Drug Information

Drug ID:  NPD6368
Drug Name:  
Molecular Formula:  C25H34N6O3S
Canonical SMILES:  CN[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=Nc1snnc1c1ccccc1)O)C1CCCCC1)O)C
Standard InCHI:  InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
Standard InCHIKey:  WZRFLSDVFPIXOV-LRQRDZAKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6368

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 0.7527 NPC91179
Intermediate Similarity 0.7287 NPC17059
Intermediate Similarity 0.7249 NPC213629
Intermediate Similarity 0.7143 NPC94752
Intermediate Similarity 0.7128 NPC228835
Intermediate Similarity 0.71 NPC54420
Intermediate Similarity 0.7073 NPC200589
Intermediate Similarity 0.7045 NPC473002
Intermediate Similarity 0.7041 NPC171317
Intermediate Similarity 0.703 NPC162860
Intermediate Similarity 0.7006 NPC469903
Intermediate Similarity 0.7 NPC473376
Remote Similarity 0.6946 NPC478158
Remote Similarity 0.6927 NPC110602
Remote Similarity 0.6927 NPC75726
Remote Similarity 0.6927 NPC31385
Remote Similarity 0.6919 NPC293917
Remote Similarity 0.6915 NPC11126
Remote Similarity 0.6882 NPC161861
Remote Similarity 0.6869 NPC473640
Remote Similarity 0.6851 NPC473003
Remote Similarity 0.6851 NPC469902
Remote Similarity 0.685 NPC475506
Remote Similarity 0.6845 NPC75634
Remote Similarity 0.6834 NPC100321
Remote Similarity 0.6832 NPC200964
Remote Similarity 0.6821 NPC117244
Remote Similarity 0.6821 NPC473763
Remote Similarity 0.6816 NPC155143
Remote Similarity 0.6813 NPC68650
Remote Similarity 0.679 NPC71684
Remote Similarity 0.6779 NPC478157
Remote Similarity 0.6762 NPC477714
Remote Similarity 0.6737 NPC219336
Remote Similarity 0.6735 NPC243716
Remote Similarity 0.6731 NPC54744
Remote Similarity 0.6726 NPC255447
Remote Similarity 0.6718 NPC321708
Remote Similarity 0.6717 NPC294693
Remote Similarity 0.6706 NPC141050
Remote Similarity 0.6699 NPC107077
Remote Similarity 0.6699 NPC223791
Remote Similarity 0.6684 NPC183662
Remote Similarity 0.6684 NPC15573
Remote Similarity 0.6684 NPC165495
Remote Similarity 0.6684 NPC217372
Remote Similarity 0.6667 NPC469938
Remote Similarity 0.6649 NPC307396
Remote Similarity 0.6649 NPC96016
Remote Similarity 0.6635 NPC477715
Remote Similarity 0.6635 NPC320968
Remote Similarity 0.6632 NPC470205
Remote Similarity 0.6631 NPC469904
Remote Similarity 0.6629 NPC254798
Remote Similarity 0.6615 NPC478077
Remote Similarity 0.6607 NPC473322
Remote Similarity 0.6607 NPC111428
Remote Similarity 0.659 NPC89489
Remote Similarity 0.6584 NPC315276
Remote Similarity 0.6584 NPC14672
Remote Similarity 0.6584 NPC285926
Remote Similarity 0.6576 NPC469901
Remote Similarity 0.6559 NPC189116
Remote Similarity 0.6557 NPC79386
Remote Similarity 0.6554 NPC262077
Remote Similarity 0.6543 NPC470545
Remote Similarity 0.6529 NPC130309
Remote Similarity 0.6528 NPC469896
Remote Similarity 0.6526 NPC281049
Remote Similarity 0.651 NPC64436
Remote Similarity 0.6509 NPC470732
Remote Similarity 0.6509 NPC470731
Remote Similarity 0.6506 NPC6975
Remote Similarity 0.6503 NPC470546
Remote Similarity 0.6497 NPC315266
Remote Similarity 0.6494 NPC132636
Remote Similarity 0.6484 NPC56109
Remote Similarity 0.6484 NPC191382
Remote Similarity 0.6482 NPC276430
Remote Similarity 0.6481 NPC155444
Remote Similarity 0.6481 NPC470544
Remote Similarity 0.648 NPC99939
Remote Similarity 0.648 NPC308931
Remote Similarity 0.6477 NPC248041
Remote Similarity 0.6477 NPC77905
Remote Similarity 0.6477 NPC126709
Remote Similarity 0.6471 NPC300315
Remote Similarity 0.6465 NPC175474
Remote Similarity 0.6458 NPC267885
Remote Similarity 0.6455 NPC477176
Remote Similarity 0.6455 NPC326363
Remote Similarity 0.6455 NPC470729
Remote Similarity 0.6455 NPC477175
Remote Similarity 0.6455 NPC470730
Remote Similarity 0.6445 NPC153980
Remote Similarity 0.6445 NPC6865
Remote Similarity 0.6432 NPC469898
Remote Similarity 0.6425 NPC475859
Remote Similarity 0.6425 NPC14113
Remote Similarity 0.6425 NPC311658
Remote Similarity 0.6425 NPC84827
Remote Similarity 0.6425 NPC474877
Remote Similarity 0.6425 NPC473001
Remote Similarity 0.6425 NPC145885
Remote Similarity 0.6425 NPC477177
Remote Similarity 0.6425 NPC475969
Remote Similarity 0.6406 NPC110500
Remote Similarity 0.6406 NPC203468
Remote Similarity 0.6406 NPC149155
Remote Similarity 0.6402 NPC160105
Remote Similarity 0.6398 NPC72956
Remote Similarity 0.6396 NPC165743
Remote Similarity 0.6396 NPC133003
Remote Similarity 0.6394 NPC471191
Remote Similarity 0.6392 NPC283219
Remote Similarity 0.6389 NPC272174
Remote Similarity 0.6389 NPC470440
Remote Similarity 0.6386 NPC202521
Remote Similarity 0.6384 NPC478028
Remote Similarity 0.6383 NPC271797
Remote Similarity 0.6383 NPC21174
Remote Similarity 0.6376 NPC476817
Remote Similarity 0.6372 NPC303658
Remote Similarity 0.6368 NPC471194
Remote Similarity 0.6368 NPC471193
Remote Similarity 0.6368 NPC63279
Remote Similarity 0.6364 NPC476491
Remote Similarity 0.6364 NPC235684
Remote Similarity 0.6359 NPC474896
Remote Similarity 0.6359 NPC300183
Remote Similarity 0.6359 NPC15840
Remote Similarity 0.6358 NPC287401
Remote Similarity 0.635 NPC324091
Remote Similarity 0.6348 NPC476978
Remote Similarity 0.6347 NPC19170
Remote Similarity 0.6345 NPC472294
Remote Similarity 0.6344 NPC104345
Remote Similarity 0.6344 NPC299594
Remote Similarity 0.634 NPC59269
Remote Similarity 0.6339 NPC202198
Remote Similarity 0.6339 NPC325976
Remote Similarity 0.6339 NPC297642
Remote Similarity 0.6331 NPC101719
Remote Similarity 0.633 NPC31097
Remote Similarity 0.633 NPC312942
Remote Similarity 0.633 NPC327095
Remote Similarity 0.6327 NPC478029
Remote Similarity 0.6327 NPC113626
Remote Similarity 0.6325 NPC476990
Remote Similarity 0.6318 NPC24370
Remote Similarity 0.6318 NPC319232
Remote Similarity 0.6316 NPC474561
Remote Similarity 0.6316 NPC49954
Remote Similarity 0.6313 NPC209509
Remote Similarity 0.6313 NPC15102
Remote Similarity 0.631 NPC175726
Remote Similarity 0.631 NPC474082
Remote Similarity 0.6308 NPC248462
Remote Similarity 0.6308 NPC213468
Remote Similarity 0.6306 NPC69843
Remote Similarity 0.6302 NPC6982
Remote Similarity 0.6301 NPC40455
Remote Similarity 0.6298 NPC317701
Remote Similarity 0.6296 NPC473310
Remote Similarity 0.6294 NPC143533
Remote Similarity 0.629 NPC324850
Remote Similarity 0.629 NPC285469
Remote Similarity 0.6287 NPC165538
Remote Similarity 0.6279 NPC471192
Remote Similarity 0.6277 NPC241794
Remote Similarity 0.6272 NPC222466
Remote Similarity 0.6269 NPC314603
Remote Similarity 0.6264 NPC283783
Remote Similarity 0.6261 NPC297862
Remote Similarity 0.6258 NPC33742
Remote Similarity 0.6257 NPC52748
Remote Similarity 0.6256 NPC71238
Remote Similarity 0.625 NPC476874
Remote Similarity 0.625 NPC471943
Remote Similarity 0.625 NPC122590
Remote Similarity 0.625 NPC252878
Remote Similarity 0.6244 NPC214142
Remote Similarity 0.6244 NPC227582
Remote Similarity 0.6243 NPC194881
Remote Similarity 0.6243 NPC16188
Remote Similarity 0.6243 NPC191863
Remote Similarity 0.6243 NPC289776
Remote Similarity 0.6243 NPC133470
Remote Similarity 0.6237 NPC207726
Remote Similarity 0.6237 NPC477462
Remote Similarity 0.6232 NPC249150
Remote Similarity 0.6232 NPC195461
Remote Similarity 0.6232 NPC313985
Remote Similarity 0.6232 NPC49196
Remote Similarity 0.6232 NPC79129
Remote Similarity 0.6232 NPC81654
Remote Similarity 0.6231 NPC49051
Remote Similarity 0.623 NPC7817
Remote Similarity 0.623 NPC475168
Remote Similarity 0.6229 NPC248283

Drug Structure

External Identifiers

TTD   DIB018031
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46940575
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  498.24
ALogP  -2.1688
MLogP  3.11
XLogP  5.172
HDA  9
HBD  3
Rotatable Bonds  13
TPSA  151.54
RO5 Violation  1