Drug Information

Drug ID:  NPD8351
Drug Name:  Srx246
Molecular Formula:  C43H48F3N5O5
Canonical SMILES:  OC(=N[C@@H](c1cccc(c1)C(F)(F)F)C)[C@H](N1C(=O)[C@H]([C@H]1/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(CC1)N1CCCCC1
Standard InCHI:  InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1
Standard InCHIKey:  ZPKHVQNRKMCYGL-AFAPVMNMSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8351

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 0.7516 NPC473322
Intermediate Similarity 0.7438 NPC161069
Intermediate Similarity 0.7346 NPC209509
Intermediate Similarity 0.7308 NPC255447
Intermediate Similarity 0.7296 NPC127741
Intermediate Similarity 0.7267 NPC263493
Intermediate Similarity 0.7267 NPC269398
Intermediate Similarity 0.7256 NPC138775
Intermediate Similarity 0.7222 NPC468984
Intermediate Similarity 0.7205 NPC239762
Intermediate Similarity 0.7205 NPC163392
Intermediate Similarity 0.72 NPC470546
Intermediate Similarity 0.7188 NPC471265
Intermediate Similarity 0.7188 NPC471264
Intermediate Similarity 0.7181 NPC470544
Intermediate Similarity 0.7179 NPC111428
Intermediate Similarity 0.7143 NPC122590
Intermediate Similarity 0.7133 NPC470545
Intermediate Similarity 0.7078 NPC6975
Intermediate Similarity 0.7059 NPC202521
Intermediate Similarity 0.7048 NPC329761
Intermediate Similarity 0.7048 NPC225648
Intermediate Similarity 0.7037 NPC178662
Intermediate Similarity 0.7037 NPC470884
Intermediate Similarity 0.7037 NPC92784
Intermediate Similarity 0.7037 NPC98424
Intermediate Similarity 0.7037 NPC476133
Intermediate Similarity 0.703 NPC5620
Remote Similarity 0.6993 NPC476990
Remote Similarity 0.6988 NPC262077
Remote Similarity 0.6981 NPC130309
Remote Similarity 0.697 NPC314388
Remote Similarity 0.697 NPC476978
Remote Similarity 0.697 NPC315283
Remote Similarity 0.6968 NPC46427
Remote Similarity 0.6966 NPC230611
Remote Similarity 0.6964 NPC2501
Remote Similarity 0.6928 NPC316008
Remote Similarity 0.6928 NPC313867
Remote Similarity 0.6927 NPC137627
Remote Similarity 0.691 NPC40234
Remote Similarity 0.6909 NPC139326
Remote Similarity 0.6903 NPC252878
Remote Similarity 0.6889 NPC317725
Remote Similarity 0.6889 NPC473402
Remote Similarity 0.6889 NPC155506
Remote Similarity 0.6889 NPC326407
Remote Similarity 0.6889 NPC159767
Remote Similarity 0.6886 NPC314358
Remote Similarity 0.6883 NPC200964
Remote Similarity 0.6882 NPC162104
Remote Similarity 0.6882 NPC233702
Remote Similarity 0.6867 NPC52748
Remote Similarity 0.6864 NPC254798
Remote Similarity 0.6864 NPC129666
Remote Similarity 0.6845 NPC145113
Remote Similarity 0.6842 NPC473341
Remote Similarity 0.6839 NPC71684
Remote Similarity 0.6832 NPC44805
Remote Similarity 0.6832 NPC8761
Remote Similarity 0.6826 NPC322878
Remote Similarity 0.6813 NPC200589
Remote Similarity 0.6807 NPC176226
Remote Similarity 0.6805 NPC105717
Remote Similarity 0.68 NPC471527
Remote Similarity 0.6798 NPC294516
Remote Similarity 0.6798 NPC107938
Remote Similarity 0.6796 NPC476227
Remote Similarity 0.6792 NPC319766
Remote Similarity 0.679 NPC287401
Remote Similarity 0.6788 NPC476259
Remote Similarity 0.6776 NPC45037
Remote Similarity 0.6772 NPC101719
Remote Similarity 0.677 NPC157311
Remote Similarity 0.6768 NPC68865
Remote Similarity 0.6748 NPC248283
Remote Similarity 0.6747 NPC168113
Remote Similarity 0.6747 NPC469426
Remote Similarity 0.6747 NPC469427
Remote Similarity 0.6732 NPC239357
Remote Similarity 0.6731 NPC314192
Remote Similarity 0.673 NPC136453
Remote Similarity 0.6728 NPC246079
Remote Similarity 0.6727 NPC132636
Remote Similarity 0.6723 NPC471053
Remote Similarity 0.6723 NPC471052
Remote Similarity 0.6723 NPC471051
Remote Similarity 0.6722 NPC475123
Remote Similarity 0.6722 NPC475204
Remote Similarity 0.6709 NPC22746
Remote Similarity 0.6709 NPC222466
Remote Similarity 0.6708 NPC300315
Remote Similarity 0.6707 NPC197682
Remote Similarity 0.6706 NPC240848
Remote Similarity 0.6706 NPC471821
Remote Similarity 0.6706 NPC471820
Remote Similarity 0.6703 NPC26108
Remote Similarity 0.6703 NPC473354
Remote Similarity 0.6687 NPC89923
Remote Similarity 0.6687 NPC105114
Remote Similarity 0.6687 NPC152850
Remote Similarity 0.6687 NPC71933
Remote Similarity 0.6687 NPC239990
Remote Similarity 0.6686 NPC297145
Remote Similarity 0.6686 NPC197743
Remote Similarity 0.6667 NPC471526
Remote Similarity 0.6667 NPC13470
Remote Similarity 0.6648 NPC306804
Remote Similarity 0.6648 NPC273755
Remote Similarity 0.6647 NPC16188
Remote Similarity 0.6647 NPC135121
Remote Similarity 0.6647 NPC476989
Remote Similarity 0.6647 NPC286551
Remote Similarity 0.6646 NPC469666
Remote Similarity 0.6631 NPC294951
Remote Similarity 0.6628 NPC473491
Remote Similarity 0.6628 NPC7817
Remote Similarity 0.6628 NPC475168
Remote Similarity 0.6627 NPC315266
Remote Similarity 0.6626 NPC246913
Remote Similarity 0.6612 NPC317362
Remote Similarity 0.6612 NPC279871
Remote Similarity 0.6612 NPC318930
Remote Similarity 0.6576 NPC50016
Remote Similarity 0.6571 NPC469903
Remote Similarity 0.6562 NPC47667
Remote Similarity 0.6562 NPC4974
Remote Similarity 0.6556 NPC61004
Remote Similarity 0.6554 NPC1390
Remote Similarity 0.6554 NPC62104
Remote Similarity 0.6554 NPC104345
Remote Similarity 0.6545 NPC141050
Remote Similarity 0.6541 NPC473001
Remote Similarity 0.6529 NPC477217
Remote Similarity 0.6529 NPC201244
Remote Similarity 0.6524 NPC476321
Remote Similarity 0.6522 NPC477462
Remote Similarity 0.6522 NPC471165
Remote Similarity 0.6519 NPC328649
Remote Similarity 0.6517 NPC473003
Remote Similarity 0.6516 NPC315276
Remote Similarity 0.6516 NPC285926
Remote Similarity 0.6516 NPC14672
Remote Similarity 0.6514 NPC470902
Remote Similarity 0.6505 NPC194671
Remote Similarity 0.6505 NPC269750
Remote Similarity 0.65 NPC472923
Remote Similarity 0.65 NPC63931
Remote Similarity 0.6497 NPC324850
Remote Similarity 0.6494 NPC33742
Remote Similarity 0.6494 NPC300443
Remote Similarity 0.6491 NPC81026
Remote Similarity 0.6488 NPC268841
Remote Similarity 0.6488 NPC46098
Remote Similarity 0.6488 NPC307357
Remote Similarity 0.6484 NPC469904
Remote Similarity 0.6481 NPC199738
Remote Similarity 0.6481 NPC210950
Remote Similarity 0.648 NPC73655
Remote Similarity 0.6467 NPC43755
Remote Similarity 0.6464 NPC254700
Remote Similarity 0.6461 NPC244336
Remote Similarity 0.6458 NPC473305
Remote Similarity 0.6458 NPC163961
Remote Similarity 0.6457 NPC262166
Remote Similarity 0.6457 NPC202198
Remote Similarity 0.6456 NPC477061
Remote Similarity 0.6456 NPC45777
Remote Similarity 0.6448 NPC46009
Remote Similarity 0.6444 NPC289776
Remote Similarity 0.6444 NPC191863
Remote Similarity 0.6444 NPC133470
Remote Similarity 0.6438 NPC175726
Remote Similarity 0.6438 NPC474082
Remote Similarity 0.6433 NPC266741
Remote Similarity 0.6433 NPC310467
Remote Similarity 0.6432 NPC158277
Remote Similarity 0.6429 NPC141957
Remote Similarity 0.6429 NPC35850
Remote Similarity 0.6429 NPC276949
Remote Similarity 0.6425 NPC469902
Remote Similarity 0.6425 NPC473407
Remote Similarity 0.6425 NPC473378
Remote Similarity 0.642 NPC39431
Remote Similarity 0.6413 NPC89831
Remote Similarity 0.6412 NPC77905
Remote Similarity 0.6409 NPC5719
Remote Similarity 0.6409 NPC223207
Remote Similarity 0.6409 NPC217804
Remote Similarity 0.6409 NPC210377
Remote Similarity 0.6409 NPC22883
Remote Similarity 0.6378 NPC248670
Remote Similarity 0.6374 NPC471771
Remote Similarity 0.6374 NPC290755
Remote Similarity 0.6374 NPC15068
Remote Similarity 0.6374 NPC304074
Remote Similarity 0.6373 NPC240130
Remote Similarity 0.6373 NPC61332
Remote Similarity 0.6369 NPC287757
Remote Similarity 0.6369 NPC169328

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  771.36
ALogP  -1.7799
MLogP  4.76
XLogP  10.926
HDA  10
HBD  1
Rotatable Bonds  18
TPSA  105.99
RO5 Violation  2