Drug Information

Drug ID:  NPD3410
Drug Name:  
Molecular Formula:  C19H20N8O5
Canonical SMILES:  O=C(c1ccc(cc1)NCc1cnc2c(n1)c(N)[nH]c(=N)n2)NC(C(=O)O)CCC(=O)O
Standard InCHI:  InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)
Standard InCHIKey:  TVZGACDUOSZQKY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3410

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
High Similarity 0.9479 NPC147983
High Similarity 0.9479 NPC177996
Intermediate Similarity 0.7937 NPC248862
Intermediate Similarity 0.7937 NPC328611
Intermediate Similarity 0.7853 NPC14849
Intermediate Similarity 0.7812 NPC147298
Intermediate Similarity 0.7812 NPC182057
Intermediate Similarity 0.7812 NPC131450
Intermediate Similarity 0.75 NPC471193
Intermediate Similarity 0.75 NPC471194
Intermediate Similarity 0.7453 NPC72956
Intermediate Similarity 0.7418 NPC153980
Intermediate Similarity 0.7418 NPC6865
Intermediate Similarity 0.7315 NPC471192
Intermediate Similarity 0.7251 NPC473376
Intermediate Similarity 0.7236 NPC314281
Intermediate Similarity 0.7236 NPC40530
Intermediate Similarity 0.7214 NPC228835
Intermediate Similarity 0.7171 NPC210123
Intermediate Similarity 0.7108 NPC17059
Intermediate Similarity 0.71 NPC11126
Intermediate Similarity 0.7091 NPC281049
Intermediate Similarity 0.7085 NPC64216
Intermediate Similarity 0.7067 NPC476491
Intermediate Similarity 0.7051 NPC54981
Intermediate Similarity 0.7044 NPC477003
Intermediate Similarity 0.7042 NPC317701
Remote Similarity 0.6986 NPC54744
Remote Similarity 0.6976 NPC62749
Remote Similarity 0.6959 NPC472070
Remote Similarity 0.6943 NPC89987
Remote Similarity 0.6943 NPC84317
Remote Similarity 0.6927 NPC99939
Remote Similarity 0.6927 NPC308931
Remote Similarity 0.6912 NPC476524
Remote Similarity 0.6912 NPC71238
Remote Similarity 0.6905 NPC202812
Remote Similarity 0.6898 NPC471191
Remote Similarity 0.6893 NPC94752
Remote Similarity 0.6878 NPC21429
Remote Similarity 0.6872 NPC154478
Remote Similarity 0.6858 NPC229893
Remote Similarity 0.6856 NPC69843
Remote Similarity 0.6847 NPC283219
Remote Similarity 0.6839 NPC251391
Remote Similarity 0.6837 NPC57398
Remote Similarity 0.6835 NPC116555
Remote Similarity 0.6829 NPC270834
Remote Similarity 0.6818 NPC320968
Remote Similarity 0.6816 NPC238945
Remote Similarity 0.6814 NPC73994
Remote Similarity 0.681 NPC216550
Remote Similarity 0.6796 NPC285923
Remote Similarity 0.6794 NPC324091
Remote Similarity 0.6792 NPC102592
Remote Similarity 0.6792 NPC79356
Remote Similarity 0.6791 NPC471944
Remote Similarity 0.6784 NPC41717
Remote Similarity 0.678 NPC171393
Remote Similarity 0.678 NPC295452
Remote Similarity 0.6776 NPC293917
Remote Similarity 0.6765 NPC248041
Remote Similarity 0.6765 NPC126709
Remote Similarity 0.6763 NPC133003
Remote Similarity 0.6762 NPC476460
Remote Similarity 0.6762 NPC74619
Remote Similarity 0.6759 NPC472062
Remote Similarity 0.6759 NPC472069
Remote Similarity 0.6759 NPC472063
Remote Similarity 0.6743 NPC472064
Remote Similarity 0.6735 NPC213914
Remote Similarity 0.6733 NPC477976
Remote Similarity 0.6732 NPC61011
Remote Similarity 0.6732 NPC91179
Remote Similarity 0.6731 NPC476527
Remote Similarity 0.6729 NPC171317
Remote Similarity 0.6727 NPC478158
Remote Similarity 0.6716 NPC15573
Remote Similarity 0.6716 NPC183662
Remote Similarity 0.6716 NPC217372
Remote Similarity 0.6715 NPC46895
Remote Similarity 0.6711 NPC476817
Remote Similarity 0.671 NPC116622
Remote Similarity 0.67 NPC149155
Remote Similarity 0.67 NPC110500
Remote Similarity 0.67 NPC469938
Remote Similarity 0.67 NPC469529
Remote Similarity 0.67 NPC203468
Remote Similarity 0.6698 NPC326422
Remote Similarity 0.6698 NPC284338
Remote Similarity 0.6696 NPC323244
Remote Similarity 0.6684 NPC123906
Remote Similarity 0.6683 NPC138293
Remote Similarity 0.6683 NPC219336
Remote Similarity 0.6683 NPC113056
Remote Similarity 0.6682 NPC476525
Remote Similarity 0.6682 NPC473763
Remote Similarity 0.6682 NPC117244
Remote Similarity 0.6682 NPC167710
Remote Similarity 0.6667 NPC321708
Remote Similarity 0.6667 NPC213629
Remote Similarity 0.6667 NPC267885
Remote Similarity 0.6667 NPC267811
Remote Similarity 0.6667 NPC294693
Remote Similarity 0.6652 NPC477979
Remote Similarity 0.6652 NPC478157
Remote Similarity 0.6651 NPC235684
Remote Similarity 0.6651 NPC474916
Remote Similarity 0.665 NPC16659
Remote Similarity 0.6637 NPC118940
Remote Similarity 0.6637 NPC75634
Remote Similarity 0.6636 NPC54420
Remote Similarity 0.6635 NPC469489
Remote Similarity 0.6635 NPC207851
Remote Similarity 0.6635 NPC83111
Remote Similarity 0.6634 NPC111275
Remote Similarity 0.6634 NPC14113
Remote Similarity 0.6634 NPC157583
Remote Similarity 0.6634 NPC84827
Remote Similarity 0.6634 NPC145885
Remote Similarity 0.6634 NPC83774
Remote Similarity 0.6633 NPC209362
Remote Similarity 0.6625 NPC477420
Remote Similarity 0.6625 NPC477418
Remote Similarity 0.662 NPC477004
Remote Similarity 0.662 NPC103361
Remote Similarity 0.6618 NPC191415
Remote Similarity 0.6617 NPC56233
Remote Similarity 0.6607 NPC282247
Remote Similarity 0.6605 NPC74153
Remote Similarity 0.6605 NPC473814
Remote Similarity 0.6605 NPC78767
Remote Similarity 0.6605 NPC106824
Remote Similarity 0.6603 NPC311282
Remote Similarity 0.6602 NPC265710
Remote Similarity 0.66 NPC478184
Remote Similarity 0.66 NPC478182
Remote Similarity 0.6593 NPC477715
Remote Similarity 0.6591 NPC472065
Remote Similarity 0.659 NPC121327
Remote Similarity 0.6589 NPC93390
Remote Similarity 0.6587 NPC470205
Remote Similarity 0.6587 NPC102755
Remote Similarity 0.6581 NPC328924
Remote Similarity 0.6577 NPC162860
Remote Similarity 0.657 NPC88110
Remote Similarity 0.6567 NPC233380
Remote Similarity 0.6564 NPC313889
Remote Similarity 0.6564 NPC477714
Remote Similarity 0.6558 NPC472293
Remote Similarity 0.6555 NPC165495
Remote Similarity 0.6555 NPC467063
Remote Similarity 0.6553 NPC473380
Remote Similarity 0.6553 NPC240088
Remote Similarity 0.6552 NPC186351
Remote Similarity 0.655 NPC225018
Remote Similarity 0.6546 NPC105811
Remote Similarity 0.6544 NPC100321
Remote Similarity 0.6544 NPC474767
Remote Similarity 0.6542 NPC473821
Remote Similarity 0.654 NPC278434
Remote Similarity 0.6533 NPC293487
Remote Similarity 0.6532 NPC266249
Remote Similarity 0.6531 NPC472260
Remote Similarity 0.6531 NPC314882
Remote Similarity 0.6531 NPC70406
Remote Similarity 0.653 NPC143977
Remote Similarity 0.653 NPC476874
Remote Similarity 0.6528 NPC141454
Remote Similarity 0.6528 NPC174281
Remote Similarity 0.6528 NPC475286
Remote Similarity 0.6528 NPC467188
Remote Similarity 0.6528 NPC478039
Remote Similarity 0.6524 NPC56109
Remote Similarity 0.6524 NPC191382
Remote Similarity 0.6522 NPC155444
Remote Similarity 0.6522 NPC327095
Remote Similarity 0.6522 NPC55772
Remote Similarity 0.6522 NPC312942
Remote Similarity 0.6522 NPC248462
Remote Similarity 0.6522 NPC256268
Remote Similarity 0.652 NPC273532
Remote Similarity 0.6518 NPC82370
Remote Similarity 0.6512 NPC135950
Remote Similarity 0.6512 NPC220151
Remote Similarity 0.6512 NPC19692
Remote Similarity 0.6507 NPC243058
Remote Similarity 0.6502 NPC78020
Remote Similarity 0.6502 NPC70949
Remote Similarity 0.65 NPC122141
Remote Similarity 0.6498 NPC470499
Remote Similarity 0.6495 NPC472292
Remote Similarity 0.6494 NPC40455
Remote Similarity 0.6491 NPC469717
Remote Similarity 0.649 NPC469896
Remote Similarity 0.649 NPC24864
Remote Similarity 0.6488 NPC161861
Remote Similarity 0.6486 NPC243850
Remote Similarity 0.6481 NPC292361
Remote Similarity 0.6481 NPC128244

Drug Structure

External Identifiers

TTD   DAP001346
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   2154
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  440.16
ALogP  -3.7341
MLogP  2.12
XLogP  -2.15
HDA  13
HBD  7
Rotatable Bonds  13
TPSA  215.77
RO5 Violation  2