Drug Information

Drug ID:  NPD5922
Drug Name:  Asapiprant
Molecular Formula:  C24H27N3O7S
Canonical SMILES:  OC(=O)COc1cc(ccc1c1ncco1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC(C)C
Standard InCHI:  InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)
Standard InCHIKey:  ZMZNWNTZRWXTJU-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5922

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 0.7529 NPC477585
Intermediate Similarity 0.7529 NPC477588
Intermediate Similarity 0.7529 NPC477586
Intermediate Similarity 0.7529 NPC477590
Intermediate Similarity 0.7451 NPC477587
Intermediate Similarity 0.7451 NPC477589
Intermediate Similarity 0.7241 NPC316224
Intermediate Similarity 0.7224 NPC161801
Intermediate Similarity 0.7171 NPC128115
Intermediate Similarity 0.7074 NPC258048
Intermediate Similarity 0.707 NPC186351
Intermediate Similarity 0.7063 NPC472435
Intermediate Similarity 0.7057 NPC58209
Remote Similarity 0.6985 NPC184680
Remote Similarity 0.6985 NPC472436
Remote Similarity 0.6981 NPC188400
Remote Similarity 0.6971 NPC471978
Remote Similarity 0.6958 NPC470785
Remote Similarity 0.6957 NPC131885
Remote Similarity 0.6957 NPC471979
Remote Similarity 0.6953 NPC314633
Remote Similarity 0.6948 NPC269367
Remote Similarity 0.6943 NPC166712
Remote Similarity 0.6929 NPC313804
Remote Similarity 0.6929 NPC315804
Remote Similarity 0.6929 NPC298436
Remote Similarity 0.6926 NPC97746
Remote Similarity 0.6923 NPC472286
Remote Similarity 0.6923 NPC472287
Remote Similarity 0.692 NPC146418
Remote Similarity 0.6917 NPC75179
Remote Similarity 0.6917 NPC160100
Remote Similarity 0.6908 NPC34770
Remote Similarity 0.6895 NPC470042
Remote Similarity 0.6894 NPC474183
Remote Similarity 0.6887 NPC205372
Remote Similarity 0.6875 NPC53255
Remote Similarity 0.6875 NPC85879
Remote Similarity 0.6858 NPC260434
Remote Similarity 0.6852 NPC203373
Remote Similarity 0.6852 NPC165964
Remote Similarity 0.685 NPC13603
Remote Similarity 0.6838 NPC16066
Remote Similarity 0.6836 NPC54066
Remote Similarity 0.6832 NPC196718
Remote Similarity 0.683 NPC470784
Remote Similarity 0.6824 NPC314270
Remote Similarity 0.6808 NPC140296
Remote Similarity 0.6794 NPC217176
Remote Similarity 0.6792 NPC472061
Remote Similarity 0.6791 NPC208364
Remote Similarity 0.6779 NPC119134
Remote Similarity 0.6779 NPC99891
Remote Similarity 0.6777 NPC471015
Remote Similarity 0.6775 NPC473833
Remote Similarity 0.6768 NPC102593
Remote Similarity 0.6766 NPC471013
Remote Similarity 0.6766 NPC472434
Remote Similarity 0.6766 NPC148896
Remote Similarity 0.6766 NPC180668
Remote Similarity 0.6763 NPC152620
Remote Similarity 0.6754 NPC124300
Remote Similarity 0.6752 NPC326930
Remote Similarity 0.6752 NPC475301
Remote Similarity 0.6744 NPC198503
Remote Similarity 0.6742 NPC323752
Remote Similarity 0.6741 NPC475533
Remote Similarity 0.6729 NPC291609
Remote Similarity 0.6728 NPC10904
Remote Similarity 0.6727 NPC318068
Remote Similarity 0.6727 NPC328928
Remote Similarity 0.6725 NPC314222
Remote Similarity 0.6725 NPC196449
Remote Similarity 0.6719 NPC169402
Remote Similarity 0.6718 NPC194740
Remote Similarity 0.6716 NPC475315
Remote Similarity 0.6716 NPC324619
Remote Similarity 0.6706 NPC174672
Remote Similarity 0.6705 NPC174760
Remote Similarity 0.6702 NPC101312
Remote Similarity 0.6691 NPC173250
Remote Similarity 0.6691 NPC282346
Remote Similarity 0.668 NPC152768
Remote Similarity 0.668 NPC148183
Remote Similarity 0.6679 NPC129897
Remote Similarity 0.6679 NPC310618
Remote Similarity 0.6679 NPC168922
Remote Similarity 0.6667 NPC120513
Remote Similarity 0.6667 NPC287208
Remote Similarity 0.6654 NPC148889
Remote Similarity 0.6654 NPC1608
Remote Similarity 0.6654 NPC478141
Remote Similarity 0.6641 NPC150239
Remote Similarity 0.6641 NPC116238
Remote Similarity 0.664 NPC472284
Remote Similarity 0.664 NPC317572
Remote Similarity 0.6627 NPC264176
Remote Similarity 0.6613 NPC123395
Remote Similarity 0.6608 NPC478013
Remote Similarity 0.6607 NPC209981
Remote Similarity 0.6602 NPC236668
Remote Similarity 0.6593 NPC475844
Remote Similarity 0.658 NPC101350
Remote Similarity 0.6576 NPC146976
Remote Similarity 0.6575 NPC174758
Remote Similarity 0.6573 NPC478012
Remote Similarity 0.6569 NPC63971
Remote Similarity 0.6569 NPC91868
Remote Similarity 0.6565 NPC122436
Remote Similarity 0.6565 NPC322482
Remote Similarity 0.6564 NPC247803
Remote Similarity 0.6562 NPC308137
Remote Similarity 0.6562 NPC310211
Remote Similarity 0.6562 NPC118940
Remote Similarity 0.6561 NPC316403
Remote Similarity 0.656 NPC88923
Remote Similarity 0.656 NPC315634
Remote Similarity 0.656 NPC100734
Remote Similarity 0.6557 NPC107123
Remote Similarity 0.6552 NPC260909
Remote Similarity 0.6552 NPC60621
Remote Similarity 0.6543 NPC235685
Remote Similarity 0.6538 NPC168209
Remote Similarity 0.653 NPC253675
Remote Similarity 0.6527 NPC216612
Remote Similarity 0.6522 NPC133609
Remote Similarity 0.6519 NPC166722
Remote Similarity 0.6519 NPC315411
Remote Similarity 0.6515 NPC24370
Remote Similarity 0.6515 NPC319232
Remote Similarity 0.6514 NPC478010
Remote Similarity 0.6512 NPC477979
Remote Similarity 0.6511 NPC478045
Remote Similarity 0.6509 NPC270515
Remote Similarity 0.6507 NPC72905
Remote Similarity 0.6502 NPC314056
Remote Similarity 0.65 NPC284685
Remote Similarity 0.6493 NPC172222
Remote Similarity 0.6493 NPC22481
Remote Similarity 0.6493 NPC329631
Remote Similarity 0.6493 NPC141053
Remote Similarity 0.6491 NPC244536
Remote Similarity 0.6487 NPC53534
Remote Similarity 0.6486 NPC3207
Remote Similarity 0.6484 NPC15406
Remote Similarity 0.6481 NPC6786
Remote Similarity 0.6481 NPC15801
Remote Similarity 0.6475 NPC314882
Remote Similarity 0.6475 NPC208084
Remote Similarity 0.6473 NPC250448
Remote Similarity 0.6473 NPC74562
Remote Similarity 0.6473 NPC151781
Remote Similarity 0.6473 NPC316181
Remote Similarity 0.6468 NPC182222
Remote Similarity 0.6468 NPC57398
Remote Similarity 0.6468 NPC90875
Remote Similarity 0.6468 NPC39370
Remote Similarity 0.6464 NPC210434
Remote Similarity 0.6464 NPC175150
Remote Similarity 0.6464 NPC243633
Remote Similarity 0.6462 NPC313587
Remote Similarity 0.6462 NPC312645
Remote Similarity 0.6462 NPC137353
Remote Similarity 0.6462 NPC183537
Remote Similarity 0.6462 NPC315893
Remote Similarity 0.6462 NPC316110
Remote Similarity 0.6462 NPC67401
Remote Similarity 0.6462 NPC77878
Remote Similarity 0.6462 NPC305984
Remote Similarity 0.646 NPC124313
Remote Similarity 0.6458 NPC478011
Remote Similarity 0.6455 NPC233334
Remote Similarity 0.6455 NPC473186
Remote Similarity 0.6453 NPC470018
Remote Similarity 0.6447 NPC207283
Remote Similarity 0.6447 NPC84164
Remote Similarity 0.6444 NPC108342
Remote Similarity 0.6442 NPC24019
Remote Similarity 0.6442 NPC278525
Remote Similarity 0.6441 NPC478006
Remote Similarity 0.6439 NPC189079
Remote Similarity 0.6439 NPC65277
Remote Similarity 0.6437 NPC197141
Remote Similarity 0.6437 NPC46561
Remote Similarity 0.6437 NPC303658
Remote Similarity 0.6436 NPC314176
Remote Similarity 0.6423 NPC274982
Remote Similarity 0.6421 NPC315467
Remote Similarity 0.6421 NPC182907
Remote Similarity 0.6421 NPC227824
Remote Similarity 0.6421 NPC189903
Remote Similarity 0.6418 NPC191489
Remote Similarity 0.6418 NPC474688
Remote Similarity 0.6418 NPC185197
Remote Similarity 0.6416 NPC244543
Remote Similarity 0.6415 NPC179287
Remote Similarity 0.6415 NPC21638
Remote Similarity 0.6414 NPC195788
Remote Similarity 0.6414 NPC237901
Remote Similarity 0.641 NPC210296

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  501.16
ALogP  -1.7286
MLogP  2.89
XLogP  2.536
HDA  7
HBD  1
Rotatable Bonds  12
TPSA  130.79
RO5 Violation  0