Drug Information

Drug ID:  NPD6210
Drug Name:  Dabigatran
Molecular Formula:  C25H25N7O3
Canonical SMILES:  OC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)c1ccccn1
Standard InCHI:  InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
Standard InCHIKey:  YBSJFWOBGCMAKL-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6210

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 0.8037 NPC147983
Intermediate Similarity 0.8037 NPC177996
Intermediate Similarity 0.7546 NPC116555
Intermediate Similarity 0.7511 NPC267811
Intermediate Similarity 0.7442 NPC317701
Intermediate Similarity 0.7427 NPC476341
Intermediate Similarity 0.7376 NPC317054
Intermediate Similarity 0.7304 NPC116622
Intermediate Similarity 0.7252 NPC153980
Intermediate Similarity 0.7252 NPC6865
Intermediate Similarity 0.7209 NPC474916
Intermediate Similarity 0.7207 NPC72956
Intermediate Similarity 0.7204 NPC324091
Intermediate Similarity 0.7182 NPC243850
Intermediate Similarity 0.715 NPC40530
Intermediate Similarity 0.715 NPC314281
Intermediate Similarity 0.7143 NPC17273
Intermediate Similarity 0.7143 NPC135601
Intermediate Similarity 0.7143 NPC141612
Intermediate Similarity 0.7143 NPC282247
Intermediate Similarity 0.7098 NPC471194
Intermediate Similarity 0.7098 NPC471193
Intermediate Similarity 0.7094 NPC267078
Intermediate Similarity 0.7094 NPC935
Intermediate Similarity 0.7089 NPC476460
Intermediate Similarity 0.708 NPC471192
Intermediate Similarity 0.7064 NPC474357
Intermediate Similarity 0.7054 NPC54981
Intermediate Similarity 0.7048 NPC21429
Intermediate Similarity 0.7044 NPC56233
Intermediate Similarity 0.7023 NPC326422
Intermediate Similarity 0.7014 NPC133003
Intermediate Similarity 0.7014 NPC99939
Intermediate Similarity 0.7014 NPC473376
Intermediate Similarity 0.7014 NPC308931
Intermediate Similarity 0.7013 NPC476817
Intermediate Similarity 0.7009 NPC69843
Remote Similarity 0.6986 NPC16659
Remote Similarity 0.6981 NPC62749
Remote Similarity 0.6979 NPC470323
Remote Similarity 0.6976 NPC74619
Remote Similarity 0.6967 NPC477003
Remote Similarity 0.6959 NPC102592
Remote Similarity 0.6959 NPC79356
Remote Similarity 0.6946 NPC478182
Remote Similarity 0.6938 NPC265710
Remote Similarity 0.693 NPC470731
Remote Similarity 0.693 NPC470732
Remote Similarity 0.692 NPC71238
Remote Similarity 0.6897 NPC312942
Remote Similarity 0.6897 NPC327095
Remote Similarity 0.689 NPC473380
Remote Similarity 0.689 NPC240088
Remote Similarity 0.6881 NPC300238
Remote Similarity 0.6878 NPC469308
Remote Similarity 0.6875 NPC469529
Remote Similarity 0.6872 NPC191415
Remote Similarity 0.6867 NPC40455
Remote Similarity 0.6867 NPC229893
Remote Similarity 0.6867 NPC63109
Remote Similarity 0.686 NPC171393
Remote Similarity 0.686 NPC295452
Remote Similarity 0.6857 NPC11126
Remote Similarity 0.6847 NPC57398
Remote Similarity 0.684 NPC470205
Remote Similarity 0.684 NPC243058
Remote Similarity 0.684 NPC270834
Remote Similarity 0.6838 NPC19170
Remote Similarity 0.6825 NPC24864
Remote Similarity 0.6814 NPC470203
Remote Similarity 0.6808 NPC285923
Remote Similarity 0.6808 NPC228835
Remote Similarity 0.6808 NPC203635
Remote Similarity 0.6802 NPC471944
Remote Similarity 0.6798 NPC471603
Remote Similarity 0.6798 NPC293487
Remote Similarity 0.678 NPC478184
Remote Similarity 0.6774 NPC210123
Remote Similarity 0.6773 NPC167710
Remote Similarity 0.6769 NPC54744
Remote Similarity 0.6765 NPC470204
Remote Similarity 0.6761 NPC102755
Remote Similarity 0.6753 NPC238945
Remote Similarity 0.6751 NPC297862
Remote Similarity 0.6751 NPC156003
Remote Similarity 0.6745 NPC73994
Remote Similarity 0.6744 NPC476527
Remote Similarity 0.6744 NPC94752
Remote Similarity 0.6744 NPC90415
Remote Similarity 0.6736 NPC328924
Remote Similarity 0.6734 NPC114209
Remote Similarity 0.673 NPC219848
Remote Similarity 0.6723 NPC64216
Remote Similarity 0.6716 NPC472260
Remote Similarity 0.6715 NPC114637
Remote Similarity 0.6715 NPC478183
Remote Similarity 0.6714 NPC469938
Remote Similarity 0.6712 NPC304203
Remote Similarity 0.671 NPC322064
Remote Similarity 0.6709 NPC476491
Remote Similarity 0.6709 NPC323244
Remote Similarity 0.6709 NPC187145
Remote Similarity 0.6698 NPC256268
Remote Similarity 0.6697 NPC227582
Remote Similarity 0.6696 NPC476524
Remote Similarity 0.6682 NPC151635
Remote Similarity 0.6682 NPC321708
Remote Similarity 0.6682 NPC202812
Remote Similarity 0.6681 NPC471191
Remote Similarity 0.6667 NPC88110
Remote Similarity 0.6667 NPC272458
Remote Similarity 0.6652 NPC128244
Remote Similarity 0.6651 NPC32534
Remote Similarity 0.665 NPC478185
Remote Similarity 0.665 NPC225018
Remote Similarity 0.6639 NPC472207
Remote Similarity 0.6638 NPC62995
Remote Similarity 0.6636 NPC17059
Remote Similarity 0.6623 NPC234078
Remote Similarity 0.6623 NPC221100
Remote Similarity 0.662 NPC248462
Remote Similarity 0.6607 NPC252338
Remote Similarity 0.6602 NPC122141
Remote Similarity 0.6596 NPC272174
Remote Similarity 0.6595 NPC478157
Remote Similarity 0.6594 NPC478158
Remote Similarity 0.6592 NPC474389
Remote Similarity 0.6592 NPC131887
Remote Similarity 0.6591 NPC216550
Remote Similarity 0.6583 NPC470729
Remote Similarity 0.6583 NPC470730
Remote Similarity 0.6583 NPC477175
Remote Similarity 0.6583 NPC477176
Remote Similarity 0.6581 NPC281049
Remote Similarity 0.658 NPC473218
Remote Similarity 0.658 NPC75634
Remote Similarity 0.658 NPC470702
Remote Similarity 0.6575 NPC83111
Remote Similarity 0.6574 NPC467063
Remote Similarity 0.6573 NPC477418
Remote Similarity 0.6573 NPC477420
Remote Similarity 0.6573 NPC83774
Remote Similarity 0.6573 NPC284775
Remote Similarity 0.6571 NPC91895
Remote Similarity 0.6569 NPC476219
Remote Similarity 0.6569 NPC120070
Remote Similarity 0.6562 NPC268744
Remote Similarity 0.6562 NPC293917
Remote Similarity 0.6562 NPC81535
Remote Similarity 0.6562 NPC220797
Remote Similarity 0.6562 NPC201266
Remote Similarity 0.6562 NPC153123
Remote Similarity 0.6562 NPC474318
Remote Similarity 0.6562 NPC475914
Remote Similarity 0.6562 NPC477004
Remote Similarity 0.656 NPC278434
Remote Similarity 0.6557 NPC293216
Remote Similarity 0.6556 NPC474877
Remote Similarity 0.6556 NPC475859
Remote Similarity 0.6556 NPC477177
Remote Similarity 0.6556 NPC475969
Remote Similarity 0.6552 NPC469975
Remote Similarity 0.6552 NPC470703
Remote Similarity 0.655 NPC476525
Remote Similarity 0.655 NPC266249
Remote Similarity 0.6543 NPC158055
Remote Similarity 0.6542 NPC213468
Remote Similarity 0.6542 NPC12649
Remote Similarity 0.654 NPC253987
Remote Similarity 0.6538 NPC27041
Remote Similarity 0.6535 NPC282531
Remote Similarity 0.6535 NPC472064
Remote Similarity 0.6535 NPC238457
Remote Similarity 0.6533 NPC77241
Remote Similarity 0.6533 NPC13456
Remote Similarity 0.6533 NPC269203
Remote Similarity 0.6533 NPC166209
Remote Similarity 0.6532 NPC294693
Remote Similarity 0.6529 NPC165743
Remote Similarity 0.6527 NPC77101
Remote Similarity 0.6524 NPC477979
Remote Similarity 0.6522 NPC472070
Remote Similarity 0.652 NPC251391
Remote Similarity 0.652 NPC325903
Remote Similarity 0.6512 NPC61011
Remote Similarity 0.6509 NPC161861
Remote Similarity 0.6509 NPC118940
Remote Similarity 0.6507 NPC233380
Remote Similarity 0.6502 NPC63279
Remote Similarity 0.6498 NPC474896
Remote Similarity 0.6498 NPC108011
Remote Similarity 0.6495 NPC157583
Remote Similarity 0.6495 NPC111275
Remote Similarity 0.6495 NPC14849
Remote Similarity 0.6494 NPC123839
Remote Similarity 0.6489 NPC237414
Remote Similarity 0.6488 NPC476297
Remote Similarity 0.6486 NPC474180
Remote Similarity 0.6486 NPC188821
Remote Similarity 0.6476 NPC476073

Drug Structure

External Identifiers

TTD   DAP001555
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   216210
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  471.20
ALogP  -1.5981
MLogP  3.11
XLogP  3.364
HDA  10
HBD  4
Rotatable Bonds  13
TPSA  150.22
RO5 Violation  0