Drug Information

Drug ID:  NPD8409
Drug Name:  ketolides (bacterial infection), J&J PRD/Kosan
Molecular Formula:  C44H60N4O12
Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=N2)O)C)C)(C)OC(=O)OC/C=C/c1ccc(cc1)c1ncccn1
Standard InCHI:  InChI=1S/C44H60N4O12/c1-11-32-44(8)36(47-41(53)59-44)26(4)33(49)24(2)23-43(7,60-42(54)55-21-12-14-29-15-17-30(18-16-29)38-45-19-13-20-46-38)37(27(5)34(50)28(6)39(52)57-32)58-40-35(51)31(48(9)10)22-25(3)56-40/h12-20,24-28,31-32,35-37,40,51H,11,21-23H2,1-10H3,(H,47,53)/b14-12+/t24-,25-,26+,27+,28-,31+,32-,35-,36-,37-,40+,43-,44-/m1/s1
Standard InCHIKey:  DFQJJHSJOKBTDT-RLMLGJFJSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8409

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 0.7342 NPC50997
Intermediate Similarity 0.7342 NPC160127
Intermediate Similarity 0.7202 NPC328798
Intermediate Similarity 0.7182 NPC127647
Intermediate Similarity 0.7112 NPC292517
Intermediate Similarity 0.7094 NPC30570
Intermediate Similarity 0.7091 NPC182814
Intermediate Similarity 0.7064 NPC162812
Intermediate Similarity 0.7045 NPC325775
Intermediate Similarity 0.7018 NPC327373
Intermediate Similarity 0.7018 NPC325093
Intermediate Similarity 0.7012 NPC211920
Intermediate Similarity 0.7012 NPC124029
Intermediate Similarity 0.7009 NPC20593
Intermediate Similarity 0.7 NPC233727
Remote Similarity 0.6996 NPC477906
Remote Similarity 0.6983 NPC472752
Remote Similarity 0.6966 NPC111732
Remote Similarity 0.6955 NPC318020
Remote Similarity 0.6929 NPC477902
Remote Similarity 0.6926 NPC150698
Remote Similarity 0.6926 NPC96801
Remote Similarity 0.6898 NPC469748
Remote Similarity 0.6872 NPC475601
Remote Similarity 0.6864 NPC322043
Remote Similarity 0.6853 NPC309498
Remote Similarity 0.685 NPC476516
Remote Similarity 0.6824 NPC156044
Remote Similarity 0.6824 NPC475835
Remote Similarity 0.6822 NPC476467
Remote Similarity 0.682 NPC62367
Remote Similarity 0.6818 NPC64216
Remote Similarity 0.6792 NPC472555
Remote Similarity 0.6792 NPC216428
Remote Similarity 0.679 NPC26881
Remote Similarity 0.6783 NPC79223
Remote Similarity 0.6774 NPC35208
Remote Similarity 0.6774 NPC475426
Remote Similarity 0.6753 NPC328559
Remote Similarity 0.6751 NPC472553
Remote Similarity 0.675 NPC187494
Remote Similarity 0.6748 NPC116622
Remote Similarity 0.6738 NPC12944
Remote Similarity 0.6738 NPC25442
Remote Similarity 0.6736 NPC477912
Remote Similarity 0.6736 NPC477907
Remote Similarity 0.6736 NPC207531
Remote Similarity 0.6736 NPC477909
Remote Similarity 0.6736 NPC42678
Remote Similarity 0.6733 NPC253482
Remote Similarity 0.6722 NPC301368
Remote Similarity 0.6722 NPC84815
Remote Similarity 0.6721 NPC328154
Remote Similarity 0.6708 NPC477908
Remote Similarity 0.6708 NPC235364
Remote Similarity 0.6708 NPC477911
Remote Similarity 0.6708 NPC475408
Remote Similarity 0.6708 NPC471016
Remote Similarity 0.6708 NPC206343
Remote Similarity 0.6708 NPC471014
Remote Similarity 0.6696 NPC320748
Remote Similarity 0.6696 NPC324245
Remote Similarity 0.6695 NPC313640
Remote Similarity 0.6695 NPC264674
Remote Similarity 0.6694 NPC477901
Remote Similarity 0.6694 NPC473506
Remote Similarity 0.6693 NPC476090
Remote Similarity 0.6681 NPC32451
Remote Similarity 0.668 NPC144779
Remote Similarity 0.668 NPC294579
Remote Similarity 0.668 NPC319556
Remote Similarity 0.668 NPC475271
Remote Similarity 0.668 NPC91125
Remote Similarity 0.668 NPC471980
Remote Similarity 0.6667 NPC244536
Remote Similarity 0.6667 NPC470306
Remote Similarity 0.6667 NPC62844
Remote Similarity 0.6667 NPC193361
Remote Similarity 0.6667 NPC238278
Remote Similarity 0.6667 NPC477903
Remote Similarity 0.6667 NPC477910
Remote Similarity 0.6654 NPC475648
Remote Similarity 0.6653 NPC477900
Remote Similarity 0.6653 NPC473850
Remote Similarity 0.6653 NPC475498
Remote Similarity 0.6653 NPC477899
Remote Similarity 0.6653 NPC317752
Remote Similarity 0.6653 NPC475137
Remote Similarity 0.6653 NPC52254
Remote Similarity 0.664 NPC470486
Remote Similarity 0.664 NPC475644
Remote Similarity 0.664 NPC471190
Remote Similarity 0.664 NPC471977
Remote Similarity 0.6639 NPC6981
Remote Similarity 0.6639 NPC127720
Remote Similarity 0.6639 NPC127026
Remote Similarity 0.6627 NPC476517
Remote Similarity 0.6626 NPC148860
Remote Similarity 0.6625 NPC319128
Remote Similarity 0.6625 NPC228331
Remote Similarity 0.6624 NPC472550
Remote Similarity 0.6624 NPC304179
Remote Similarity 0.6624 NPC48042
Remote Similarity 0.6623 NPC149708
Remote Similarity 0.6623 NPC59033
Remote Similarity 0.6612 NPC250807
Remote Similarity 0.6612 NPC76565
Remote Similarity 0.6612 NPC82070
Remote Similarity 0.6612 NPC57797
Remote Similarity 0.6611 NPC318299
Remote Similarity 0.661 NPC474905
Remote Similarity 0.6599 NPC475600
Remote Similarity 0.6599 NPC228377
Remote Similarity 0.6599 NPC476110
Remote Similarity 0.6599 NPC14116
Remote Similarity 0.6599 NPC328186
Remote Similarity 0.6599 NPC477787
Remote Similarity 0.6599 NPC87152
Remote Similarity 0.6599 NPC285411
Remote Similarity 0.6599 NPC475631
Remote Similarity 0.6599 NPC122968
Remote Similarity 0.6582 NPC63041
Remote Similarity 0.658 NPC329024
Remote Similarity 0.6574 NPC327769
Remote Similarity 0.6574 NPC170751
Remote Similarity 0.6573 NPC311196
Remote Similarity 0.6573 NPC134384
Remote Similarity 0.6573 NPC475362
Remote Similarity 0.6569 NPC40919
Remote Similarity 0.6569 NPC470189
Remote Similarity 0.656 NPC89987
Remote Similarity 0.656 NPC213143
Remote Similarity 0.656 NPC30456
Remote Similarity 0.6556 NPC4421
Remote Similarity 0.6552 NPC472435
Remote Similarity 0.6543 NPC281049
Remote Similarity 0.6543 NPC314270
Remote Similarity 0.6542 NPC280473
Remote Similarity 0.6542 NPC323551
Remote Similarity 0.654 NPC472436
Remote Similarity 0.6534 NPC237702
Remote Similarity 0.6532 NPC146824
Remote Similarity 0.652 NPC473689
Remote Similarity 0.652 NPC475303
Remote Similarity 0.652 NPC292416
Remote Similarity 0.652 NPC475596
Remote Similarity 0.652 NPC316841
Remote Similarity 0.6515 NPC51008
Remote Similarity 0.6515 NPC41724
Remote Similarity 0.6513 NPC470190
Remote Similarity 0.6511 NPC476874
Remote Similarity 0.6498 NPC474217
Remote Similarity 0.6494 NPC320324
Remote Similarity 0.6494 NPC319880
Remote Similarity 0.6494 NPC244839
Remote Similarity 0.6492 NPC472762
Remote Similarity 0.6481 NPC317672
Remote Similarity 0.6475 NPC6576
Remote Similarity 0.6475 NPC473089
Remote Similarity 0.6475 NPC75600
Remote Similarity 0.6475 NPC212768
Remote Similarity 0.6475 NPC158020
Remote Similarity 0.6475 NPC473115
Remote Similarity 0.6468 NPC54537
Remote Similarity 0.6466 NPC233431
Remote Similarity 0.6466 NPC57690
Remote Similarity 0.6466 NPC300139
Remote Similarity 0.6463 NPC2395
Remote Similarity 0.6461 NPC476114
Remote Similarity 0.6452 NPC71079
Remote Similarity 0.6452 NPC235885
Remote Similarity 0.6452 NPC141428
Remote Similarity 0.645 NPC103230
Remote Similarity 0.6446 NPC54744
Remote Similarity 0.6446 NPC165837
Remote Similarity 0.6443 NPC475406
Remote Similarity 0.6437 NPC477788
Remote Similarity 0.6435 NPC472097
Remote Similarity 0.6417 NPC327904
Remote Similarity 0.6417 NPC38959
Remote Similarity 0.6417 NPC477548
Remote Similarity 0.6414 NPC476115
Remote Similarity 0.641 NPC102008
Remote Similarity 0.64 NPC107160
Remote Similarity 0.6389 NPC21461
Remote Similarity 0.6388 NPC285923
Remote Similarity 0.6388 NPC471015
Remote Similarity 0.6382 NPC313804
Remote Similarity 0.6382 NPC315804
Remote Similarity 0.6376 NPC472323
Remote Similarity 0.6375 NPC127677
Remote Similarity 0.6371 NPC5802
Remote Similarity 0.6364 NPC117244
Remote Similarity 0.6364 NPC473763
Remote Similarity 0.6364 NPC278366
Remote Similarity 0.6364 NPC127730
Remote Similarity 0.636 NPC267926
Remote Similarity 0.636 NPC317373
Remote Similarity 0.636 NPC62510
Remote Similarity 0.636 NPC238457

Drug Structure

External Identifiers

TTD   DIB007249
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  836.42
ALogP  1.034
MLogP  4.54
XLogP  5.711
HDA  16
HBD  2
Rotatable Bonds  23
TPSA  205.5
RO5 Violation  3