Drug Information

Drug ID:  NPD8116
Drug Name:  Grazoprevir Hydrate
Molecular Formula:  C38H50N6O9S.H2O
Canonical SMILES:  C=C[C@@H]1C[C@]1(N=C([C@@H]1C[C@@H]2CN1C(=O)[C@@H](N=C(O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C)O)C(=NS(=O)(=O)C1CC1)O.O
Standard InCHI:  InChI=1S/C38H50N6O9S.H2O/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47);1H2/t21-,22-,24-,29+,30-,31-,38-;/m1./s1
Standard InCHIKey:  RXSARIJMSJWJLZ-CIAYNJNFSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8116

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 0.7117 NPC110741
Intermediate Similarity 0.71 NPC471736
Intermediate Similarity 0.7078 NPC118776
Intermediate Similarity 0.7039 NPC308392
Intermediate Similarity 0.7 NPC470586
Intermediate Similarity 0.7 NPC128115
Remote Similarity 0.6984 NPC472434
Remote Similarity 0.6965 NPC472435
Remote Similarity 0.696 NPC477590
Remote Similarity 0.696 NPC477585
Remote Similarity 0.696 NPC477588
Remote Similarity 0.696 NPC477586
Remote Similarity 0.6958 NPC315804
Remote Similarity 0.6958 NPC313804
Remote Similarity 0.695 NPC472436
Remote Similarity 0.6948 NPC184680
Remote Similarity 0.6936 NPC469589
Remote Similarity 0.692 NPC474183
Remote Similarity 0.692 NPC470785
Remote Similarity 0.6917 NPC303658
Remote Similarity 0.688 NPC477589
Remote Similarity 0.688 NPC477587
Remote Similarity 0.688 NPC472111
Remote Similarity 0.6865 NPC99891
Remote Similarity 0.6853 NPC470784
Remote Similarity 0.6851 NPC316403
Remote Similarity 0.6838 NPC124300
Remote Similarity 0.6824 NPC310618
Remote Similarity 0.6822 NPC287208
Remote Similarity 0.6811 NPC291609
Remote Similarity 0.6783 NPC316110
Remote Similarity 0.6783 NPC315893
Remote Similarity 0.6783 NPC133609
Remote Similarity 0.6783 NPC313587
Remote Similarity 0.6778 NPC472098
Remote Similarity 0.6763 NPC148183
Remote Similarity 0.6763 NPC152768
Remote Similarity 0.675 NPC469592
Remote Similarity 0.675 NPC471080
Remote Similarity 0.6743 NPC1527
Remote Similarity 0.6736 NPC305984
Remote Similarity 0.6734 NPC194740
Remote Similarity 0.6723 NPC174672
Remote Similarity 0.6711 NPC320394
Remote Similarity 0.6708 NPC469594
Remote Similarity 0.6708 NPC264176
Remote Similarity 0.6694 NPC186351
Remote Similarity 0.6693 NPC475816
Remote Similarity 0.6692 NPC189079
Remote Similarity 0.6681 NPC267928
Remote Similarity 0.6681 NPC295898
Remote Similarity 0.6667 NPC475841
Remote Similarity 0.6667 NPC478141
Remote Similarity 0.6667 NPC285635
Remote Similarity 0.6667 NPC474145
Remote Similarity 0.6653 NPC24370
Remote Similarity 0.6653 NPC174758
Remote Similarity 0.6653 NPC319232
Remote Similarity 0.664 NPC95240
Remote Similarity 0.6627 NPC304307
Remote Similarity 0.6627 NPC141053
Remote Similarity 0.6627 NPC118559
Remote Similarity 0.6627 NPC34580
Remote Similarity 0.6627 NPC124920
Remote Similarity 0.6627 NPC244536
Remote Similarity 0.6625 NPC219664
Remote Similarity 0.6623 NPC279401
Remote Similarity 0.6623 NPC79293
Remote Similarity 0.6622 NPC219963
Remote Similarity 0.6615 NPC316224
Remote Similarity 0.6612 NPC151781
Remote Similarity 0.6612 NPC316181
Remote Similarity 0.6612 NPC74562
Remote Similarity 0.6611 NPC82548
Remote Similarity 0.6604 NPC227824
Remote Similarity 0.66 NPC100547
Remote Similarity 0.66 NPC311906
Remote Similarity 0.6587 NPC475720
Remote Similarity 0.6587 NPC474192
Remote Similarity 0.6587 NPC321592
Remote Similarity 0.6587 NPC54803
Remote Similarity 0.6585 NPC472099
Remote Similarity 0.6574 NPC322135
Remote Similarity 0.6574 NPC223409
Remote Similarity 0.657 NPC203168
Remote Similarity 0.6561 NPC473105
Remote Similarity 0.6561 NPC323198
Remote Similarity 0.6561 NPC323752
Remote Similarity 0.656 NPC261251
Remote Similarity 0.6559 NPC60621
Remote Similarity 0.6553 NPC18487
Remote Similarity 0.6553 NPC313421
Remote Similarity 0.6552 NPC226202
Remote Similarity 0.6549 NPC266551
Remote Similarity 0.6549 NPC161887
Remote Similarity 0.6548 NPC14288
Remote Similarity 0.6546 NPC21638
Remote Similarity 0.6543 NPC476287
Remote Similarity 0.6542 NPC475910
Remote Similarity 0.6542 NPC475024
Remote Similarity 0.6532 NPC258773
Remote Similarity 0.6525 NPC19872
Remote Similarity 0.6525 NPC315957
Remote Similarity 0.6523 NPC131486
Remote Similarity 0.652 NPC214142
Remote Similarity 0.6504 NPC473041
Remote Similarity 0.6504 NPC197141
Remote Similarity 0.6504 NPC96321
Remote Similarity 0.6502 NPC26679
Remote Similarity 0.6496 NPC284888
Remote Similarity 0.6494 NPC110151
Remote Similarity 0.6494 NPC478013
Remote Similarity 0.6492 NPC310118
Remote Similarity 0.649 NPC274982
Remote Similarity 0.649 NPC288349
Remote Similarity 0.6489 NPC283152
Remote Similarity 0.6486 NPC75179
Remote Similarity 0.6471 NPC245055
Remote Similarity 0.6471 NPC311357
Remote Similarity 0.6471 NPC33064
Remote Similarity 0.6468 NPC314954
Remote Similarity 0.6463 NPC20249
Remote Similarity 0.6459 NPC82472
Remote Similarity 0.6445 NPC272549
Remote Similarity 0.6444 NPC223427
Remote Similarity 0.6439 NPC260909
Remote Similarity 0.6437 NPC314270
Remote Similarity 0.6435 NPC314573
Remote Similarity 0.6432 NPC53344
Remote Similarity 0.6431 NPC220852
Remote Similarity 0.6426 NPC26543
Remote Similarity 0.6425 NPC254700
Remote Similarity 0.6423 NPC316756
Remote Similarity 0.6423 NPC8022
Remote Similarity 0.6423 NPC470799
Remote Similarity 0.642 NPC471304
Remote Similarity 0.6417 NPC214827
Remote Similarity 0.6417 NPC314930
Remote Similarity 0.6417 NPC260434
Remote Similarity 0.6416 NPC211997
Remote Similarity 0.6415 NPC244543
Remote Similarity 0.6407 NPC66083
Remote Similarity 0.6393 NPC146418
Remote Similarity 0.6392 NPC469554
Remote Similarity 0.6392 NPC477516
Remote Similarity 0.6391 NPC42591
Remote Similarity 0.6387 NPC329747
Remote Similarity 0.6384 NPC314056
Remote Similarity 0.6379 NPC185782
Remote Similarity 0.6377 NPC314176
Remote Similarity 0.6375 NPC476138
Remote Similarity 0.6375 NPC200836
Remote Similarity 0.6375 NPC245816
Remote Similarity 0.6375 NPC473460
Remote Similarity 0.6372 NPC134586
Remote Similarity 0.6367 NPC329631
Remote Similarity 0.6364 NPC165964
Remote Similarity 0.636 NPC232727
Remote Similarity 0.6357 NPC285343
Remote Similarity 0.6354 NPC195788
Remote Similarity 0.6354 NPC237901
Remote Similarity 0.6349 NPC165349
Remote Similarity 0.6349 NPC47059
Remote Similarity 0.6349 NPC329708
Remote Similarity 0.6349 NPC264166
Remote Similarity 0.6349 NPC274291
Remote Similarity 0.6349 NPC118832
Remote Similarity 0.6349 NPC97746
Remote Similarity 0.6348 NPC62069
Remote Similarity 0.6348 NPC315411
Remote Similarity 0.6345 NPC193267
Remote Similarity 0.6345 NPC213530
Remote Similarity 0.6345 NPC17565
Remote Similarity 0.6341 NPC478012
Remote Similarity 0.6341 NPC478011
Remote Similarity 0.634 NPC473800
Remote Similarity 0.6337 NPC470931
Remote Similarity 0.6335 NPC79911
Remote Similarity 0.6335 NPC177404
Remote Similarity 0.6322 NPC472287
Remote Similarity 0.6322 NPC472286
Remote Similarity 0.6318 NPC249040
Remote Similarity 0.6318 NPC176538
Remote Similarity 0.6318 NPC329793
Remote Similarity 0.6316 NPC16066
Remote Similarity 0.6314 NPC326363
Remote Similarity 0.6312 NPC58209
Remote Similarity 0.6311 NPC14651
Remote Similarity 0.6311 NPC121658
Remote Similarity 0.631 NPC205372
Remote Similarity 0.631 NPC65277
Remote Similarity 0.6307 NPC476098
Remote Similarity 0.6307 NPC475774
Remote Similarity 0.6307 NPC317572
Remote Similarity 0.6307 NPC53144
Remote Similarity 0.6305 NPC131885
Remote Similarity 0.6303 NPC315061
Remote Similarity 0.6303 NPC239954
Remote Similarity 0.6303 NPC477527
Remote Similarity 0.63 NPC315467

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  766.34
ALogP  -1.5921
MLogP  3.88
XLogP  5.153
HDA  13
HBD  3
Rotatable Bonds  15
TPSA  214.07
RO5 Violation  2