Drug Information

Drug ID:  NPD8412
Drug Name:  MK-3118
Molecular Formula:  C44H67N5O4
Canonical SMILES:  C[C@@](C(C)(C)C)(CO[C@H]1[C@@H](C[C@]23[C@H]([C@@]1(C)COC2)CC[C@H]1C3=CC[C@@]2([C@]1(C)CC[C@]([C@H]2C(=O)O)(C)[C@@H](C(C)C)C)C)n1ncnc1c1ccncc1)N
Standard InCHI:  InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1
Standard InCHIKey:  BODYFEUFKHPRCK-ZCZMVWJSSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8412

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
Remote Similarity 0.6824 NPC476874
Remote Similarity 0.68 NPC327769
Remote Similarity 0.678 NPC475835
Remote Similarity 0.6777 NPC281049
Remote Similarity 0.6763 NPC477909
Remote Similarity 0.6763 NPC42678
Remote Similarity 0.6763 NPC477907
Remote Similarity 0.675 NPC54744
Remote Similarity 0.6749 NPC84815
Remote Similarity 0.6749 NPC301368
Remote Similarity 0.6748 NPC477902
Remote Similarity 0.6736 NPC477908
Remote Similarity 0.6736 NPC206343
Remote Similarity 0.6735 NPC127026
Remote Similarity 0.6735 NPC127720
Remote Similarity 0.6728 NPC477975
Remote Similarity 0.6721 NPC477901
Remote Similarity 0.6708 NPC62367
Remote Similarity 0.6707 NPC64216
Remote Similarity 0.6707 NPC471980
Remote Similarity 0.6694 NPC87152
Remote Similarity 0.6694 NPC476110
Remote Similarity 0.6694 NPC477903
Remote Similarity 0.6694 NPC475600
Remote Similarity 0.6694 NPC475631
Remote Similarity 0.6694 NPC124029
Remote Similarity 0.6694 NPC30570
Remote Similarity 0.6694 NPC211920
Remote Similarity 0.6681 NPC193761
Remote Similarity 0.668 NPC477906
Remote Similarity 0.668 NPC475303
Remote Similarity 0.668 NPC477899
Remote Similarity 0.668 NPC216428
Remote Similarity 0.668 NPC475596
Remote Similarity 0.668 NPC472555
Remote Similarity 0.668 NPC477900
Remote Similarity 0.6667 NPC471977
Remote Similarity 0.6667 NPC235364
Remote Similarity 0.6667 NPC162812
Remote Similarity 0.6667 NPC471190
Remote Similarity 0.6667 NPC475644
Remote Similarity 0.6667 NPC6981
Remote Similarity 0.6667 NPC470486
Remote Similarity 0.6653 NPC4421
Remote Similarity 0.6653 NPC30456
Remote Similarity 0.6653 NPC472762
Remote Similarity 0.6653 NPC478157
Remote Similarity 0.6652 NPC477976
Remote Similarity 0.664 NPC266192
Remote Similarity 0.6639 NPC294579
Remote Similarity 0.6639 NPC144779
Remote Similarity 0.6639 NPC6576
Remote Similarity 0.6639 NPC473115
Remote Similarity 0.6639 NPC473089
Remote Similarity 0.6639 NPC158020
Remote Similarity 0.6639 NPC212768
Remote Similarity 0.6639 NPC475778
Remote Similarity 0.6639 NPC292517
Remote Similarity 0.6639 NPC75600
Remote Similarity 0.6627 NPC477787
Remote Similarity 0.6627 NPC228377
Remote Similarity 0.6627 NPC122968
Remote Similarity 0.6627 NPC328186
Remote Similarity 0.6626 NPC251936
Remote Similarity 0.6626 NPC477912
Remote Similarity 0.6625 NPC234999
Remote Similarity 0.6614 NPC292416
Remote Similarity 0.6614 NPC316841
Remote Similarity 0.6614 NPC473689
Remote Similarity 0.6613 NPC26881
Remote Similarity 0.6613 NPC328154
Remote Similarity 0.6613 NPC235885
Remote Similarity 0.6601 NPC475406
Remote Similarity 0.6599 NPC477911
Remote Similarity 0.6598 NPC471016
Remote Similarity 0.6597 NPC18661
Remote Similarity 0.6596 NPC470279
Remote Similarity 0.6587 NPC320324
Remote Similarity 0.6587 NPC244839
Remote Similarity 0.6587 NPC319880
Remote Similarity 0.6586 NPC473506
Remote Similarity 0.6586 NPC267926
Remote Similarity 0.6583 NPC478158
Remote Similarity 0.6575 NPC38959
Remote Similarity 0.6575 NPC327904
Remote Similarity 0.6574 NPC116622
Remote Similarity 0.6573 NPC76565
Remote Similarity 0.6561 NPC237702
Remote Similarity 0.656 NPC57690
Remote Similarity 0.6557 NPC470306
Remote Similarity 0.6555 NPC289086
Remote Similarity 0.6546 NPC475137
Remote Similarity 0.6546 NPC125597
Remote Similarity 0.6546 NPC475498
Remote Similarity 0.6533 NPC213468
Remote Similarity 0.6532 NPC477788
Remote Similarity 0.6531 NPC471014
Remote Similarity 0.6531 NPC475408
Remote Similarity 0.6525 NPC249150
Remote Similarity 0.6525 NPC79129
Remote Similarity 0.6525 NPC49196
Remote Similarity 0.6525 NPC313985
Remote Similarity 0.6525 NPC476090
Remote Similarity 0.6525 NPC81654
Remote Similarity 0.6525 NPC195461
Remote Similarity 0.6522 NPC89987
Remote Similarity 0.652 NPC148860
Remote Similarity 0.6516 NPC264674
Remote Similarity 0.6515 NPC48042
Remote Similarity 0.6515 NPC304179
Remote Similarity 0.6515 NPC472550
Remote Similarity 0.6508 NPC91125
Remote Similarity 0.6506 NPC57797
Remote Similarity 0.6506 NPC250807
Remote Similarity 0.6504 NPC300688
Remote Similarity 0.6502 NPC472553
Remote Similarity 0.6496 NPC70155
Remote Similarity 0.6494 NPC146824
Remote Similarity 0.6492 NPC2395
Remote Similarity 0.649 NPC204491
Remote Similarity 0.649 NPC203614
Remote Similarity 0.6489 NPC476516
Remote Similarity 0.6483 NPC160127
Remote Similarity 0.6483 NPC50997
Remote Similarity 0.6482 NPC290529
Remote Similarity 0.6482 NPC96801
Remote Similarity 0.6482 NPC150698
Remote Similarity 0.6481 NPC315467
Remote Similarity 0.648 NPC473850
Remote Similarity 0.6473 NPC127677
Remote Similarity 0.6473 NPC258062
Remote Similarity 0.6471 NPC170751
Remote Similarity 0.6468 NPC475362
Remote Similarity 0.6461 NPC320968
Remote Similarity 0.6458 NPC478009
Remote Similarity 0.6458 NPC478010
Remote Similarity 0.6453 NPC85066
Remote Similarity 0.6453 NPC181502
Remote Similarity 0.6449 NPC319128
Remote Similarity 0.6444 NPC98715
Remote Similarity 0.6441 NPC50503
Remote Similarity 0.6434 NPC253482
Remote Similarity 0.6432 NPC225821
Remote Similarity 0.6432 NPC46225
Remote Similarity 0.6432 NPC471997
Remote Similarity 0.6429 NPC476491
Remote Similarity 0.6426 NPC473317
Remote Similarity 0.6426 NPC11445
Remote Similarity 0.6426 NPC471506
Remote Similarity 0.6423 NPC475648
Remote Similarity 0.6423 NPC62995
Remote Similarity 0.6417 NPC473376
Remote Similarity 0.6416 NPC151939
Remote Similarity 0.6414 NPC141428
Remote Similarity 0.641 NPC103230
Remote Similarity 0.6408 NPC229348
Remote Similarity 0.6408 NPC317752
Remote Similarity 0.6405 NPC63041
Remote Similarity 0.6385 NPC171393
Remote Similarity 0.6385 NPC295452
Remote Similarity 0.6383 NPC195239
Remote Similarity 0.6383 NPC157828
Remote Similarity 0.6382 NPC228331
Remote Similarity 0.6382 NPC313640
Remote Similarity 0.6371 NPC473310
Remote Similarity 0.6371 NPC477041
Remote Similarity 0.6371 NPC477044
Remote Similarity 0.6367 NPC151976
Remote Similarity 0.6367 NPC87856
Remote Similarity 0.6367 NPC318299
Remote Similarity 0.6364 NPC475601
Remote Similarity 0.6364 NPC476492
Remote Similarity 0.6364 NPC285411
Remote Similarity 0.6364 NPC14116
Remote Similarity 0.636 NPC300183
Remote Similarity 0.6356 NPC132211
Remote Similarity 0.6356 NPC477910
Remote Similarity 0.6353 NPC314882
Remote Similarity 0.6345 NPC477045
Remote Similarity 0.6342 NPC475426
Remote Similarity 0.6342 NPC35208
Remote Similarity 0.6341 NPC475602
Remote Similarity 0.6341 NPC267965
Remote Similarity 0.6339 NPC191382
Remote Similarity 0.6339 NPC134384
Remote Similarity 0.6339 NPC56109
Remote Similarity 0.6339 NPC311196
Remote Similarity 0.6333 NPC474116
Remote Similarity 0.6333 NPC162730
Remote Similarity 0.6328 NPC471004
Remote Similarity 0.6325 NPC117244
Remote Similarity 0.6325 NPC473763
Remote Similarity 0.632 NPC478006
Remote Similarity 0.6314 NPC20593
Remote Similarity 0.6311 NPC126492
Remote Similarity 0.6311 NPC271862
Remote Similarity 0.631 NPC147446
Remote Similarity 0.6303 NPC265576
Remote Similarity 0.6301 NPC75634
Remote Similarity 0.6299 NPC475258

Drug Structure

External Identifiers

TTD   DIB002220
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  729.52
ALogP  2.6707
MLogP  5.31
XLogP  9.678
HDA  9
HBD  2
Rotatable Bonds  22
TPSA  125.38
RO5 Violation  1