Drug Information

Drug ID:  NPD3775
Drug Name:  Trovafloxacin
Molecular Formula:  C20H15F3N4O3
Canonical SMILES:  N[C@@H]1[C@@H]2[C@H]1CN(C2)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O
Standard InCHI:  InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+
Standard InCHIKey:  WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3775

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 0.8486 NPC285923
Intermediate Similarity 0.755 NPC202812
Intermediate Similarity 0.7254 NPC292265
Intermediate Similarity 0.7156 NPC243850
Intermediate Similarity 0.713 NPC177996
Intermediate Similarity 0.713 NPC147983
Intermediate Similarity 0.7109 NPC471191
Intermediate Similarity 0.7103 NPC72956
Intermediate Similarity 0.7077 NPC318183
Intermediate Similarity 0.707 NPC6865
Intermediate Similarity 0.707 NPC471194
Intermediate Similarity 0.707 NPC153980
Intermediate Similarity 0.707 NPC471193
Remote Similarity 0.6972 NPC471192
Remote Similarity 0.6931 NPC21429
Remote Similarity 0.6919 NPC471944
Remote Similarity 0.6875 NPC19692
Remote Similarity 0.6875 NPC220151
Remote Similarity 0.6842 NPC472293
Remote Similarity 0.6827 NPC247735
Remote Similarity 0.6827 NPC269886
Remote Similarity 0.6827 NPC472210
Remote Similarity 0.6827 NPC472295
Remote Similarity 0.6827 NPC81802
Remote Similarity 0.6814 NPC476341
Remote Similarity 0.6796 NPC175474
Remote Similarity 0.6786 NPC220851
Remote Similarity 0.6779 NPC472292
Remote Similarity 0.6763 NPC314333
Remote Similarity 0.6762 NPC472116
Remote Similarity 0.6759 NPC471155
Remote Similarity 0.6759 NPC472538
Remote Similarity 0.6745 NPC472297
Remote Similarity 0.6745 NPC472296
Remote Similarity 0.6732 NPC316141
Remote Similarity 0.6728 NPC270241
Remote Similarity 0.6713 NPC225400
Remote Similarity 0.6698 NPC474916
Remote Similarity 0.6683 NPC183662
Remote Similarity 0.6683 NPC474081
Remote Similarity 0.6683 NPC15573
Remote Similarity 0.6683 NPC217372
Remote Similarity 0.6682 NPC470786
Remote Similarity 0.6667 NPC475594
Remote Similarity 0.6667 NPC62995
Remote Similarity 0.6667 NPC241024
Remote Similarity 0.6667 NPC278434
Remote Similarity 0.6667 NPC74619
Remote Similarity 0.6667 NPC473815
Remote Similarity 0.6651 NPC116555
Remote Similarity 0.665 NPC219336
Remote Similarity 0.665 NPC475761
Remote Similarity 0.6635 NPC111602
Remote Similarity 0.6635 NPC102338
Remote Similarity 0.6635 NPC63199
Remote Similarity 0.6635 NPC196251
Remote Similarity 0.6634 NPC475607
Remote Similarity 0.662 NPC50503
Remote Similarity 0.662 NPC52557
Remote Similarity 0.6618 NPC135601
Remote Similarity 0.6618 NPC88110
Remote Similarity 0.6618 NPC141612
Remote Similarity 0.6618 NPC17273
Remote Similarity 0.6616 NPC471130
Remote Similarity 0.6609 NPC116622
Remote Similarity 0.6608 NPC229893
Remote Similarity 0.6605 NPC98864
Remote Similarity 0.6604 NPC245916
Remote Similarity 0.6603 NPC83111
Remote Similarity 0.6603 NPC329858
Remote Similarity 0.6603 NPC154339
Remote Similarity 0.6599 NPC88970
Remote Similarity 0.659 NPC473376
Remote Similarity 0.6589 NPC106118
Remote Similarity 0.6588 NPC267343
Remote Similarity 0.6587 NPC472323
Remote Similarity 0.6584 NPC110500
Remote Similarity 0.6584 NPC149155
Remote Similarity 0.6584 NPC203468
Remote Similarity 0.6573 NPC472541
Remote Similarity 0.6573 NPC472542
Remote Similarity 0.6569 NPC474041
Remote Similarity 0.6569 NPC55772
Remote Similarity 0.6558 NPC313985
Remote Similarity 0.6558 NPC49196
Remote Similarity 0.6558 NPC195461
Remote Similarity 0.6558 NPC249150
Remote Similarity 0.6558 NPC79129
Remote Similarity 0.6558 NPC81654
Remote Similarity 0.6555 NPC221873
Remote Similarity 0.6553 NPC159125
Remote Similarity 0.6552 NPC267885
Remote Similarity 0.655 NPC78020
Remote Similarity 0.6542 NPC248782
Remote Similarity 0.654 NPC55493
Remote Similarity 0.6537 NPC15840
Remote Similarity 0.6537 NPC475685
Remote Similarity 0.6537 NPC73994
Remote Similarity 0.6526 NPC470787
Remote Similarity 0.6526 NPC472539
Remote Similarity 0.6526 NPC79356
Remote Similarity 0.6526 NPC102592
Remote Similarity 0.6526 NPC472540
Remote Similarity 0.6524 NPC472112
Remote Similarity 0.6522 NPC46895
Remote Similarity 0.6522 NPC203635
Remote Similarity 0.652 NPC14849
Remote Similarity 0.652 NPC219848
Remote Similarity 0.6517 NPC471943
Remote Similarity 0.6505 NPC113626
Remote Similarity 0.6502 NPC469529
Remote Similarity 0.6502 NPC328611
Remote Similarity 0.6502 NPC248862
Remote Similarity 0.6495 NPC78767
Remote Similarity 0.6495 NPC471199
Remote Similarity 0.6495 NPC473814
Remote Similarity 0.649 NPC133003
Remote Similarity 0.6489 NPC2823
Remote Similarity 0.6489 NPC471197
Remote Similarity 0.6488 NPC131450
Remote Similarity 0.6488 NPC126709
Remote Similarity 0.6488 NPC147298
Remote Similarity 0.6488 NPC248041
Remote Similarity 0.6488 NPC283219
Remote Similarity 0.6488 NPC182057
Remote Similarity 0.6488 NPC256268
Remote Similarity 0.6482 NPC113056
Remote Similarity 0.6482 NPC138293
Remote Similarity 0.6481 NPC312870
Remote Similarity 0.6481 NPC294909
Remote Similarity 0.6481 NPC199851
Remote Similarity 0.6481 NPC128265
Remote Similarity 0.6481 NPC254240
Remote Similarity 0.648 NPC84317
Remote Similarity 0.6479 NPC93390
Remote Similarity 0.6476 NPC321708
Remote Similarity 0.6473 NPC243058
Remote Similarity 0.6471 NPC476419
Remote Similarity 0.6468 NPC295548
Remote Similarity 0.6465 NPC102008
Remote Similarity 0.6462 NPC295021
Remote Similarity 0.646 NPC471198
Remote Similarity 0.6459 NPC235684
Remote Similarity 0.6456 NPC61011
Remote Similarity 0.645 NPC157931
Remote Similarity 0.6442 NPC258480
Remote Similarity 0.6442 NPC207851
Remote Similarity 0.6442 NPC470003
Remote Similarity 0.6442 NPC477003
Remote Similarity 0.6441 NPC309845
Remote Similarity 0.6439 NPC111275
Remote Similarity 0.6438 NPC314648
Remote Similarity 0.6436 NPC207554
Remote Similarity 0.6432 NPC473821
Remote Similarity 0.6432 NPC48317
Remote Similarity 0.6429 NPC282247
Remote Similarity 0.6429 NPC54744
Remote Similarity 0.6425 NPC237649
Remote Similarity 0.6425 NPC300596
Remote Similarity 0.6425 NPC285192
Remote Similarity 0.6422 NPC471762
Remote Similarity 0.6422 NPC470548
Remote Similarity 0.6422 NPC162730
Remote Similarity 0.6422 NPC57398
Remote Similarity 0.6422 NPC474116
Remote Similarity 0.6419 NPC74153
Remote Similarity 0.6419 NPC167710
Remote Similarity 0.6419 NPC141454
Remote Similarity 0.6416 NPC267811
Remote Similarity 0.6414 NPC154478
Remote Similarity 0.641 NPC117032
Remote Similarity 0.6408 NPC164340
Remote Similarity 0.6406 NPC214428
Remote Similarity 0.6406 NPC167400
Remote Similarity 0.6404 NPC6982
Remote Similarity 0.6404 NPC272174
Remote Similarity 0.6402 NPC195239
Remote Similarity 0.6402 NPC157828
Remote Similarity 0.6402 NPC295452
Remote Similarity 0.6402 NPC171393
Remote Similarity 0.6393 NPC471536
Remote Similarity 0.6389 NPC195457
Remote Similarity 0.6388 NPC248601
Remote Similarity 0.6387 NPC136002
Remote Similarity 0.6385 NPC472113
Remote Similarity 0.6382 NPC322644
Remote Similarity 0.6381 NPC62749
Remote Similarity 0.6381 NPC90415
Remote Similarity 0.6381 NPC150308
Remote Similarity 0.6377 NPC469896
Remote Similarity 0.6373 NPC252572
Remote Similarity 0.6372 NPC469928
Remote Similarity 0.6372 NPC476114
Remote Similarity 0.6372 NPC330009
Remote Similarity 0.6372 NPC11445
Remote Similarity 0.6368 NPC234999
Remote Similarity 0.6368 NPC324091
Remote Similarity 0.6364 NPC213914
Remote Similarity 0.6359 NPC14113
Remote Similarity 0.6359 NPC234987

Drug Structure

External Identifiers

TTD   DAP000652
DrugBank   DB00685
ChEMBL   CHEMBL428
IUPHAR/BPS  
PharmaGKB   PA164749184
KEGG Drug  
PubChem CID  
ChEBI   9763
CAS Number  147059-72-1

Drug Properties

Molecular Weight  416.11
ALogP  -0.6762
MLogP  2.56
XLogP  3.2
HDA  7
HBD  2
Rotatable Bonds  8
TPSA  99.76
RO5 Violation  0