Drug Information

Drug ID:  NPD5301
Drug Name:  
Molecular Formula:  C22H31N5O4
Canonical SMILES:  OC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=NCc1ccc(cc1)C(=N)N)O)C1CCCCC1
Standard InCHI:  InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
Standard InCHIKey:  DKWNMCUOEDMMIN-PKOBYXMFSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5301

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 0.8227 NPC132636
Intermediate Similarity 0.7926 NPC71684
Intermediate Similarity 0.777 NPC477937
Intermediate Similarity 0.763 NPC470545
Intermediate Similarity 0.76 NPC311658
Intermediate Similarity 0.7574 NPC470546
Intermediate Similarity 0.7571 NPC101719
Intermediate Similarity 0.7556 NPC470544
Intermediate Similarity 0.7535 NPC111428
Intermediate Similarity 0.75 NPC222466
Intermediate Similarity 0.7464 NPC200964
Intermediate Similarity 0.745 NPC468984
Intermediate Similarity 0.7426 NPC239357
Intermediate Similarity 0.7413 NPC473322
Intermediate Similarity 0.7388 NPC474584
Intermediate Similarity 0.7372 NPC469903
Intermediate Similarity 0.7368 NPC319579
Intermediate Similarity 0.7299 NPC14672
Intermediate Similarity 0.7299 NPC285926
Intermediate Similarity 0.7299 NPC315276
Intermediate Similarity 0.7296 NPC469243
Intermediate Similarity 0.7285 NPC52748
Intermediate Similarity 0.7254 NPC22746
Intermediate Similarity 0.7241 NPC200589
Intermediate Similarity 0.7233 NPC1390
Intermediate Similarity 0.7233 NPC62104
Intermediate Similarity 0.723 NPC314835
Intermediate Similarity 0.7219 NPC161069
Intermediate Similarity 0.7192 NPC255447
Intermediate Similarity 0.719 NPC314114
Intermediate Similarity 0.7188 NPC475544
Intermediate Similarity 0.7188 NPC469902
Intermediate Similarity 0.717 NPC324850
Intermediate Similarity 0.7161 NPC13470
Intermediate Similarity 0.716 NPC223207
Intermediate Similarity 0.7153 NPC33742
Intermediate Similarity 0.7152 NPC473580
Intermediate Similarity 0.7134 NPC122590
Intermediate Similarity 0.7133 NPC476133
Intermediate Similarity 0.7133 NPC98424
Intermediate Similarity 0.7133 NPC470884
Intermediate Similarity 0.7133 NPC92784
Intermediate Similarity 0.7133 NPC178662
Intermediate Similarity 0.7124 NPC315266
Intermediate Similarity 0.7124 NPC209509
Intermediate Similarity 0.7117 NPC290755
Intermediate Similarity 0.7117 NPC471771
Intermediate Similarity 0.7117 NPC304074
Intermediate Similarity 0.7105 NPC77905
Intermediate Similarity 0.7097 NPC471821
Intermediate Similarity 0.7097 NPC471820
Intermediate Similarity 0.7091 NPC198254
Intermediate Similarity 0.7091 NPC274198
Intermediate Similarity 0.7089 NPC473002
Intermediate Similarity 0.7086 NPC163392
Intermediate Similarity 0.7086 NPC239762
Intermediate Similarity 0.708 NPC35850
Intermediate Similarity 0.708 NPC276949
Intermediate Similarity 0.7078 NPC262077
Intermediate Similarity 0.7071 NPC220698
Intermediate Similarity 0.707 NPC300443
Intermediate Similarity 0.7068 NPC327481
Intermediate Similarity 0.7067 NPC127741
Intermediate Similarity 0.7063 NPC6975
Intermediate Similarity 0.7059 NPC329011
Intermediate Similarity 0.7055 NPC22883
Intermediate Similarity 0.7055 NPC210377
Intermediate Similarity 0.7055 NPC5719
Intermediate Similarity 0.7055 NPC217804
Intermediate Similarity 0.7055 NPC189116
Intermediate Similarity 0.7051 NPC2501
Intermediate Similarity 0.7047 NPC141050
Intermediate Similarity 0.7039 NPC263493
Intermediate Similarity 0.7039 NPC269398
Intermediate Similarity 0.7032 NPC138775
Intermediate Similarity 0.7025 NPC473341
Intermediate Similarity 0.7012 NPC15068
Remote Similarity 0.6993 NPC139326
Remote Similarity 0.6992 NPC67043
Remote Similarity 0.6988 NPC276506
Remote Similarity 0.6975 NPC469901
Remote Similarity 0.6974 NPC476259
Remote Similarity 0.6974 NPC46098
Remote Similarity 0.6974 NPC268841
Remote Similarity 0.6974 NPC307357
Remote Similarity 0.697 NPC63040
Remote Similarity 0.697 NPC164859
Remote Similarity 0.6954 NPC68865
Remote Similarity 0.6944 NPC474082
Remote Similarity 0.6944 NPC175726
Remote Similarity 0.6944 NPC35996
Remote Similarity 0.6928 NPC469904
Remote Similarity 0.6923 NPC202521
Remote Similarity 0.6923 NPC196243
Remote Similarity 0.6903 NPC477217
Remote Similarity 0.6903 NPC201244
Remote Similarity 0.6903 NPC5620
Remote Similarity 0.6883 NPC197682
Remote Similarity 0.6883 NPC176226
Remote Similarity 0.6882 NPC14849
Remote Similarity 0.6879 NPC105717
Remote Similarity 0.6871 NPC473003
Remote Similarity 0.6871 NPC319766
Remote Similarity 0.6871 NPC471527
Remote Similarity 0.6866 NPC473418
Remote Similarity 0.6864 NPC328611
Remote Similarity 0.6864 NPC165285
Remote Similarity 0.6857 NPC197470
Remote Similarity 0.6853 NPC476990
Remote Similarity 0.6852 NPC84317
Remote Similarity 0.6846 NPC130309
Remote Similarity 0.6842 NPC131450
Remote Similarity 0.6842 NPC182057
Remote Similarity 0.6842 NPC471265
Remote Similarity 0.6842 NPC471264
Remote Similarity 0.6842 NPC147298
Remote Similarity 0.6839 NPC476978
Remote Similarity 0.6835 NPC254798
Remote Similarity 0.6818 NPC168113
Remote Similarity 0.6815 NPC135121
Remote Similarity 0.6815 NPC45033
Remote Similarity 0.681 NPC24617
Remote Similarity 0.6805 NPC475532
Remote Similarity 0.6795 NPC313867
Remote Similarity 0.6795 NPC316008
Remote Similarity 0.6792 NPC7817
Remote Similarity 0.6792 NPC475168
Remote Similarity 0.6768 NPC154478
Remote Similarity 0.6768 NPC114806
Remote Similarity 0.6765 NPC248862
Remote Similarity 0.6759 NPC252878
Remote Similarity 0.6752 NPC314358
Remote Similarity 0.6748 NPC197743
Remote Similarity 0.6748 NPC297145
Remote Similarity 0.6747 NPC63931
Remote Similarity 0.6736 NPC27833
Remote Similarity 0.6731 NPC314388
Remote Similarity 0.6731 NPC315283
Remote Similarity 0.673 NPC129666
Remote Similarity 0.6726 NPC129486
Remote Similarity 0.6713 NPC314992
Remote Similarity 0.6712 NPC46427
Remote Similarity 0.6711 NPC248283
Remote Similarity 0.671 NPC469426
Remote Similarity 0.671 NPC469427
Remote Similarity 0.6709 NPC329761
Remote Similarity 0.6709 NPC225648
Remote Similarity 0.6708 NPC286551
Remote Similarity 0.6705 NPC153554
Remote Similarity 0.6689 NPC325479
Remote Similarity 0.6687 NPC471051
Remote Similarity 0.6687 NPC471052
Remote Similarity 0.6687 NPC471053
Remote Similarity 0.6686 NPC473001
Remote Similarity 0.6667 NPC17698
Remote Similarity 0.6667 NPC470902
Remote Similarity 0.6667 NPC240848
Remote Similarity 0.6667 NPC300315
Remote Similarity 0.6643 NPC169328
Remote Similarity 0.6628 NPC469900
Remote Similarity 0.6627 NPC473000
Remote Similarity 0.6627 NPC73655
Remote Similarity 0.6627 NPC280022
Remote Similarity 0.6617 NPC12730
Remote Similarity 0.6604 NPC145113
Remote Similarity 0.6604 NPC16188
Remote Similarity 0.6601 NPC474473
Remote Similarity 0.6597 NPC310467
Remote Similarity 0.6592 NPC240130
Remote Similarity 0.6592 NPC61332
Remote Similarity 0.6591 NPC293628
Remote Similarity 0.6591 NPC122493
Remote Similarity 0.6591 NPC10781
Remote Similarity 0.6582 NPC322878
Remote Similarity 0.6581 NPC89489
Remote Similarity 0.6579 NPC246079
Remote Similarity 0.6577 NPC322433
Remote Similarity 0.6573 NPC2265
Remote Similarity 0.6571 NPC473404
Remote Similarity 0.657 NPC477462
Remote Similarity 0.6569 NPC473498
Remote Similarity 0.6556 NPC325651
Remote Similarity 0.6543 NPC233702
Remote Similarity 0.6543 NPC162104
Remote Similarity 0.6541 NPC322598
Remote Similarity 0.6536 NPC287401
Remote Similarity 0.6533 NPC105114
Remote Similarity 0.6533 NPC152850
Remote Similarity 0.6533 NPC89923
Remote Similarity 0.6533 NPC71933
Remote Similarity 0.6533 NPC239990
Remote Similarity 0.6529 NPC315388
Remote Similarity 0.6516 NPC43755
Remote Similarity 0.6512 NPC306804
Remote Similarity 0.651 NPC4974
Remote Similarity 0.651 NPC47667
Remote Similarity 0.6509 NPC61004
Remote Similarity 0.6507 NPC478014
Remote Similarity 0.6507 NPC478016
Remote Similarity 0.6507 NPC478015

Drug Structure

External Identifiers

TTD   DNC006574
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   183797
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  429.24
ALogP  -3.5171
MLogP  2.89
XLogP  0.25
HDA  9
HBD  5
Rotatable Bonds  13
TPSA  152.1
RO5 Violation  0