Drug Information

Drug ID:  NPD5490
Drug Name:  A-81988
Molecular Formula:  C23H22N6O2
Canonical SMILES:  CCCN(c1ncccc1C(=O)O)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
Standard InCHI:  InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
Standard InCHIKey:  DLMNZGAILMQDHA-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5490

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 0.7668 NPC116622
Intermediate Similarity 0.7429 NPC474916
Intermediate Similarity 0.7364 NPC62995
Intermediate Similarity 0.7157 NPC164340
Intermediate Similarity 0.712 NPC167400
Intermediate Similarity 0.7101 NPC285923
Intermediate Similarity 0.7078 NPC243850
Intermediate Similarity 0.7048 NPC44354
Remote Similarity 0.6979 NPC230085
Remote Similarity 0.6979 NPC159630
Remote Similarity 0.6972 NPC57398
Remote Similarity 0.6954 NPC263455
Remote Similarity 0.6909 NPC289086
Remote Similarity 0.6904 NPC312860
Remote Similarity 0.6844 NPC471603
Remote Similarity 0.684 NPC278434
Remote Similarity 0.684 NPC229893
Remote Similarity 0.6818 NPC107287
Remote Similarity 0.6816 NPC63041
Remote Similarity 0.6815 NPC74619
Remote Similarity 0.6798 NPC477908
Remote Similarity 0.6798 NPC206343
Remote Similarity 0.6798 NPC6981
Remote Similarity 0.6786 NPC304179
Remote Similarity 0.6786 NPC112741
Remote Similarity 0.6786 NPC472550
Remote Similarity 0.6786 NPC48042
Remote Similarity 0.677 NPC153980
Remote Similarity 0.677 NPC6865
Remote Similarity 0.6769 NPC294579
Remote Similarity 0.6769 NPC144779
Remote Similarity 0.6767 NPC130570
Remote Similarity 0.6766 NPC113812
Remote Similarity 0.6754 NPC42678
Remote Similarity 0.6754 NPC470306
Remote Similarity 0.6754 NPC477909
Remote Similarity 0.6754 NPC477907
Remote Similarity 0.6739 NPC216428
Remote Similarity 0.6739 NPC301368
Remote Similarity 0.6739 NPC472555
Remote Similarity 0.6739 NPC84815
Remote Similarity 0.6731 NPC476419
Remote Similarity 0.6729 NPC472289
Remote Similarity 0.6726 NPC72956
Remote Similarity 0.6725 NPC471014
Remote Similarity 0.6725 NPC475408
Remote Similarity 0.6725 NPC471016
Remote Similarity 0.6724 NPC127720
Remote Similarity 0.6724 NPC127026
Remote Similarity 0.6714 NPC317010
Remote Similarity 0.6707 NPC63109
Remote Similarity 0.6698 NPC207851
Remote Similarity 0.6697 NPC471944
Remote Similarity 0.6696 NPC472553
Remote Similarity 0.6696 NPC62367
Remote Similarity 0.6695 NPC471980
Remote Similarity 0.6683 NPC317054
Remote Similarity 0.6683 NPC98187
Remote Similarity 0.6667 NPC282247
Remote Similarity 0.6667 NPC273532
Remote Similarity 0.6667 NPC282103
Remote Similarity 0.6652 NPC477911
Remote Similarity 0.6652 NPC82370
Remote Similarity 0.6651 NPC146724
Remote Similarity 0.6638 NPC319128
Remote Similarity 0.6638 NPC228331
Remote Similarity 0.6638 NPC4421
Remote Similarity 0.6623 NPC471193
Remote Similarity 0.6623 NPC473115
Remote Similarity 0.6623 NPC471194
Remote Similarity 0.6623 NPC212768
Remote Similarity 0.6623 NPC75600
Remote Similarity 0.6623 NPC158020
Remote Similarity 0.6623 NPC6576
Remote Similarity 0.6623 NPC473089
Remote Similarity 0.662 NPC83111
Remote Similarity 0.6609 NPC471192
Remote Similarity 0.6609 NPC477910
Remote Similarity 0.6609 NPC177996
Remote Similarity 0.6609 NPC477912
Remote Similarity 0.6609 NPC147983
Remote Similarity 0.6607 NPC472259
Remote Similarity 0.6602 NPC41717
Remote Similarity 0.6596 NPC477899
Remote Similarity 0.6596 NPC477900
Remote Similarity 0.6596 NPC477902
Remote Similarity 0.6596 NPC328154
Remote Similarity 0.6595 NPC48317
Remote Similarity 0.6593 NPC116555
Remote Similarity 0.659 NPC138370
Remote Similarity 0.6587 NPC249614
Remote Similarity 0.6583 NPC327769
Remote Similarity 0.658 NPC114310
Remote Similarity 0.658 NPC27041
Remote Similarity 0.6578 NPC309498
Remote Similarity 0.6568 NPC473506
Remote Similarity 0.6567 NPC477901
Remote Similarity 0.656 NPC56170
Remote Similarity 0.6557 NPC171393
Remote Similarity 0.6557 NPC295452
Remote Similarity 0.6553 NPC76565
Remote Similarity 0.6553 NPC250807
Remote Similarity 0.6553 NPC57797
Remote Similarity 0.655 NPC476467
Remote Similarity 0.654 NPC122968
Remote Similarity 0.654 NPC328186
Remote Similarity 0.654 NPC476110
Remote Similarity 0.654 NPC477787
Remote Similarity 0.654 NPC228377
Remote Similarity 0.654 NPC211920
Remote Similarity 0.654 NPC87152
Remote Similarity 0.654 NPC124029
Remote Similarity 0.654 NPC475600
Remote Similarity 0.654 NPC475631
Remote Similarity 0.6538 NPC473317
Remote Similarity 0.6538 NPC477903
Remote Similarity 0.6528 NPC29702
Remote Similarity 0.6527 NPC316841
Remote Similarity 0.6527 NPC477906
Remote Similarity 0.6527 NPC475303
Remote Similarity 0.6527 NPC475596
Remote Similarity 0.6525 NPC475498
Remote Similarity 0.6525 NPC473850
Remote Similarity 0.6525 NPC475137
Remote Similarity 0.6522 NPC165837
Remote Similarity 0.652 NPC266249
Remote Similarity 0.6516 NPC329024
Remote Similarity 0.6513 NPC475644
Remote Similarity 0.6513 NPC470486
Remote Similarity 0.6513 NPC471977
Remote Similarity 0.6513 NPC471190
Remote Similarity 0.6511 NPC220851
Remote Similarity 0.6511 NPC235364
Remote Similarity 0.6509 NPC267811
Remote Similarity 0.65 NPC135950
Remote Similarity 0.65 NPC202812
Remote Similarity 0.65 NPC30456
Remote Similarity 0.6498 NPC148860
Remote Similarity 0.6498 NPC321708
Remote Similarity 0.6496 NPC276657
Remote Similarity 0.6495 NPC243058
Remote Similarity 0.6494 NPC264674
Remote Similarity 0.6491 NPC472752
Remote Similarity 0.649 NPC70949
Remote Similarity 0.6488 NPC477549
Remote Similarity 0.6486 NPC131887
Remote Similarity 0.648 NPC471536
Remote Similarity 0.6478 NPC323551
Remote Similarity 0.6478 NPC280473
Remote Similarity 0.6471 NPC285411
Remote Similarity 0.6471 NPC14116
Remote Similarity 0.6471 NPC475601
Remote Similarity 0.6471 NPC146824
Remote Similarity 0.6463 NPC123839
Remote Similarity 0.6463 NPC309845
Remote Similarity 0.6458 NPC150698
Remote Similarity 0.6458 NPC473689
Remote Similarity 0.6458 NPC96801
Remote Similarity 0.6458 NPC292416
Remote Similarity 0.6457 NPC123395
Remote Similarity 0.6457 NPC103361
Remote Similarity 0.6456 NPC125597
Remote Similarity 0.6456 NPC26881
Remote Similarity 0.6455 NPC103230
Remote Similarity 0.645 NPC51008
Remote Similarity 0.645 NPC41724
Remote Similarity 0.6446 NPC170751
Remote Similarity 0.6446 NPC475406
Remote Similarity 0.6445 NPC139763
Remote Similarity 0.6445 NPC469938
Remote Similarity 0.6444 NPC328318
Remote Similarity 0.6444 NPC475362
Remote Similarity 0.6444 NPC328596
Remote Similarity 0.6444 NPC134384
Remote Similarity 0.6444 NPC311196
Remote Similarity 0.6441 NPC473814
Remote Similarity 0.6441 NPC477788
Remote Similarity 0.6441 NPC227582
Remote Similarity 0.6441 NPC78767
Remote Similarity 0.6441 NPC90229
Remote Similarity 0.6432 NPC320324
Remote Similarity 0.6432 NPC244839
Remote Similarity 0.6432 NPC319880
Remote Similarity 0.6429 NPC470279
Remote Similarity 0.6425 NPC93390
Remote Similarity 0.6425 NPC265100
Remote Similarity 0.6425 NPC97367
Remote Similarity 0.642 NPC38959
Remote Similarity 0.642 NPC327904
Remote Similarity 0.6417 NPC91125
Remote Similarity 0.6413 NPC59033
Remote Similarity 0.6413 NPC324245
Remote Similarity 0.6413 NPC320748
Remote Similarity 0.6413 NPC67288
Remote Similarity 0.6413 NPC317672
Remote Similarity 0.6407 NPC118940
Remote Similarity 0.6406 NPC90415
Remote Similarity 0.6405 NPC237702
Remote Similarity 0.6402 NPC271792
Remote Similarity 0.6402 NPC471997

Drug Structure

External Identifiers

TTD   DIB000787
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  414.18
ALogP  -0.8605
MLogP  3.11
XLogP  6.764
HDA  8
HBD  2
Rotatable Bonds  10
TPSA  107.89
RO5 Violation  1