Drug Information

Drug ID:  NPD2450
Drug Name:  Pradefovir Mesylate
Molecular Formula:  C17H19ClN5O4P.CH4O3S
Canonical SMILES:  CS(=O)(=O)O.Clc1cccc(c1)[C@@H]1CCOP(=O)(O1)COCCn1cnc2c1ncnc2N
Standard InCHI:  InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28?;/m0./s1
Standard InCHIKey:  JXQUAHHUSMJUFV-HGHPEJJUSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2450

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 0.7373 NPC250178
Intermediate Similarity 0.7297 NPC107160
Intermediate Similarity 0.7277 NPC160666
Intermediate Similarity 0.7277 NPC21461
Remote Similarity 0.6957 NPC158055
Remote Similarity 0.671 NPC115595
Remote Similarity 0.6618 NPC317054
Remote Similarity 0.657 NPC473585
Remote Similarity 0.6555 NPC471614
Remote Similarity 0.6492 NPC150447
Remote Similarity 0.6489 NPC471603
Remote Similarity 0.6447 NPC469975
Remote Similarity 0.6382 NPC56271
Remote Similarity 0.6368 NPC265111
Remote Similarity 0.6364 NPC472834
Remote Similarity 0.6355 NPC472289
Remote Similarity 0.6308 NPC313514
Remote Similarity 0.6282 NPC130570
Remote Similarity 0.6237 NPC476521
Remote Similarity 0.623 NPC296437
Remote Similarity 0.6228 NPC242923
Remote Similarity 0.6218 NPC476528
Remote Similarity 0.6218 NPC476433
Remote Similarity 0.6186 NPC476013
Remote Similarity 0.6186 NPC476522
Remote Similarity 0.6186 NPC474986
Remote Similarity 0.6173 NPC476408
Remote Similarity 0.6173 NPC30540
Remote Similarity 0.6168 NPC284678
Remote Similarity 0.615 NPC477891
Remote Similarity 0.6133 NPC103388
Remote Similarity 0.6121 NPC471609
Remote Similarity 0.6114 NPC470266
Remote Similarity 0.6103 NPC476520
Remote Similarity 0.6095 NPC208060
Remote Similarity 0.6091 NPC198673
Remote Similarity 0.6089 NPC224076
Remote Similarity 0.608 NPC472066
Remote Similarity 0.608 NPC472031
Remote Similarity 0.608 NPC472067
Remote Similarity 0.6078 NPC472832
Remote Similarity 0.6078 NPC18308
Remote Similarity 0.6078 NPC50511
Remote Similarity 0.6077 NPC164664
Remote Similarity 0.6075 NPC144114
Remote Similarity 0.6064 NPC472068
Remote Similarity 0.6063 NPC280638
Remote Similarity 0.6054 NPC168911
Remote Similarity 0.6049 NPC477591
Remote Similarity 0.6047 NPC48938
Remote Similarity 0.6044 NPC54537
Remote Similarity 0.6043 NPC308906
Remote Similarity 0.601 NPC472833
Remote Similarity 0.6009 NPC254762
Remote Similarity 0.599 NPC212551
Remote Similarity 0.599 NPC302778
Remote Similarity 0.5982 NPC239954
Remote Similarity 0.5982 NPC212213
Remote Similarity 0.598 NPC476219
Remote Similarity 0.5973 NPC469308
Remote Similarity 0.5972 NPC476688
Remote Similarity 0.5972 NPC105758
Remote Similarity 0.5972 NPC476686
Remote Similarity 0.5968 NPC171393
Remote Similarity 0.5968 NPC295452
Remote Similarity 0.5952 NPC278874
Remote Similarity 0.5941 NPC282531
Remote Similarity 0.592 NPC150853
Remote Similarity 0.5904 NPC39092
Remote Similarity 0.5902 NPC120070
Remote Similarity 0.5897 NPC282247
Remote Similarity 0.5895 NPC470500
Remote Similarity 0.5892 NPC103687
Remote Similarity 0.5892 NPC132631
Remote Similarity 0.5891 NPC85689
Remote Similarity 0.5891 NPC114209
Remote Similarity 0.5891 NPC185991
Remote Similarity 0.5891 NPC211025
Remote Similarity 0.5882 NPC174802
Remote Similarity 0.5862 NPC321814
Remote Similarity 0.5841 NPC265576
Remote Similarity 0.5837 NPC230805
Remote Similarity 0.5837 NPC470203
Remote Similarity 0.5837 NPC5145
Remote Similarity 0.5837 NPC224632
Remote Similarity 0.5833 NPC130586
Remote Similarity 0.5833 NPC164952
Remote Similarity 0.5826 NPC470505
Remote Similarity 0.5825 NPC239737
Remote Similarity 0.5825 NPC476297
Remote Similarity 0.5825 NPC226245
Remote Similarity 0.5823 NPC238945
Remote Similarity 0.5821 NPC121222
Remote Similarity 0.5819 NPC71238
Remote Similarity 0.5814 NPC150048
Remote Similarity 0.5814 NPC203754
Remote Similarity 0.5813 NPC161224
Remote Similarity 0.5802 NPC187145
Remote Similarity 0.5796 NPC267928
Remote Similarity 0.5794 NPC228206
Remote Similarity 0.5789 NPC19872
Remote Similarity 0.5789 NPC470204
Remote Similarity 0.5787 NPC26679
Remote Similarity 0.5781 NPC251936
Remote Similarity 0.578 NPC314394
Remote Similarity 0.5779 NPC314954
Remote Similarity 0.5776 NPC243850
Remote Similarity 0.5774 NPC48317
Remote Similarity 0.5767 NPC326529
Remote Similarity 0.5767 NPC313897
Remote Similarity 0.5759 NPC324149
Remote Similarity 0.5755 NPC116622
Remote Similarity 0.5754 NPC477796
Remote Similarity 0.5754 NPC477805
Remote Similarity 0.5754 NPC477795
Remote Similarity 0.5754 NPC477806
Remote Similarity 0.5751 NPC287208
Remote Similarity 0.5749 NPC316618
Remote Similarity 0.5745 NPC54981
Remote Similarity 0.5743 NPC244700
Remote Similarity 0.5741 NPC324198
Remote Similarity 0.5741 NPC134586
Remote Similarity 0.5741 NPC319100
Remote Similarity 0.5739 NPC473761
Remote Similarity 0.5739 NPC5802
Remote Similarity 0.5738 NPC323244
Remote Similarity 0.5735 NPC469813
Remote Similarity 0.5735 NPC78375
Remote Similarity 0.5735 NPC476446
Remote Similarity 0.5733 NPC475288
Remote Similarity 0.5728 NPC326082
Remote Similarity 0.5714 NPC245816
Remote Similarity 0.5714 NPC211997
Remote Similarity 0.5714 NPC157821
Remote Similarity 0.5714 NPC476138
Remote Similarity 0.5714 NPC472027
Remote Similarity 0.5702 NPC113369
Remote Similarity 0.5701 NPC116961
Remote Similarity 0.5701 NPC222174
Remote Similarity 0.5697 NPC2497
Remote Similarity 0.5696 NPC276373
Remote Similarity 0.5693 NPC269827
Remote Similarity 0.5691 NPC69843
Remote Similarity 0.569 NPC475070
Remote Similarity 0.569 NPC267811
Remote Similarity 0.5688 NPC12649
Remote Similarity 0.5687 NPC323091
Remote Similarity 0.5687 NPC225018
Remote Similarity 0.5684 NPC116555
Remote Similarity 0.5682 NPC472110
Remote Similarity 0.5682 NPC472109
Remote Similarity 0.5674 NPC158129
Remote Similarity 0.567 NPC74619
Remote Similarity 0.5668 NPC315062
Remote Similarity 0.5668 NPC472122
Remote Similarity 0.5668 NPC189261
Remote Similarity 0.5668 NPC24594
Remote Similarity 0.5667 NPC467439
Remote Similarity 0.5667 NPC300238
Remote Similarity 0.5663 NPC316411
Remote Similarity 0.5661 NPC17305
Remote Similarity 0.5661 NPC471506
Remote Similarity 0.566 NPC185782
Remote Similarity 0.566 NPC478184
Remote Similarity 0.5657 NPC129756
Remote Similarity 0.5656 NPC313884
Remote Similarity 0.5656 NPC284559
Remote Similarity 0.5656 NPC98371
Remote Similarity 0.5654 NPC319456
Remote Similarity 0.5646 NPC476464
Remote Similarity 0.5645 NPC469554
Remote Similarity 0.5645 NPC328924
Remote Similarity 0.5642 NPC293472
Remote Similarity 0.5641 NPC473362
Remote Similarity 0.5641 NPC166492
Remote Similarity 0.564 NPC255229
Remote Similarity 0.564 NPC122141
Remote Similarity 0.564 NPC81229
Remote Similarity 0.5636 NPC123839
Remote Similarity 0.5633 NPC474916
Remote Similarity 0.5633 NPC192315
Remote Similarity 0.5632 NPC63109
Remote Similarity 0.5631 NPC62510
Remote Similarity 0.563 NPC473757
Remote Similarity 0.5628 NPC317821
Remote Similarity 0.5625 NPC12100
Remote Similarity 0.5617 NPC266249
Remote Similarity 0.5616 NPC133261
Remote Similarity 0.5616 NPC309832
Remote Similarity 0.5609 NPC476167
Remote Similarity 0.5607 NPC477979
Remote Similarity 0.5606 NPC1203
Remote Similarity 0.5605 NPC267853
Remote Similarity 0.56 NPC223223

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  423.09
ALogP  -0.659
MLogP  2.12
XLogP  1.094
HDA  9
HBD  1
Rotatable Bonds  8
TPSA  124.19
RO5 Violation  0