Drug Information

Drug ID:  NPD7432
Drug Name:  Nelivaptan
Molecular Formula:  C30H32ClN3O8S
Canonical SMILES:  COc1cc(OC)ccc1S(=O)(=O)N1c2ccc(cc2[C@@](C1=O)(N1C[C@@H](C[C@H]1C(=O)N(C)C)O)c1ccccc1OC)Cl
Standard InCHI:  InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
Standard InCHIKey:  NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7432

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
Remote Similarity 0.6653 NPC234772
Remote Similarity 0.6653 NPC470484
Remote Similarity 0.6653 NPC473458
Remote Similarity 0.664 NPC122886
Remote Similarity 0.6571 NPC288110
Remote Similarity 0.6571 NPC219397
Remote Similarity 0.6543 NPC189661
Remote Similarity 0.6537 NPC204970
Remote Similarity 0.652 NPC471513
Remote Similarity 0.6473 NPC477160
Remote Similarity 0.6468 NPC100863
Remote Similarity 0.6461 NPC127996
Remote Similarity 0.6459 NPC49583
Remote Similarity 0.6459 NPC304837
Remote Similarity 0.6459 NPC476258
Remote Similarity 0.6458 NPC478075
Remote Similarity 0.645 NPC474059
Remote Similarity 0.6444 NPC87714
Remote Similarity 0.6437 NPC222046
Remote Similarity 0.6426 NPC148124
Remote Similarity 0.6417 NPC195787
Remote Similarity 0.6417 NPC246140
Remote Similarity 0.6414 NPC138830
Remote Similarity 0.6411 NPC10653
Remote Similarity 0.6411 NPC318525
Remote Similarity 0.6409 NPC113455
Remote Similarity 0.6395 NPC473004
Remote Similarity 0.6389 NPC248903
Remote Similarity 0.6386 NPC329830
Remote Similarity 0.6386 NPC99724
Remote Similarity 0.6371 NPC475609
Remote Similarity 0.6368 NPC470485
Remote Similarity 0.6367 NPC473006
Remote Similarity 0.6357 NPC301501
Remote Similarity 0.6349 NPC26928
Remote Similarity 0.6345 NPC67904
Remote Similarity 0.634 NPC243626
Remote Similarity 0.6336 NPC120239
Remote Similarity 0.6331 NPC77777
Remote Similarity 0.6327 NPC129624
Remote Similarity 0.6322 NPC198160
Remote Similarity 0.6304 NPC476220
Remote Similarity 0.6304 NPC160113
Remote Similarity 0.6301 NPC217903
Remote Similarity 0.6298 NPC471825
Remote Similarity 0.6293 NPC474183
Remote Similarity 0.6292 NPC311357
Remote Similarity 0.6292 NPC473005
Remote Similarity 0.6282 NPC470483
Remote Similarity 0.6266 NPC473460
Remote Similarity 0.6261 NPC99723
Remote Similarity 0.626 NPC116178
Remote Similarity 0.6255 NPC46259
Remote Similarity 0.6245 NPC166169
Remote Similarity 0.624 NPC14339
Remote Similarity 0.6239 NPC174629
Remote Similarity 0.6236 NPC329932
Remote Similarity 0.6235 NPC321166
Remote Similarity 0.6231 NPC151171
Remote Similarity 0.6231 NPC470784
Remote Similarity 0.623 NPC251071
Remote Similarity 0.6226 NPC476429
Remote Similarity 0.6221 NPC469452
Remote Similarity 0.6216 NPC154922
Remote Similarity 0.6216 NPC472120
Remote Similarity 0.6216 NPC472101
Remote Similarity 0.6213 NPC1820
Remote Similarity 0.6211 NPC477397
Remote Similarity 0.6208 NPC127178
Remote Similarity 0.6207 NPC473007
Remote Similarity 0.6203 NPC230313
Remote Similarity 0.62 NPC303658
Remote Similarity 0.6192 NPC184680
Remote Similarity 0.6186 NPC114039
Remote Similarity 0.6186 NPC206109
Remote Similarity 0.6183 NPC232600
Remote Similarity 0.6172 NPC194740
Remote Similarity 0.617 NPC473008
Remote Similarity 0.6169 NPC470785
Remote Similarity 0.6164 NPC302235
Remote Similarity 0.6163 NPC100573
Remote Similarity 0.6163 NPC139373
Remote Similarity 0.6163 NPC207873
Remote Similarity 0.6161 NPC472106
Remote Similarity 0.616 NPC477395
Remote Similarity 0.616 NPC469451
Remote Similarity 0.616 NPC469722
Remote Similarity 0.6157 NPC1464
Remote Similarity 0.6154 NPC21425
Remote Similarity 0.6145 NPC469450
Remote Similarity 0.6143 NPC472117
Remote Similarity 0.6138 NPC471561
Remote Similarity 0.6134 NPC471563
Remote Similarity 0.6129 NPC159815
Remote Similarity 0.6129 NPC477665
Remote Similarity 0.6128 NPC477396
Remote Similarity 0.6125 NPC477527
Remote Similarity 0.6122 NPC212123
Remote Similarity 0.6119 NPC67401
Remote Similarity 0.6118 NPC231924
Remote Similarity 0.6113 NPC477393
Remote Similarity 0.6111 NPC37957
Remote Similarity 0.6111 NPC153923
Remote Similarity 0.6109 NPC308709
Remote Similarity 0.6102 NPC22689
Remote Similarity 0.6102 NPC283207
Remote Similarity 0.6102 NPC105055
Remote Similarity 0.6094 NPC476436
Remote Similarity 0.6085 NPC223242
Remote Similarity 0.6077 NPC323198
Remote Similarity 0.6076 NPC22476
Remote Similarity 0.6069 NPC131977
Remote Similarity 0.6066 NPC207971
Remote Similarity 0.6065 NPC329480
Remote Similarity 0.6057 NPC308943
Remote Similarity 0.6057 NPC323858
Remote Similarity 0.6048 NPC197125
Remote Similarity 0.6043 NPC262725
Remote Similarity 0.6041 NPC473422
Remote Similarity 0.6041 NPC268077
Remote Similarity 0.6034 NPC473569
Remote Similarity 0.6034 NPC39822
Remote Similarity 0.6034 NPC230539
Remote Similarity 0.6034 NPC29531
Remote Similarity 0.6033 NPC5374
Remote Similarity 0.6032 NPC305984
Remote Similarity 0.6032 NPC126556
Remote Similarity 0.6032 NPC205926
Remote Similarity 0.6031 NPC291173
Remote Similarity 0.6027 NPC472102
Remote Similarity 0.6027 NPC309531
Remote Similarity 0.6025 NPC471436
Remote Similarity 0.6025 NPC15987
Remote Similarity 0.6024 NPC295479
Remote Similarity 0.6024 NPC220241
Remote Similarity 0.6024 NPC274268
Remote Similarity 0.6023 NPC475816
Remote Similarity 0.6018 NPC70172
Remote Similarity 0.6017 NPC161804
Remote Similarity 0.6017 NPC80337
Remote Similarity 0.6016 NPC477161
Remote Similarity 0.6016 NPC55470
Remote Similarity 0.6008 NPC475489
Remote Similarity 0.6008 NPC28510
Remote Similarity 0.6008 NPC182853
Remote Similarity 0.6008 NPC314702
Remote Similarity 0.6007 NPC172355
Remote Similarity 0.6 NPC264938
Remote Similarity 0.6 NPC470482
Remote Similarity 0.6 NPC10732
Remote Similarity 0.6 NPC102760
Remote Similarity 0.6 NPC184933
Remote Similarity 0.6 NPC59827
Remote Similarity 0.6 NPC470481
Remote Similarity 0.5992 NPC19175
Remote Similarity 0.5992 NPC71124
Remote Similarity 0.5992 NPC234933
Remote Similarity 0.5991 NPC475094
Remote Similarity 0.5985 NPC74216
Remote Similarity 0.5984 NPC25961
Remote Similarity 0.5984 NPC14390
Remote Similarity 0.5977 NPC71539
Remote Similarity 0.5977 NPC250960
Remote Similarity 0.5976 NPC30749
Remote Similarity 0.5976 NPC477666
Remote Similarity 0.5975 NPC472540
Remote Similarity 0.5975 NPC303214
Remote Similarity 0.5975 NPC472539
Remote Similarity 0.5975 NPC470787
Remote Similarity 0.597 NPC17160
Remote Similarity 0.597 NPC313720
Remote Similarity 0.5969 NPC266994
Remote Similarity 0.5968 NPC475259
Remote Similarity 0.5968 NPC90185
Remote Similarity 0.5968 NPC470491
Remote Similarity 0.5968 NPC195636
Remote Similarity 0.5968 NPC244425
Remote Similarity 0.5968 NPC15384
Remote Similarity 0.5966 NPC208890
Remote Similarity 0.5966 NPC5630
Remote Similarity 0.5966 NPC169716
Remote Similarity 0.5965 NPC33507
Remote Similarity 0.596 NPC82541
Remote Similarity 0.5959 NPC328700
Remote Similarity 0.5959 NPC119818
Remote Similarity 0.5959 NPC202771
Remote Similarity 0.5959 NPC2173
Remote Similarity 0.5951 NPC470490
Remote Similarity 0.595 NPC472541
Remote Similarity 0.595 NPC472542
Remote Similarity 0.5947 NPC285343
Remote Similarity 0.5947 NPC254700
Remote Similarity 0.5945 NPC87560
Remote Similarity 0.5945 NPC134702
Remote Similarity 0.5945 NPC195120
Remote Similarity 0.5945 NPC82056
Remote Similarity 0.5944 NPC469589
Remote Similarity 0.5941 NPC203628
Remote Similarity 0.594 NPC116096
Remote Similarity 0.5938 NPC118189

Drug Structure

External Identifiers

TTD   DCL001001
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9895468
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  629.16
ALogP  -2.1172
MLogP  3.33
XLogP  2.567
HDA  8
HBD  1
Rotatable Bonds  16
TPSA  134.3
RO5 Violation  0