Drug Information

Drug ID:  NPD6486
Drug Name:  Alatrofloxacin Mesylate
Molecular Formula:  C26H25F3N6O5.CH4O3S
Canonical SMILES:  CS(=O)(=O)O.Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1C[C@@H]3[C@H](C1)[C@H]3N=C([C@@H](N=C([C@@H](N)C)O)C)O)c(c2)F
Standard InCHI:  InChI=1S/C26H25F3N6O5.CH4O3S/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20+;/m0./s1
Standard InCHIKey:  CYETUYYEVKNSHZ-LGOOQLFJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6486

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 0.8457 NPC285923
Intermediate Similarity 0.7451 NPC202812
Intermediate Similarity 0.7281 NPC147983
Intermediate Similarity 0.7281 NPC177996
Intermediate Similarity 0.7222 NPC153980
Intermediate Similarity 0.7222 NPC6865
Intermediate Similarity 0.7176 NPC72956
Intermediate Similarity 0.7157 NPC292265
Intermediate Similarity 0.715 NPC243850
Intermediate Similarity 0.7103 NPC471191
Intermediate Similarity 0.7071 NPC318183
Intermediate Similarity 0.7064 NPC471193
Intermediate Similarity 0.7064 NPC471194
Intermediate Similarity 0.7045 NPC471192
Intermediate Similarity 0.7 NPC472293
Remote Similarity 0.6991 NPC472538
Remote Similarity 0.6991 NPC471155
Remote Similarity 0.6959 NPC270241
Remote Similarity 0.6952 NPC220151
Remote Similarity 0.6952 NPC19692
Remote Similarity 0.6944 NPC225400
Remote Similarity 0.6919 NPC472116
Remote Similarity 0.6912 NPC470786
Remote Similarity 0.6905 NPC269886
Remote Similarity 0.6905 NPC247735
Remote Similarity 0.6905 NPC81802
Remote Similarity 0.6905 NPC472210
Remote Similarity 0.6905 NPC472295
Remote Similarity 0.6901 NPC472297
Remote Similarity 0.6901 NPC472296
Remote Similarity 0.6893 NPC476341
Remote Similarity 0.6875 NPC175474
Remote Similarity 0.6857 NPC472292
Remote Similarity 0.6845 NPC21429
Remote Similarity 0.6842 NPC314333
Remote Similarity 0.6837 NPC471944
Remote Similarity 0.682 NPC473376
Remote Similarity 0.6765 NPC474081
Remote Similarity 0.6746 NPC473815
Remote Similarity 0.6746 NPC472323
Remote Similarity 0.6744 NPC106118
Remote Similarity 0.6735 NPC74619
Remote Similarity 0.6732 NPC219336
Remote Similarity 0.6729 NPC472542
Remote Similarity 0.6729 NPC472541
Remote Similarity 0.6716 NPC475607
Remote Similarity 0.6714 NPC102338
Remote Similarity 0.6714 NPC63199
Remote Similarity 0.6714 NPC196251
Remote Similarity 0.6714 NPC111602
Remote Similarity 0.6711 NPC471197
Remote Similarity 0.6711 NPC220851
Remote Similarity 0.6699 NPC141612
Remote Similarity 0.6699 NPC17273
Remote Similarity 0.6699 NPC135601
Remote Similarity 0.6699 NPC235684
Remote Similarity 0.6698 NPC52557
Remote Similarity 0.6697 NPC295548
Remote Similarity 0.6683 NPC183662
Remote Similarity 0.6683 NPC14849
Remote Similarity 0.6683 NPC46895
Remote Similarity 0.6683 NPC217372
Remote Similarity 0.6683 NPC15573
Remote Similarity 0.6682 NPC329858
Remote Similarity 0.6682 NPC245916
Remote Similarity 0.6682 NPC98864
Remote Similarity 0.6682 NPC472539
Remote Similarity 0.6682 NPC472540
Remote Similarity 0.6682 NPC470787
Remote Similarity 0.6681 NPC471198
Remote Similarity 0.6667 NPC154478
Remote Similarity 0.6667 NPC248862
Remote Similarity 0.6667 NPC475594
Remote Similarity 0.6667 NPC241024
Remote Similarity 0.6652 NPC54744
Remote Similarity 0.6651 NPC316141
Remote Similarity 0.665 NPC475761
Remote Similarity 0.665 NPC84317
Remote Similarity 0.6636 NPC79129
Remote Similarity 0.6636 NPC249150
Remote Similarity 0.6636 NPC49196
Remote Similarity 0.6636 NPC81654
Remote Similarity 0.6636 NPC195461
Remote Similarity 0.6636 NPC313985
Remote Similarity 0.6635 NPC159125
Remote Similarity 0.6634 NPC267885
Remote Similarity 0.662 NPC50503
Remote Similarity 0.662 NPC55493
Remote Similarity 0.662 NPC102008
Remote Similarity 0.662 NPC248782
Remote Similarity 0.662 NPC474916
Remote Similarity 0.6618 NPC15840
Remote Similarity 0.6618 NPC475685
Remote Similarity 0.6617 NPC471130
Remote Similarity 0.6609 NPC229893
Remote Similarity 0.6609 NPC116622
Remote Similarity 0.6608 NPC248601
Remote Similarity 0.6605 NPC79356
Remote Similarity 0.6605 NPC102592
Remote Similarity 0.6604 NPC472112
Remote Similarity 0.6603 NPC470003
Remote Similarity 0.6603 NPC203635
Remote Similarity 0.6593 NPC62995
Remote Similarity 0.6592 NPC234999
Remote Similarity 0.6591 NPC314648
Remote Similarity 0.6589 NPC267343
Remote Similarity 0.6588 NPC278434
Remote Similarity 0.6587 NPC113626
Remote Similarity 0.6585 NPC110500
Remote Similarity 0.6585 NPC149155
Remote Similarity 0.6585 NPC203468
Remote Similarity 0.6585 NPC328611
Remote Similarity 0.6578 NPC472291
Remote Similarity 0.6577 NPC285192
Remote Similarity 0.6577 NPC116555
Remote Similarity 0.6574 NPC473814
Remote Similarity 0.6574 NPC471199
Remote Similarity 0.6574 NPC78767
Remote Similarity 0.6571 NPC133003
Remote Similarity 0.657 NPC126709
Remote Similarity 0.657 NPC147298
Remote Similarity 0.657 NPC248041
Remote Similarity 0.657 NPC283219
Remote Similarity 0.657 NPC474041
Remote Similarity 0.657 NPC131450
Remote Similarity 0.657 NPC182057
Remote Similarity 0.6569 NPC6982
Remote Similarity 0.656 NPC312870
Remote Similarity 0.656 NPC294909
Remote Similarity 0.656 NPC128265
Remote Similarity 0.656 NPC254240
Remote Similarity 0.656 NPC214428
Remote Similarity 0.656 NPC199851
Remote Similarity 0.6558 NPC93390
Remote Similarity 0.6557 NPC321708
Remote Similarity 0.6557 NPC221873
Remote Similarity 0.6555 NPC243058
Remote Similarity 0.6553 NPC89987
Remote Similarity 0.655 NPC272174
Remote Similarity 0.6538 NPC88110
Remote Similarity 0.6538 NPC469896
Remote Similarity 0.6538 NPC73994
Remote Similarity 0.6538 NPC61011
Remote Similarity 0.6537 NPC64216
Remote Similarity 0.6533 NPC475778
Remote Similarity 0.6531 NPC471536
Remote Similarity 0.6526 NPC83111
Remote Similarity 0.6526 NPC154339
Remote Similarity 0.6524 NPC258480
Remote Similarity 0.6522 NPC14113
Remote Similarity 0.6522 NPC145885
Remote Similarity 0.6522 NPC84827
Remote Similarity 0.6517 NPC88970
Remote Similarity 0.6514 NPC103361
Remote Similarity 0.6505 NPC469938
Remote Similarity 0.6505 NPC469529
Remote Similarity 0.65 NPC57398
Remote Similarity 0.65 NPC162730
Remote Similarity 0.65 NPC474116
Remote Similarity 0.6498 NPC141454
Remote Similarity 0.6497 NPC117032
Remote Similarity 0.6495 NPC473763
Remote Similarity 0.6495 NPC117244
Remote Similarity 0.6491 NPC244425
Remote Similarity 0.6491 NPC15384
Remote Similarity 0.649 NPC55772
Remote Similarity 0.649 NPC256268
Remote Similarity 0.6488 NPC355
Remote Similarity 0.6486 NPC313345
Remote Similarity 0.6486 NPC315638
Remote Similarity 0.6486 NPC277350
Remote Similarity 0.6486 NPC314855
Remote Similarity 0.6486 NPC313796
Remote Similarity 0.6485 NPC113056
Remote Similarity 0.6485 NPC138293
Remote Similarity 0.6481 NPC157828
Remote Similarity 0.6481 NPC135950
Remote Similarity 0.6481 NPC195239
Remote Similarity 0.6476 NPC143533
Remote Similarity 0.6473 NPC171393
Remote Similarity 0.6473 NPC295452
Remote Similarity 0.6471 NPC78020
Remote Similarity 0.6468 NPC195457
Remote Similarity 0.6465 NPC472113
Remote Similarity 0.6462 NPC90415
Remote Similarity 0.6462 NPC478077
Remote Similarity 0.6459 NPC91179
Remote Similarity 0.6457 NPC315545
Remote Similarity 0.6457 NPC314297
Remote Similarity 0.6453 NPC157931
Remote Similarity 0.6452 NPC11445
Remote Similarity 0.645 NPC473317
Remote Similarity 0.645 NPC474896
Remote Similarity 0.6449 NPC324091
Remote Similarity 0.6447 NPC469928
Remote Similarity 0.6447 NPC476114
Remote Similarity 0.6447 NPC330009
Remote Similarity 0.6445 NPC207851
Remote Similarity 0.6445 NPC228835
Remote Similarity 0.6445 NPC477003

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  558.18
ALogP  -1.1631
MLogP  2.78
XLogP  3.26
HDA  11
HBD  4
Rotatable Bonds  16
TPSA  164.94
RO5 Violation  1