Drug Information

Drug ID:  NPD2540
Drug Name:  
Molecular Formula:  C17H21N3O4
Canonical SMILES:  COc1ccc2c(c1)n(C(=O)OC1CC3CCC(C1)N3C)c(n2)O
Standard InCHI:  InChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)
Standard InCHIKey:  HKBNGEJJECJLOW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2540

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 0.7487 NPC285635
Intermediate Similarity 0.7477 NPC187145
Intermediate Similarity 0.7315 NPC242923
Intermediate Similarity 0.731 NPC258773
Intermediate Similarity 0.7302 NPC469589
Intermediate Similarity 0.7301 NPC160666
Intermediate Similarity 0.7162 NPC308906
Intermediate Similarity 0.7119 NPC472068
Intermediate Similarity 0.7091 NPC469592
Intermediate Similarity 0.7091 NPC471080
Intermediate Similarity 0.7083 NPC472111
Intermediate Similarity 0.7064 NPC316756
Intermediate Similarity 0.7059 NPC118776
Intermediate Similarity 0.7045 NPC472098
Intermediate Similarity 0.704 NPC469594
Intermediate Similarity 0.7039 NPC30540
Intermediate Similarity 0.7035 NPC1527
Intermediate Similarity 0.7019 NPC110741
Intermediate Similarity 0.7014 NPC280638
Remote Similarity 0.6987 NPC472031
Remote Similarity 0.6987 NPC472067
Remote Similarity 0.6987 NPC472066
Remote Similarity 0.6986 NPC174672
Remote Similarity 0.6965 NPC121658
Remote Similarity 0.6965 NPC14651
Remote Similarity 0.6959 NPC36168
Remote Similarity 0.693 NPC315957
Remote Similarity 0.6915 NPC476518
Remote Similarity 0.6909 NPC174758
Remote Similarity 0.6903 NPC128115
Remote Similarity 0.6893 NPC219963
Remote Similarity 0.6875 NPC152768
Remote Similarity 0.6875 NPC148183
Remote Similarity 0.6864 NPC82548
Remote Similarity 0.6864 NPC471614
Remote Similarity 0.6858 NPC250178
Remote Similarity 0.6849 NPC471736
Remote Similarity 0.6844 NPC12100
Remote Similarity 0.6844 NPC305984
Remote Similarity 0.684 NPC315822
Remote Similarity 0.6822 NPC474183
Remote Similarity 0.6814 NPC303658
Remote Similarity 0.6812 NPC266551
Remote Similarity 0.6812 NPC161887
Remote Similarity 0.6789 NPC295898
Remote Similarity 0.6781 NPC21461
Remote Similarity 0.678 NPC184680
Remote Similarity 0.6778 NPC477796
Remote Similarity 0.6778 NPC477795
Remote Similarity 0.6778 NPC477805
Remote Similarity 0.6778 NPC477806
Remote Similarity 0.6765 NPC111624
Remote Similarity 0.6751 NPC470784
Remote Similarity 0.6751 NPC470785
Remote Similarity 0.6743 NPC470586
Remote Similarity 0.6741 NPC264176
Remote Similarity 0.674 NPC467439
Remote Similarity 0.6736 NPC295452
Remote Similarity 0.6736 NPC171393
Remote Similarity 0.6726 NPC274982
Remote Similarity 0.6725 NPC17305
Remote Similarity 0.6712 NPC308392
Remote Similarity 0.6712 NPC475910
Remote Similarity 0.6698 NPC472289
Remote Similarity 0.6697 NPC474145
Remote Similarity 0.6697 NPC475841
Remote Similarity 0.6682 NPC223427
Remote Similarity 0.6681 NPC472099
Remote Similarity 0.6667 NPC177404
Remote Similarity 0.6667 NPC232727
Remote Similarity 0.6667 NPC62069
Remote Similarity 0.6652 NPC60621
Remote Similarity 0.6652 NPC110151
Remote Similarity 0.6652 NPC310118
Remote Similarity 0.6638 NPC193267
Remote Similarity 0.6638 NPC213530
Remote Similarity 0.6638 NPC35761
Remote Similarity 0.6638 NPC21638
Remote Similarity 0.6637 NPC287208
Remote Similarity 0.6635 NPC20249
Remote Similarity 0.6634 NPC476688
Remote Similarity 0.6634 NPC476686
Remote Similarity 0.6634 NPC105758
Remote Similarity 0.6625 NPC99891
Remote Similarity 0.6624 NPC194740
Remote Similarity 0.6624 NPC237978
Remote Similarity 0.6621 NPC329747
Remote Similarity 0.6621 NPC176538
Remote Similarity 0.6618 NPC278874
Remote Similarity 0.6598 NPC39092
Remote Similarity 0.6589 NPC134079
Remote Similarity 0.6587 NPC283152
Remote Similarity 0.6584 NPC224632
Remote Similarity 0.6584 NPC79911
Remote Similarity 0.6575 NPC18487
Remote Similarity 0.6574 NPC226202
Remote Similarity 0.6574 NPC84853
Remote Similarity 0.6574 NPC279401
Remote Similarity 0.6574 NPC79293
Remote Similarity 0.6573 NPC74382
Remote Similarity 0.6573 NPC206251
Remote Similarity 0.6571 NPC144114
Remote Similarity 0.6571 NPC477891
Remote Similarity 0.6565 NPC136924
Remote Similarity 0.656 NPC267928
Remote Similarity 0.6553 NPC314954
Remote Similarity 0.6553 NPC471762
Remote Similarity 0.6553 NPC85482
Remote Similarity 0.6552 NPC46970
Remote Similarity 0.6545 NPC329793
Remote Similarity 0.6538 NPC227908
Remote Similarity 0.6535 NPC25899
Remote Similarity 0.6535 NPC120798
Remote Similarity 0.6533 NPC26872
Remote Similarity 0.6532 NPC200836
Remote Similarity 0.6511 NPC157931
Remote Similarity 0.6509 NPC84478
Remote Similarity 0.6505 NPC164664
Remote Similarity 0.6504 NPC123976
Remote Similarity 0.6504 NPC167860
Remote Similarity 0.65 NPC187558
Remote Similarity 0.6496 NPC471615
Remote Similarity 0.6491 NPC74562
Remote Similarity 0.6491 NPC478074
Remote Similarity 0.6491 NPC151781
Remote Similarity 0.6491 NPC316181
Remote Similarity 0.6483 NPC66777
Remote Similarity 0.6471 NPC249040
Remote Similarity 0.6471 NPC474192
Remote Similarity 0.6471 NPC121772
Remote Similarity 0.6471 NPC475720
Remote Similarity 0.6468 NPC2497
Remote Similarity 0.6466 NPC303374
Remote Similarity 0.6462 NPC176127
Remote Similarity 0.6457 NPC53144
Remote Similarity 0.6457 NPC475774
Remote Similarity 0.6456 NPC115595
Remote Similarity 0.6454 NPC150447
Remote Similarity 0.645 NPC96321
Remote Similarity 0.645 NPC473041
Remote Similarity 0.6447 NPC471603
Remote Similarity 0.6446 NPC475816
Remote Similarity 0.6444 NPC473105
Remote Similarity 0.6444 NPC141053
Remote Similarity 0.6444 NPC53344
Remote Similarity 0.6442 NPC208060
Remote Similarity 0.6436 NPC26850
Remote Similarity 0.6432 NPC471304
Remote Similarity 0.6422 NPC48192
Remote Similarity 0.6422 NPC307963
Remote Similarity 0.6419 NPC66083
Remote Similarity 0.6414 NPC311906
Remote Similarity 0.6413 NPC211813
Remote Similarity 0.6411 NPC95898
Remote Similarity 0.6411 NPC56271
Remote Similarity 0.6408 NPC472434
Remote Similarity 0.6402 NPC469554
Remote Similarity 0.6396 NPC19872
Remote Similarity 0.6395 NPC86078
Remote Similarity 0.6389 NPC230805
Remote Similarity 0.6389 NPC224327
Remote Similarity 0.6383 NPC130570
Remote Similarity 0.6378 NPC42483
Remote Similarity 0.6376 NPC26679
Remote Similarity 0.6372 NPC314573
Remote Similarity 0.6368 NPC54537
Remote Similarity 0.6364 NPC251090
Remote Similarity 0.6356 NPC118832
Remote Similarity 0.6356 NPC165349
Remote Similarity 0.6356 NPC285558
Remote Similarity 0.6356 NPC47059
Remote Similarity 0.6356 NPC329708
Remote Similarity 0.6356 NPC264166
Remote Similarity 0.6356 NPC274291
Remote Similarity 0.6355 NPC320394
Remote Similarity 0.6344 NPC476465
Remote Similarity 0.6341 NPC230942
Remote Similarity 0.6341 NPC315498
Remote Similarity 0.634 NPC280272
Remote Similarity 0.6335 NPC243834
Remote Similarity 0.6335 NPC474188
Remote Similarity 0.6335 NPC70956
Remote Similarity 0.633 NPC92111
Remote Similarity 0.6325 NPC477533
Remote Similarity 0.6324 NPC74619
Remote Similarity 0.6318 NPC131017
Remote Similarity 0.6309 NPC197141
Remote Similarity 0.6307 NPC220852
Remote Similarity 0.6304 NPC202768
Remote Similarity 0.6304 NPC171409
Remote Similarity 0.6304 NPC296482
Remote Similarity 0.6304 NPC96405
Remote Similarity 0.6304 NPC53069
Remote Similarity 0.6303 NPC107160
Remote Similarity 0.6303 NPC288943
Remote Similarity 0.6303 NPC473185
Remote Similarity 0.6303 NPC323244
Remote Similarity 0.63 NPC193777
Remote Similarity 0.6293 NPC170114
Remote Similarity 0.6291 NPC168486

Drug Structure

External Identifiers

TTD   DIB007397
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   129928
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  331.15
ALogP  -1.7838
MLogP  2.56
XLogP  2.385
HDA  5
HBD  1
Rotatable Bonds  7
TPSA  76.82
RO5 Violation  0