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.


  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

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