Drug Information

Drug ID:  NPD7656
Drug Name:  Conivaptan Hydrochloride
Molecular Formula:  C32H26N4O2.ClH
Canonical SMILES:  Cc1[nH]c2c(n1)CCN(c1c2cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1.Cl
Standard InCHI:  InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
Standard InCHIKey:  BTYHAFSDANBVMJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7656

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 0.7919 NPC17273
Intermediate Similarity 0.7919 NPC141612
Intermediate Similarity 0.7919 NPC135601
Intermediate Similarity 0.7908 NPC21429
Intermediate Similarity 0.7757 NPC267811
Intermediate Similarity 0.7711 NPC324091
Intermediate Similarity 0.7688 NPC133003
Intermediate Similarity 0.7619 NPC471191
Intermediate Similarity 0.7588 NPC470205
Intermediate Similarity 0.7547 NPC116555
Intermediate Similarity 0.7487 NPC88110
Intermediate Similarity 0.7358 NPC317701
Intermediate Similarity 0.7327 NPC153980
Intermediate Similarity 0.7327 NPC6865
Intermediate Similarity 0.7317 NPC473666
Intermediate Similarity 0.7313 NPC267078
Intermediate Similarity 0.7313 NPC935
Intermediate Similarity 0.7281 NPC72956
Intermediate Similarity 0.7281 NPC474357
Intermediate Similarity 0.725 NPC151635
Intermediate Similarity 0.7236 NPC161861
Intermediate Similarity 0.7236 NPC252572
Intermediate Similarity 0.7193 NPC470323
Intermediate Similarity 0.7171 NPC476341
Intermediate Similarity 0.7171 NPC99939
Intermediate Similarity 0.7171 NPC308931
Intermediate Similarity 0.7169 NPC471193
Intermediate Similarity 0.7169 NPC471194
Intermediate Similarity 0.7158 NPC114209
Intermediate Similarity 0.7149 NPC471192
Intermediate Similarity 0.7143 NPC16659
Intermediate Similarity 0.7122 NPC477003
Intermediate Similarity 0.7109 NPC102592
Intermediate Similarity 0.7109 NPC79356
Intermediate Similarity 0.7094 NPC265710
Intermediate Similarity 0.7081 NPC476460
Intermediate Similarity 0.7077 NPC76982
Intermediate Similarity 0.7073 NPC117027
Intermediate Similarity 0.7064 NPC71238
Intermediate Similarity 0.7044 NPC473380
Intermediate Similarity 0.7044 NPC240088
Intermediate Similarity 0.702 NPC271797
Intermediate Similarity 0.702 NPC21174
Intermediate Similarity 0.7018 NPC243850
Intermediate Similarity 0.7 NPC69843
Remote Similarity 0.6982 NPC282247
Remote Similarity 0.6976 NPC91179
Remote Similarity 0.6974 NPC476297
Remote Similarity 0.6968 NPC54981
Remote Similarity 0.6965 NPC471943
Remote Similarity 0.6963 NPC470440
Remote Similarity 0.6954 NPC300238
Remote Similarity 0.6944 NPC471944
Remote Similarity 0.692 NPC322064
Remote Similarity 0.686 NPC191415
Remote Similarity 0.6854 NPC304203
Remote Similarity 0.6854 NPC326422
Remote Similarity 0.6845 NPC11126
Remote Similarity 0.6844 NPC470732
Remote Similarity 0.6816 NPC115232
Remote Similarity 0.6812 NPC220851
Remote Similarity 0.6802 NPC476219
Remote Similarity 0.68 NPC470203
Remote Similarity 0.68 NPC194881
Remote Similarity 0.6798 NPC323969
Remote Similarity 0.6794 NPC228835
Remote Similarity 0.6792 NPC329858
Remote Similarity 0.6789 NPC63109
Remote Similarity 0.6788 NPC204141
Remote Similarity 0.678 NPC317054
Remote Similarity 0.6773 NPC473376
Remote Similarity 0.677 NPC147983
Remote Similarity 0.677 NPC177996
Remote Similarity 0.6769 NPC474896
Remote Similarity 0.6767 NPC157931
Remote Similarity 0.6767 NPC257851
Remote Similarity 0.6765 NPC472207
Remote Similarity 0.6759 NPC167710
Remote Similarity 0.6756 NPC31700
Remote Similarity 0.675 NPC470204
Remote Similarity 0.6746 NPC102755
Remote Similarity 0.6739 NPC31097
Remote Similarity 0.6738 NPC471762
Remote Similarity 0.6738 NPC66777
Remote Similarity 0.673 NPC94752
Remote Similarity 0.6729 NPC272458
Remote Similarity 0.6728 NPC474389
Remote Similarity 0.6725 NPC272174
Remote Similarity 0.6715 NPC284775
Remote Similarity 0.6714 NPC472112
Remote Similarity 0.6712 NPC477065
Remote Similarity 0.67 NPC56233
Remote Similarity 0.6697 NPC268744
Remote Similarity 0.6697 NPC153123
Remote Similarity 0.6697 NPC201266
Remote Similarity 0.6697 NPC220797
Remote Similarity 0.6697 NPC477004
Remote Similarity 0.6697 NPC474318
Remote Similarity 0.6697 NPC475914
Remote Similarity 0.6696 NPC470731
Remote Similarity 0.6683 NPC478182
Remote Similarity 0.6667 NPC196251
Remote Similarity 0.6667 NPC166209
Remote Similarity 0.6667 NPC111602
Remote Similarity 0.6667 NPC284635
Remote Similarity 0.6667 NPC13456
Remote Similarity 0.6667 NPC269203
Remote Similarity 0.6667 NPC63199
Remote Similarity 0.6667 NPC478186
Remote Similarity 0.6667 NPC102338
Remote Similarity 0.6667 NPC77241
Remote Similarity 0.6652 NPC477979
Remote Similarity 0.6651 NPC472113
Remote Similarity 0.665 NPC71132
Remote Similarity 0.6637 NPC473218
Remote Similarity 0.6637 NPC470702
Remote Similarity 0.6636 NPC314333
Remote Similarity 0.6636 NPC469308
Remote Similarity 0.6635 NPC234987
Remote Similarity 0.6634 NPC214106
Remote Similarity 0.6633 NPC21605
Remote Similarity 0.6632 NPC216159
Remote Similarity 0.6632 NPC473868
Remote Similarity 0.6632 NPC63157
Remote Similarity 0.6624 NPC187145
Remote Similarity 0.662 NPC474180
Remote Similarity 0.662 NPC188821
Remote Similarity 0.662 NPC17059
Remote Similarity 0.6618 NPC293216
Remote Similarity 0.6616 NPC117032
Remote Similarity 0.6608 NPC470703
Remote Similarity 0.6606 NPC134657
Remote Similarity 0.6602 NPC6982
Remote Similarity 0.6601 NPC478184
Remote Similarity 0.6596 NPC156003
Remote Similarity 0.659 NPC19692
Remote Similarity 0.659 NPC220151
Remote Similarity 0.6584 NPC122141
Remote Similarity 0.658 NPC115611
Remote Similarity 0.6574 NPC472292
Remote Similarity 0.6573 NPC160381
Remote Similarity 0.6567 NPC40455
Remote Similarity 0.6567 NPC476817
Remote Similarity 0.656 NPC74619
Remote Similarity 0.656 NPC472293
Remote Similarity 0.6553 NPC476491
Remote Similarity 0.6544 NPC269886
Remote Similarity 0.6544 NPC472295
Remote Similarity 0.6544 NPC247735
Remote Similarity 0.6544 NPC81802
Remote Similarity 0.6544 NPC472210
Remote Similarity 0.654 NPC113626
Remote Similarity 0.6538 NPC469529
Remote Similarity 0.6537 NPC48317
Remote Similarity 0.6537 NPC114637
Remote Similarity 0.6535 NPC293487
Remote Similarity 0.6535 NPC54744
Remote Similarity 0.6532 NPC162730
Remote Similarity 0.653 NPC141454
Remote Similarity 0.653 NPC227582
Remote Similarity 0.6522 NPC477715
Remote Similarity 0.6522 NPC238945
Remote Similarity 0.652 NPC271734
Remote Similarity 0.652 NPC317105
Remote Similarity 0.6516 NPC252338
Remote Similarity 0.6514 NPC294693
Remote Similarity 0.6512 NPC175474
Remote Similarity 0.6507 NPC478157
Remote Similarity 0.6502 NPC171393
Remote Similarity 0.6502 NPC295452
Remote Similarity 0.6502 NPC229173
Remote Similarity 0.65 NPC295021
Remote Similarity 0.65 NPC34837
Remote Similarity 0.65 NPC325903
Remote Similarity 0.65 NPC281094
Remote Similarity 0.6498 NPC471386
Remote Similarity 0.6498 NPC470729
Remote Similarity 0.6498 NPC477176
Remote Similarity 0.6498 NPC47190
Remote Similarity 0.6495 NPC62749
Remote Similarity 0.6495 NPC476527
Remote Similarity 0.6495 NPC238499
Remote Similarity 0.6494 NPC477714
Remote Similarity 0.6493 NPC40530
Remote Similarity 0.6493 NPC314281
Remote Similarity 0.6493 NPC469896
Remote Similarity 0.6492 NPC198988
Remote Similarity 0.6489 NPC54420
Remote Similarity 0.6488 NPC42372
Remote Similarity 0.6485 NPC299594
Remote Similarity 0.6484 NPC128244
Remote Similarity 0.6482 NPC33421
Remote Similarity 0.6471 NPC472297
Remote Similarity 0.6471 NPC237414
Remote Similarity 0.6471 NPC474877
Remote Similarity 0.6471 NPC472296
Remote Similarity 0.6471 NPC74413
Remote Similarity 0.6468 NPC472846
Remote Similarity 0.6462 NPC472861
Remote Similarity 0.6462 NPC470677

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  498.21
ALogP  -1.9151
MLogP  4.32
XLogP  9.928
HDA  6
HBD  2
Rotatable Bonds  7
TPSA  78.09
RO5 Violation  1