NPASS drugs

Drug Information

Drug ID:	NPD7277
Drug Name:	Mibefradil
Molecular Formula:	C29H38FN3O3
Canonical SMILES:	COCC(=O)O[C@]1(CCN(CCCc2nc3c([nH]2)cccc3)C)CCc2c([C@@H]1C(C)C)ccc(c2)F
Standard InCHI:	InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
Standard InCHIKey:	HBNPJJILLOYFJU-VMPREFPWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7277

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	292
0.1-0.2	1672
0.2-0.3	7676
0.3-0.4	15709
0.4-0.5	3182
0.5-0.6	1730
0.6-0.7	627
0.7-0.8	2
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	0.7333	NPC187145
Intermediate Similarity	0.7302	NPC114209
Remote Similarity	0.6923	NPC165201
Remote Similarity	0.6919	NPC300238
Remote Similarity	0.6906	NPC471603
Remote Similarity	0.6897	NPC126492
Remote Similarity	0.6866	NPC313985
Remote Similarity	0.6866	NPC49196
Remote Similarity	0.6866	NPC195461
Remote Similarity	0.6866	NPC79129
Remote Similarity	0.6866	NPC81654
Remote Similarity	0.6866	NPC249150
Remote Similarity	0.6825	NPC119700
Remote Similarity	0.6823	NPC42483
Remote Similarity	0.6804	NPC123019
Remote Similarity	0.6794	NPC19679
Remote Similarity	0.6792	NPC34271
Remote Similarity	0.6779	NPC300688
Remote Similarity	0.6774	NPC50503
Remote Similarity	0.6772	NPC216159
Remote Similarity	0.6761	NPC329858
Remote Similarity	0.6761	NPC206967
Remote Similarity	0.674	NPC251936
Remote Similarity	0.6731	NPC6093
Remote Similarity	0.6727	NPC162730
Remote Similarity	0.6713	NPC181502
Remote Similarity	0.6713	NPC85066
Remote Similarity	0.6712	NPC18661
Remote Similarity	0.6699	NPC198339
Remote Similarity	0.6699	NPC97525
Remote Similarity	0.6682	NPC205403
Remote Similarity	0.6682	NPC314333
Remote Similarity	0.6682	NPC469308
Remote Similarity	0.6681	NPC475778
Remote Similarity	0.6667	NPC234999
Remote Similarity	0.6652	NPC193761
Remote Similarity	0.6652	NPC71238
Remote Similarity	0.6652	NPC474116
Remote Similarity	0.6651	NPC476319
Remote Similarity	0.6635	NPC139291
Remote Similarity	0.6635	NPC469358
Remote Similarity	0.6635	NPC472108
Remote Similarity	0.6634	NPC154293
Remote Similarity	0.662	NPC55493
Remote Similarity	0.6608	NPC235900
Remote Similarity	0.6606	NPC231342
Remote Similarity	0.6605	NPC95783
Remote Similarity	0.6603	NPC151939
Remote Similarity	0.6593	NPC475165
Remote Similarity	0.6588	NPC302191
Remote Similarity	0.6587	NPC317054
Remote Similarity	0.6579	NPC54744
Remote Similarity	0.6564	NPC54981
Remote Similarity	0.6564	NPC250129
Remote Similarity	0.6561	NPC475151
Remote Similarity	0.6558	NPC63199
Remote Similarity	0.6558	NPC46413
Remote Similarity	0.6558	NPC175474
Remote Similarity	0.6558	NPC196251
Remote Similarity	0.6558	NPC111602
Remote Similarity	0.6558	NPC102338
Remote Similarity	0.6553	NPC317430
Remote Similarity	0.655	NPC471284
Remote Similarity	0.6547	NPC477135
Remote Similarity	0.6545	NPC473747
Remote Similarity	0.6544	NPC472113
Remote Similarity	0.654	NPC69843
Remote Similarity	0.6538	NPC472123
Remote Similarity	0.6533	NPC243850
Remote Similarity	0.6528	NPC472112
Remote Similarity	0.6526	NPC472294
Remote Similarity	0.6516	NPC32200
Remote Similarity	0.6511	NPC125597
Remote Similarity	0.6507	NPC282247
Remote Similarity	0.6507	NPC329688
Remote Similarity	0.6507	NPC189812
Remote Similarity	0.65	NPC94428
Remote Similarity	0.65	NPC263937
Remote Similarity	0.6494	NPC96131
Remote Similarity	0.6493	NPC213468
Remote Similarity	0.6488	NPC311276
Remote Similarity	0.6488	NPC476118
Remote Similarity	0.6486	NPC214428
Remote Similarity	0.6484	NPC195314
Remote Similarity	0.6479	NPC472104
Remote Similarity	0.6478	NPC478157
Remote Similarity	0.6475	NPC171393
Remote Similarity	0.6475	NPC295452
Remote Similarity	0.6473	NPC201700
Remote Similarity	0.6471	NPC52557
Remote Similarity	0.6471	NPC102008
Remote Similarity	0.6468	NPC64216
Remote Similarity	0.6465	NPC99428
Remote Similarity	0.6465	NPC311858
Remote Similarity	0.6462	NPC469896
Remote Similarity	0.646	NPC477065
Remote Similarity	0.6458	NPC323752
Remote Similarity	0.6458	NPC323198
Remote Similarity	0.6453	NPC473317
Remote Similarity	0.6452	NPC469470
Remote Similarity	0.6452	NPC469501
Remote Similarity	0.6449	NPC284678
Remote Similarity	0.6444	NPC473376
Remote Similarity	0.6441	NPC235885
Remote Similarity	0.6441	NPC98371
Remote Similarity	0.6441	NPC313884
Remote Similarity	0.6439	NPC470203
Remote Similarity	0.6436	NPC476219
Remote Similarity	0.6435	NPC473547
Remote Similarity	0.6432	NPC158055
Remote Similarity	0.6419	NPC476341
Remote Similarity	0.6419	NPC188387
Remote Similarity	0.6419	NPC163421
Remote Similarity	0.6417	NPC89987
Remote Similarity	0.6416	NPC277350
Remote Similarity	0.6415	NPC270009
Remote Similarity	0.6414	NPC204141
Remote Similarity	0.6413	NPC254240
Remote Similarity	0.6413	NPC199851
Remote Similarity	0.6413	NPC294909
Remote Similarity	0.6413	NPC312870
Remote Similarity	0.6413	NPC128265
Remote Similarity	0.641	NPC61813
Remote Similarity	0.6409	NPC220151
Remote Similarity	0.6409	NPC19692
Remote Similarity	0.6407	NPC477979
Remote Similarity	0.6407	NPC97388
Remote Similarity	0.6403	NPC150447
Remote Similarity	0.6402	NPC472444
Remote Similarity	0.6402	NPC472109
Remote Similarity	0.6402	NPC472110
Remote Similarity	0.6393	NPC472292
Remote Similarity	0.639	NPC470204
Remote Similarity	0.6381	NPC34508
Remote Similarity	0.638	NPC245916
Remote Similarity	0.6376	NPC126066
Remote Similarity	0.6372	NPC477043
Remote Similarity	0.6372	NPC472119
Remote Similarity	0.6368	NPC68354
Remote Similarity	0.6368	NPC241024
Remote Similarity	0.6368	NPC33421
Remote Similarity	0.6364	NPC221100
Remote Similarity	0.6364	NPC234078
Remote Similarity	0.6364	NPC247735
Remote Similarity	0.6364	NPC472295
Remote Similarity	0.6364	NPC81802
Remote Similarity	0.6364	NPC269886
Remote Similarity	0.6364	NPC472210
Remote Similarity	0.6356	NPC476874
Remote Similarity	0.6355	NPC476297
Remote Similarity	0.6355	NPC314394
Remote Similarity	0.6352	NPC267811
Remote Similarity	0.6351	NPC275305
Remote Similarity	0.6351	NPC472586
Remote Similarity	0.6351	NPC37423
Remote Similarity	0.6344	NPC187456
Remote Similarity	0.6343	NPC473189
Remote Similarity	0.6332	NPC478158
Remote Similarity	0.6332	NPC470440
Remote Similarity	0.6329	NPC271797
Remote Similarity	0.6329	NPC40779
Remote Similarity	0.6329	NPC21174
Remote Similarity	0.6329	NPC130570
Remote Similarity	0.6326	NPC48938
Remote Similarity	0.632	NPC75634
Remote Similarity	0.632	NPC294620
Remote Similarity	0.6318	NPC315467
Remote Similarity	0.6313	NPC315555
Remote Similarity	0.6313	NPC94752
Remote Similarity	0.6311	NPC54537
Remote Similarity	0.6311	NPC267423
Remote Similarity	0.631	NPC314882
Remote Similarity	0.6308	NPC16659
Remote Similarity	0.6306	NPC472293
Remote Similarity	0.6304	NPC475422
Remote Similarity	0.6304	NPC123839
Remote Similarity	0.6303	NPC474196
Remote Similarity	0.6298	NPC308906
Remote Similarity	0.6295	NPC472296
Remote Similarity	0.6295	NPC476175
Remote Similarity	0.6295	NPC192674
Remote Similarity	0.6295	NPC74413
Remote Similarity	0.6295	NPC472297
Remote Similarity	0.6293	NPC478010
Remote Similarity	0.6293	NPC478009
Remote Similarity	0.6293	NPC469762
Remote Similarity	0.6288	NPC87755
Remote Similarity	0.6288	NPC61637
Remote Similarity	0.6288	NPC116555
Remote Similarity	0.6286	NPC280548
Remote Similarity	0.6286	NPC194411
Remote Similarity	0.6282	NPC238945
Remote Similarity	0.6279	NPC71037
Remote Similarity	0.6277	NPC320968
Remote Similarity	0.6277	NPC204303
Remote Similarity	0.6276	NPC227908
Remote Similarity	0.6276	NPC79107
Remote Similarity	0.6276	NPC475424
Remote Similarity	0.6276	NPC319232
Remote Similarity	0.6276	NPC24370

Drug Structure

NPD7277 OpenBabel08211711362D 37 40 0 0 1 0 0 0 0 0999 V2000 -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 -0.7765 -2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -2.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0478 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7889 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -3.6742 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 0.8660 2.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -2.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -1.2247 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 -1.8478 -0.7654 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 1.7321 1.0000 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 -5.8230 -2.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 -1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 -2.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -3.1236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 -1.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -2.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 0.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 33 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 19 35 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 34 2 0 0 0 0 27 36 1 0 0 0 0 28 29 1 1 0 0 0 29 15 1 6 0 0 0 29 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000683; DCL000341
DrugBank	DB01388
ChEMBL	CHEMBL45816
IUPHAR/BPS	2522
PharmaGKB	PA450492
KEGG Drug
PubChem CID	60663
ChEBI	6920
CAS Number	116644-53-2

Drug Properties

Molecular Weight	495.29
ALogP	-0.5356
MLogP	3.88
XLogP	6.434
HDA	6
HBD	1
Rotatable Bonds	17
TPSA	67.45
RO5 Violation	2