Drug Information

Drug ID:  NPD8401
Drug Name:  Alcuronium
Molecular Formula:  C44H50N4O2
Canonical SMILES:  C=CC[N+]12CC[C@@]34[C@@H]2C[C@@H](/C(=CCO)/C1)C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@+](C/C/1=C/CO)(CC5)CC=C
Standard InCHI:  InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48?/m0/s1
Standard InCHIKey:  MUQUYTSLDVKIOF-BAURZYLOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8401

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 0.8354 NPC286994
Intermediate Similarity 0.8272 NPC473880
Intermediate Similarity 0.8171 NPC320147
Intermediate Similarity 0.8133 NPC186284
Intermediate Similarity 0.8133 NPC22082
Intermediate Similarity 0.811 NPC475097
Intermediate Similarity 0.8075 NPC475420
Intermediate Similarity 0.7939 NPC473743
Intermediate Similarity 0.7871 NPC469735
Intermediate Similarity 0.7866 NPC63047
Intermediate Similarity 0.7866 NPC475248
Intermediate Similarity 0.7785 NPC206592
Intermediate Similarity 0.7707 NPC469740
Intermediate Similarity 0.7529 NPC476095
Intermediate Similarity 0.7515 NPC469741
Intermediate Similarity 0.7443 NPC285841
Intermediate Similarity 0.7405 NPC329833
Intermediate Similarity 0.7312 NPC264589
Intermediate Similarity 0.7308 NPC162440
Intermediate Similarity 0.7209 NPC242269
Intermediate Similarity 0.7105 NPC145754
Intermediate Similarity 0.703 NPC154602
Intermediate Similarity 0.703 NPC475763
Remote Similarity 0.6995 NPC471386
Remote Similarity 0.6982 NPC276085
Remote Similarity 0.6943 NPC475422
Remote Similarity 0.6937 NPC130251
Remote Similarity 0.6933 NPC475915
Remote Similarity 0.6909 NPC109787
Remote Similarity 0.6886 NPC285381
Remote Similarity 0.6883 NPC478079
Remote Similarity 0.6839 NPC87755
Remote Similarity 0.6826 NPC243756
Remote Similarity 0.6826 NPC66936
Remote Similarity 0.6818 NPC139085
Remote Similarity 0.6818 NPC251212
Remote Similarity 0.6818 NPC214626
Remote Similarity 0.6802 NPC472117
Remote Similarity 0.679 NPC301760
Remote Similarity 0.6766 NPC318086
Remote Similarity 0.675 NPC471123
Remote Similarity 0.6747 NPC212799
Remote Similarity 0.6744 NPC225319
Remote Similarity 0.6733 NPC264580
Remote Similarity 0.6728 NPC243162
Remote Similarity 0.6725 NPC222029
Remote Similarity 0.6724 NPC472106
Remote Similarity 0.6705 NPC282339
Remote Similarity 0.6705 NPC99632
Remote Similarity 0.6705 NPC472120
Remote Similarity 0.6705 NPC472101
Remote Similarity 0.6703 NPC128582
Remote Similarity 0.6686 NPC36495
Remote Similarity 0.6686 NPC122106
Remote Similarity 0.6667 NPC311330
Remote Similarity 0.6606 NPC469537
Remote Similarity 0.6603 NPC252794
Remote Similarity 0.6561 NPC476950
Remote Similarity 0.6549 NPC291610
Remote Similarity 0.6532 NPC113946
Remote Similarity 0.6532 NPC104345
Remote Similarity 0.6524 NPC105055
Remote Similarity 0.6524 NPC22689
Remote Similarity 0.6519 NPC260075
Remote Similarity 0.6515 NPC126066
Remote Similarity 0.6514 NPC85651
Remote Similarity 0.65 NPC475602
Remote Similarity 0.6495 NPC52801
Remote Similarity 0.6494 NPC471122
Remote Similarity 0.6494 NPC193410
Remote Similarity 0.6489 NPC276430
Remote Similarity 0.6488 NPC472100
Remote Similarity 0.6486 NPC307396
Remote Similarity 0.6474 NPC469536
Remote Similarity 0.6465 NPC471946
Remote Similarity 0.6465 NPC471951
Remote Similarity 0.6457 NPC472102
Remote Similarity 0.6457 NPC248117
Remote Similarity 0.6457 NPC309531
Remote Similarity 0.6437 NPC61013
Remote Similarity 0.642 NPC313352
Remote Similarity 0.6414 NPC471945
Remote Similarity 0.6414 NPC471950
Remote Similarity 0.6393 NPC218594
Remote Similarity 0.6393 NPC99043
Remote Similarity 0.6379 NPC477157
Remote Similarity 0.6379 NPC477156
Remote Similarity 0.6364 NPC469560
Remote Similarity 0.6358 NPC478076
Remote Similarity 0.6348 NPC471124
Remote Similarity 0.6333 NPC472118
Remote Similarity 0.6332 NPC475259
Remote Similarity 0.6331 NPC116519
Remote Similarity 0.6321 NPC232130
Remote Similarity 0.6313 NPC477174
Remote Similarity 0.631 NPC52262
Remote Similarity 0.6294 NPC477179
Remote Similarity 0.629 NPC256288
Remote Similarity 0.6278 NPC224970
Remote Similarity 0.6278 NPC223595
Remote Similarity 0.6278 NPC167724
Remote Similarity 0.6278 NPC33507
Remote Similarity 0.6263 NPC254850
Remote Similarity 0.6263 NPC477178
Remote Similarity 0.6263 NPC477180
Remote Similarity 0.6263 NPC477181
Remote Similarity 0.6257 NPC2933
Remote Similarity 0.6257 NPC472294
Remote Similarity 0.625 NPC326575
Remote Similarity 0.625 NPC470491
Remote Similarity 0.625 NPC123241
Remote Similarity 0.6243 NPC229484
Remote Similarity 0.6231 NPC477173
Remote Similarity 0.6231 NPC470490
Remote Similarity 0.623 NPC470483
Remote Similarity 0.6223 NPC259626
Remote Similarity 0.6222 NPC472115
Remote Similarity 0.6222 NPC472114
Remote Similarity 0.6215 NPC474880
Remote Similarity 0.6215 NPC475990
Remote Similarity 0.6215 NPC221786
Remote Similarity 0.6211 NPC292675
Remote Similarity 0.62 NPC166492
Remote Similarity 0.62 NPC470488
Remote Similarity 0.62 NPC473362
Remote Similarity 0.6196 NPC203202
Remote Similarity 0.6196 NPC476441
Remote Similarity 0.6196 NPC264482
Remote Similarity 0.619 NPC473615
Remote Similarity 0.6188 NPC191817
Remote Similarity 0.6188 NPC475359
Remote Similarity 0.6185 NPC473329
Remote Similarity 0.618 NPC229173
Remote Similarity 0.618 NPC474058
Remote Similarity 0.6176 NPC20144
Remote Similarity 0.6176 NPC472103
Remote Similarity 0.6173 NPC9856
Remote Similarity 0.6166 NPC470485
Remote Similarity 0.6154 NPC474897
Remote Similarity 0.6145 NPC293458
Remote Similarity 0.6142 NPC127178
Remote Similarity 0.6136 NPC470507
Remote Similarity 0.6134 NPC221687
Remote Similarity 0.6133 NPC279527
Remote Similarity 0.6133 NPC214960
Remote Similarity 0.6129 NPC6974
Remote Similarity 0.6129 NPC313449
Remote Similarity 0.6117 NPC472027
Remote Similarity 0.6102 NPC29285
Remote Similarity 0.6101 NPC301501
Remote Similarity 0.6095 NPC470301
Remote Similarity 0.6089 NPC255229
Remote Similarity 0.6089 NPC477158
Remote Similarity 0.6089 NPC201424
Remote Similarity 0.6089 NPC81229
Remote Similarity 0.6087 NPC96901
Remote Similarity 0.6087 NPC477185
Remote Similarity 0.6081 NPC474695
Remote Similarity 0.6078 NPC187036
Remote Similarity 0.6075 NPC477187
Remote Similarity 0.6075 NPC223242
Remote Similarity 0.6068 NPC250835
Remote Similarity 0.6066 NPC469915
Remote Similarity 0.6065 NPC313673
Remote Similarity 0.6061 NPC138830
Remote Similarity 0.6061 NPC67904
Remote Similarity 0.6048 NPC267508
Remote Similarity 0.6044 NPC98187
Remote Similarity 0.6043 NPC215795
Remote Similarity 0.6043 NPC176199
Remote Similarity 0.6043 NPC133261
Remote Similarity 0.6033 NPC158129
Remote Similarity 0.6026 NPC192209
Remote Similarity 0.6022 NPC203754
Remote Similarity 0.6022 NPC472122
Remote Similarity 0.6022 NPC24594
Remote Similarity 0.6022 NPC150048
Remote Similarity 0.6019 NPC139373
Remote Similarity 0.6019 NPC473757
Remote Similarity 0.6018 NPC469452
Remote Similarity 0.6011 NPC317430
Remote Similarity 0.6011 NPC472105
Remote Similarity 0.6011 NPC187827
Remote Similarity 0.6 NPC471436
Remote Similarity 0.6 NPC469450
Remote Similarity 0.6 NPC476425
Remote Similarity 0.6 NPC472123
Remote Similarity 0.6 NPC473178
Remote Similarity 0.6 NPC97584
Remote Similarity 0.6 NPC37548
Remote Similarity 0.6 NPC104483
Remote Similarity 0.5978 NPC153694
Remote Similarity 0.5978 NPC211525
Remote Similarity 0.5976 NPC226662
Remote Similarity 0.5972 NPC471506
Remote Similarity 0.5968 NPC470548
Remote Similarity 0.5968 NPC469726
Remote Similarity 0.5968 NPC329338
Remote Similarity 0.5967 NPC476231
Remote Similarity 0.5966 NPC33421

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  666.39
ALogP  -2.408
MLogP  5.64
XLogP  5.234
HDA  4
HBD  2
Rotatable Bonds  8
TPSA  46.94
RO5 Violation  1