Drug Information

Drug ID:  NPD7986
Drug Name:  Pancuronium Bromide
Molecular Formula:  C35H60N2O4.2BrH
Canonical SMILES:  CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C.[Br-].[Br-]
Standard InCHI:  InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
Standard InCHIKey:  NPIJXCQZLFKBMV-YTGGZNJNSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7986

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 0.7295 NPC476501
Intermediate Similarity 0.7236 NPC476497
Intermediate Similarity 0.7227 NPC470593
Intermediate Similarity 0.7227 NPC470594
Intermediate Similarity 0.7064 NPC220111
Intermediate Similarity 0.704 NPC309249
Remote Similarity 0.693 NPC267217
Remote Similarity 0.693 NPC8009
Remote Similarity 0.693 NPC48127
Remote Similarity 0.693 NPC83047
Remote Similarity 0.6842 NPC36497
Remote Similarity 0.6803 NPC96080
Remote Similarity 0.6803 NPC99905
Remote Similarity 0.6803 NPC208118
Remote Similarity 0.6752 NPC139778
Remote Similarity 0.675 NPC476502
Remote Similarity 0.675 NPC476955
Remote Similarity 0.6729 NPC312637
Remote Similarity 0.6695 NPC474459
Remote Similarity 0.6693 NPC212106
Remote Similarity 0.6667 NPC292819
Remote Similarity 0.6641 NPC476967
Remote Similarity 0.6639 NPC475887
Remote Similarity 0.6639 NPC474452
Remote Similarity 0.6636 NPC155985
Remote Similarity 0.6615 NPC262050
Remote Similarity 0.6612 NPC165396
Remote Similarity 0.6587 NPC476503
Remote Similarity 0.6583 NPC28224
Remote Similarity 0.6583 NPC478137
Remote Similarity 0.6529 NPC135431
Remote Similarity 0.6518 NPC473537
Remote Similarity 0.6481 NPC323156
Remote Similarity 0.648 NPC476504
Remote Similarity 0.6475 NPC209252
Remote Similarity 0.6471 NPC472313
Remote Similarity 0.6471 NPC72753
Remote Similarity 0.646 NPC252564
Remote Similarity 0.646 NPC475249
Remote Similarity 0.6441 NPC470595
Remote Similarity 0.6417 NPC66862
Remote Similarity 0.641 NPC86906
Remote Similarity 0.6404 NPC201712
Remote Similarity 0.6364 NPC80834
Remote Similarity 0.6364 NPC469968
Remote Similarity 0.6348 NPC475518
Remote Similarity 0.6346 NPC109533
Remote Similarity 0.6343 NPC474210
Remote Similarity 0.6339 NPC174117
Remote Similarity 0.6325 NPC470596
Remote Similarity 0.632 NPC475340
Remote Similarity 0.6299 NPC472458
Remote Similarity 0.6283 NPC476903
Remote Similarity 0.6283 NPC289140
Remote Similarity 0.625 NPC473477
Remote Similarity 0.625 NPC473994
Remote Similarity 0.6239 NPC241879
Remote Similarity 0.6226 NPC323180
Remote Similarity 0.622 NPC242692
Remote Similarity 0.6186 NPC475239
Remote Similarity 0.6186 NPC212874
Remote Similarity 0.6179 NPC477963
Remote Similarity 0.6168 NPC175419
Remote Similarity 0.616 NPC221196
Remote Similarity 0.616 NPC39485
Remote Similarity 0.6154 NPC233274
Remote Similarity 0.6154 NPC194750
Remote Similarity 0.6154 NPC470592
Remote Similarity 0.6154 NPC287638
Remote Similarity 0.6148 NPC79238
Remote Similarity 0.6147 NPC21035
Remote Similarity 0.6102 NPC97336
Remote Similarity 0.608 NPC470538
Remote Similarity 0.6055 NPC321340
Remote Similarity 0.6055 NPC323958
Remote Similarity 0.6055 NPC270957
Remote Similarity 0.6055 NPC119633
Remote Similarity 0.6055 NPC171698
Remote Similarity 0.6 NPC473442
Remote Similarity 0.6 NPC476176
Remote Similarity 0.6 NPC120167
Remote Similarity 0.6 NPC220379
Remote Similarity 0.598 NPC272359
Remote Similarity 0.5968 NPC124358
Remote Similarity 0.5968 NPC476498
Remote Similarity 0.5962 NPC212453
Remote Similarity 0.595 NPC46981
Remote Similarity 0.5943 NPC304194
Remote Similarity 0.5943 NPC261616
Remote Similarity 0.5935 NPC287764
Remote Similarity 0.5922 NPC478105
Remote Similarity 0.5909 NPC237286
Remote Similarity 0.5905 NPC471045
Remote Similarity 0.5888 NPC73515
Remote Similarity 0.5887 NPC34977
Remote Similarity 0.5887 NPC246399
Remote Similarity 0.5882 NPC476755
Remote Similarity 0.5873 NPC476499
Remote Similarity 0.5862 NPC296936
Remote Similarity 0.5849 NPC73013
Remote Similarity 0.5849 NPC477287
Remote Similarity 0.5849 NPC305835
Remote Similarity 0.5842 NPC127553
Remote Similarity 0.5842 NPC255050
Remote Similarity 0.584 NPC477291
Remote Similarity 0.5825 NPC477508
Remote Similarity 0.5825 NPC74639
Remote Similarity 0.582 NPC317534
Remote Similarity 0.5818 NPC75810
Remote Similarity 0.5812 NPC470591
Remote Similarity 0.5812 NPC210157
Remote Similarity 0.581 NPC171658
Remote Similarity 0.578 NPC473742
Remote Similarity 0.5763 NPC91604
Remote Similarity 0.5755 NPC243594
Remote Similarity 0.5755 NPC31031
Remote Similarity 0.575 NPC176012
Remote Similarity 0.5741 NPC190940
Remote Similarity 0.5741 NPC192456
Remote Similarity 0.5738 NPC195841
Remote Similarity 0.5738 NPC233256
Remote Similarity 0.5726 NPC95920
Remote Similarity 0.5726 NPC147835
Remote Similarity 0.5726 NPC85001
Remote Similarity 0.5726 NPC253645
Remote Similarity 0.5714 NPC25110
Remote Similarity 0.5714 NPC296686
Remote Similarity 0.5702 NPC77756
Remote Similarity 0.5701 NPC47808
Remote Similarity 0.5701 NPC90839
Remote Similarity 0.5688 NPC61107
Remote Similarity 0.5688 NPC477286
Remote Similarity 0.5688 NPC93630
Remote Similarity 0.5688 NPC286719
Remote Similarity 0.5688 NPC477284
Remote Similarity 0.5688 NPC289486
Remote Similarity 0.5676 NPC266651
Remote Similarity 0.5676 NPC98270
Remote Similarity 0.5674 NPC287885
Remote Similarity 0.5672 NPC94881
Remote Similarity 0.5672 NPC265275
Remote Similarity 0.5672 NPC48886
Remote Similarity 0.5667 NPC476838
Remote Similarity 0.5667 NPC476512
Remote Similarity 0.5667 NPC475574
Remote Similarity 0.5667 NPC476839
Remote Similarity 0.5667 NPC472081
Remote Similarity 0.5667 NPC108227
Remote Similarity 0.566 NPC84868
Remote Similarity 0.566 NPC471151
Remote Similarity 0.5648 NPC474714
Remote Similarity 0.5648 NPC475456
Remote Similarity 0.5645 NPC159367
Remote Similarity 0.5641 NPC57964
Remote Similarity 0.5641 NPC94582
Remote Similarity 0.5636 NPC477285
Remote Similarity 0.5636 NPC5280
Remote Similarity 0.5636 NPC111582
Remote Similarity 0.5631 NPC157422
Remote Similarity 0.5631 NPC100586
Remote Similarity 0.5631 NPC109457
Remote Similarity 0.5625 NPC168231
Remote Similarity 0.5625 NPC21781
Remote Similarity 0.562 NPC471083
Remote Similarity 0.562 NPC310138
Remote Similarity 0.562 NPC470029
Remote Similarity 0.562 NPC114700
Remote Similarity 0.562 NPC134967
Remote Similarity 0.5614 NPC472234
Remote Similarity 0.5614 NPC135005
Remote Similarity 0.5614 NPC472233
Remote Similarity 0.561 NPC258130
Remote Similarity 0.561 NPC55462
Remote Similarity 0.5606 NPC238323
Remote Similarity 0.5603 NPC473678
Remote Similarity 0.5603 NPC93027

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  572.46
ALogP  -3.4624
MLogP  4.65
XLogP  6.586
HDA  4
HBD  0
Rotatable Bonds  12
TPSA  52.6
RO5 Violation  1