Similarity	0.6353	NPC106295
Remote Similarity	0.6353	NPC51957
Remote Similarity	0.6353	NPC16107
Remote Similarity	0.6349	NPC475411
Remote Similarity	0.6346	NPC298486
Remote Similarity	0.6341	NPC42793
Remote Similarity	0.6341	NPC167944
Remote Similarity	0.6341	NPC231884
Remote Similarity	0.6335	NPC313466
Remote Similarity	0.6331	NPC185838
Remote Similarity	0.6331	NPC473769
Remote Similarity	0.633	NPC217294
Remote Similarity	0.6329	NPC29477
Remote Similarity	0.6329	NPC250476
Remote Similarity	0.6328	NPC292143
Remote Similarity	0.6328	NPC139506
Remote Similarity	0.6324	NPC314659
Remote Similarity	0.6322	NPC156311
Remote Similarity	0.6316	NPC7467
Remote Similarity	0.6316	NPC24233
Remote Similarity	0.6316	NPC135538
Remote Similarity	0.6316	NPC428
Remote Similarity	0.6316	NPC76412
Remote Similarity	0.6316	NPC246587
Remote Similarity	0.6316	NPC258992
Remote Similarity	0.6316	NPC475959
Remote Similarity	0.6316	NPC476571
Remote Similarity	0.6316	NPC147390
Remote Similarity	0.6313	NPC478075
Remote Similarity	0.631	NPC276674
Remote Similarity	0.631	NPC33902
Remote Similarity	0.631	NPC78530
Remote Similarity	0.6308	NPC214368
Remote Similarity	0.6303	NPC193528
Remote Similarity	0.6301	NPC277669
Remote Similarity	0.6301	NPC76213
Remote Similarity	0.6296	NPC470392
Remote Similarity	0.6296	NPC474059
Remote Similarity	0.6294	NPC71629
Remote Similarity	0.6294	NPC316797
Remote Similarity	0.6292	NPC313375
Remote Similarity	0.6292	NPC314725
Remote Similarity	0.6287	NPC123761
Remote Similarity	0.6282	NPC211992
Remote Similarity	0.6279	NPC258222
Remote Similarity	0.6279	NPC40209
Remote Similarity	0.6276	NPC311357
Remote Similarity	0.6273	NPC473987
Remote Similarity	0.6271	NPC177404
Remote Similarity	0.627	NPC116096
Remote Similarity	0.627	NPC197335
Remote Similarity	0.6265	NPC36434
Remote Similarity	0.6258	NPC325568
Remote Similarity	0.6258	NPC297584
Remote Similarity	0.6257	NPC476151
Remote Similarity	0.6257	NPC191376
Remote Similarity	0.6257	NPC249405
Remote Similarity	0.6257	NPC179825
Remote Similarity	0.6257	NPC321505
Remote Similarity	0.625	NPC475133
Remote Similarity	0.625	NPC168750
Remote Similarity	0.625	NPC243626
Remote Similarity	0.625	NPC126519
Remote Similarity	0.625	NPC230313

Drug Structure

NPD3627 OpenBabel08211703112D 31 32 0 0 0 0 0 0 0 0999 V2000 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 6.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 16 2 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 27 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 21 31 1 0 0 0 0 23 28 2 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000495
DrugBank	DB00204
ChEMBL	CHEMBL473
IUPHAR/BPS	2604
PharmaGKB	PA449389
KEGG Drug	D00647
PubChem CID	71329
ChEBI	4681
CAS Number	115256-11-6

Drug Properties

Molecular Weight	441.14
ALogP	-1.4166
MLogP	2.45
XLogP	2.746
HDA	7
HBD	2
Rotatable Bonds	14
TPSA	121.57
RO5 Violation	1