Drug Information

Drug ID:  NPD8289
Drug Name:  palinavir
Molecular Formula:  C41H52N6O5
Canonical SMILES:  O[C@@H]([C@@H](N=C([C@H](C(C)C)NC(=O)c1ccc2c(n1)cccc2)O)Cc1ccccc1)CN1CC[C@H](C[C@H]1C(=NC(C)(C)C)O)OCc1ccncc1
Standard InCHI:  InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
Standard InCHIKey:  RXBWRFDZXRAEJT-SZNOJMITSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8289

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 0.7844 NPC317752
Intermediate Similarity 0.7798 NPC318299
Intermediate Similarity 0.7783 NPC281049
Intermediate Similarity 0.7767 NPC317373
Intermediate Similarity 0.7727 NPC477979
Intermediate Similarity 0.7721 NPC327592
Intermediate Similarity 0.771 NPC328318
Intermediate Similarity 0.771 NPC328596
Intermediate Similarity 0.7686 NPC477516
Intermediate Similarity 0.7647 NPC316110
Intermediate Similarity 0.7647 NPC315893
Intermediate Similarity 0.7647 NPC478157
Intermediate Similarity 0.7647 NPC313587
Intermediate Similarity 0.7621 NPC319232
Intermediate Similarity 0.7621 NPC24370
Intermediate Similarity 0.7617 NPC75179
Intermediate Similarity 0.7548 NPC94752
Intermediate Similarity 0.7545 NPC123839
Intermediate Similarity 0.7522 NPC326363
Intermediate Similarity 0.7511 NPC477549
Intermediate Similarity 0.75 NPC150048
Intermediate Similarity 0.75 NPC162860
Intermediate Similarity 0.75 NPC478158
Intermediate Similarity 0.75 NPC203754
Intermediate Similarity 0.75 NPC472285
Intermediate Similarity 0.7477 NPC118940
Intermediate Similarity 0.7477 NPC75634
Intermediate Similarity 0.7468 NPC325976
Intermediate Similarity 0.7455 NPC266249
Intermediate Similarity 0.7435 NPC476491
Intermediate Similarity 0.7435 NPC186351
Intermediate Similarity 0.7425 NPC323752
Intermediate Similarity 0.7422 NPC312645
Intermediate Similarity 0.7414 NPC475969
Intermediate Similarity 0.7414 NPC475859
Intermediate Similarity 0.7409 NPC54420
Intermediate Similarity 0.7406 NPC117244
Intermediate Similarity 0.7406 NPC473763
Intermediate Similarity 0.7395 NPC316224
Intermediate Similarity 0.7385 NPC155143
Intermediate Similarity 0.738 NPC476817
Intermediate Similarity 0.738 NPC64216
Intermediate Similarity 0.7378 NPC471192
Intermediate Similarity 0.7371 NPC477175
Intermediate Similarity 0.7371 NPC470730
Intermediate Similarity 0.7364 NPC472064
Intermediate Similarity 0.7361 NPC34837
Intermediate Similarity 0.7357 NPC313804
Intermediate Similarity 0.7357 NPC315804
Intermediate Similarity 0.7339 NPC475506
Intermediate Similarity 0.7339 NPC300183
Intermediate Similarity 0.7336 NPC312942
Intermediate Similarity 0.7336 NPC478141
Intermediate Similarity 0.7336 NPC31097
Intermediate Similarity 0.7336 NPC327095
Intermediate Similarity 0.7333 NPC237740
Intermediate Similarity 0.7328 NPC297862
Intermediate Similarity 0.7327 NPC123395
Intermediate Similarity 0.7321 NPC471193
Intermediate Similarity 0.7321 NPC6865
Intermediate Similarity 0.7321 NPC471194
Intermediate Similarity 0.7321 NPC153980
Intermediate Similarity 0.7313 NPC477714
Intermediate Similarity 0.7308 NPC165743
Intermediate Similarity 0.7306 NPC476874
Intermediate Similarity 0.7304 NPC40455
Intermediate Similarity 0.7301 NPC36405
Intermediate Similarity 0.7293 NPC474896
Intermediate Similarity 0.7289 NPC89508
Intermediate Similarity 0.7286 NPC207851
Intermediate Similarity 0.7285 NPC472065
Intermediate Similarity 0.7281 NPC474916
Intermediate Similarity 0.7277 NPC72956
Intermediate Similarity 0.7269 NPC245916
Intermediate Similarity 0.7265 NPC472070
Intermediate Similarity 0.726 NPC471944
Intermediate Similarity 0.7253 NPC191382
Intermediate Similarity 0.7253 NPC56109
Intermediate Similarity 0.7253 NPC33949
Intermediate Similarity 0.7249 NPC272174
Intermediate Similarity 0.7248 NPC100321
Intermediate Similarity 0.7229 NPC229893
Intermediate Similarity 0.7227 NPC472063
Intermediate Similarity 0.7227 NPC57398
Intermediate Similarity 0.7227 NPC472062
Intermediate Similarity 0.7227 NPC472069
Intermediate Similarity 0.7211 NPC315467
Intermediate Similarity 0.7204 NPC228835
Intermediate Similarity 0.7203 NPC70155
Intermediate Similarity 0.7202 NPC473640
Intermediate Similarity 0.7202 NPC239954
Intermediate Similarity 0.7198 NPC19170
Intermediate Similarity 0.7198 NPC469938
Intermediate Similarity 0.7195 NPC317701
Intermediate Similarity 0.7193 NPC27041
Intermediate Similarity 0.7193 NPC477715
Intermediate Similarity 0.7191 NPC474877
Intermediate Similarity 0.7188 NPC223791
Intermediate Similarity 0.7188 NPC107077
Intermediate Similarity 0.7186 NPC216612
Intermediate Similarity 0.7185 NPC28945
Intermediate Similarity 0.7183 NPC478010
Intermediate Similarity 0.7183 NPC478009
Intermediate Similarity 0.7181 NPC274842
Intermediate Similarity 0.7177 NPC478006
Intermediate Similarity 0.7176 NPC198673
Intermediate Similarity 0.7174 NPC323969
Intermediate Similarity 0.7173 NPC327769
Intermediate Similarity 0.7163 NPC138370
Intermediate Similarity 0.7162 NPC118832
Intermediate Similarity 0.7162 NPC264166
Intermediate Similarity 0.7162 NPC329708
Intermediate Similarity 0.7162 NPC165349
Intermediate Similarity 0.7162 NPC274291
Intermediate Similarity 0.7162 NPC47059
Intermediate Similarity 0.7161 NPC89987
Intermediate Similarity 0.7154 NPC314882
Intermediate Similarity 0.715 NPC213629
Intermediate Similarity 0.7149 NPC322064
Intermediate Similarity 0.7149 NPC477176
Intermediate Similarity 0.7149 NPC470729
Intermediate Similarity 0.7149 NPC193761
Intermediate Similarity 0.7137 NPC476492
Intermediate Similarity 0.7137 NPC306644
Intermediate Similarity 0.7137 NPC54744
Intermediate Similarity 0.7137 NPC236424
Intermediate Similarity 0.7131 NPC63279
Intermediate Similarity 0.713 NPC216550
Intermediate Similarity 0.7129 NPC157583
Intermediate Similarity 0.7124 NPC82370
Intermediate Similarity 0.7124 NPC320968
Intermediate Similarity 0.7123 NPC168911
Intermediate Similarity 0.7123 NPC171317
Intermediate Similarity 0.7123 NPC265576
Intermediate Similarity 0.7119 NPC477177
Intermediate Similarity 0.7118 NPC469727
Intermediate Similarity 0.7117 NPC165599
Intermediate Similarity 0.7117 NPC98715
Intermediate Similarity 0.7113 NPC15801
Intermediate Similarity 0.7112 NPC155444
Intermediate Similarity 0.7101 NPC170751
Intermediate Similarity 0.7101 NPC297642
Intermediate Similarity 0.7101 NPC182222
Intermediate Similarity 0.71 NPC472099
Intermediate Similarity 0.7098 NPC225821
Intermediate Similarity 0.7098 NPC244741
Intermediate Similarity 0.7098 NPC46225
Intermediate Similarity 0.7091 NPC313421
Intermediate Similarity 0.7091 NPC103361
Intermediate Similarity 0.7091 NPC81535
Intermediate Similarity 0.7091 NPC284338
Intermediate Similarity 0.7089 NPC196718
Intermediate Similarity 0.7089 NPC102593
Intermediate Similarity 0.7087 NPC473310
Intermediate Similarity 0.7083 NPC101350
Intermediate Similarity 0.7076 NPC95240
Intermediate Similarity 0.7074 NPC470731
Intermediate Similarity 0.7073 NPC14812
Intermediate Similarity 0.7071 NPC57453
Intermediate Similarity 0.7069 NPC2395
Intermediate Similarity 0.7067 NPC258062
Intermediate Similarity 0.7067 NPC127677
Intermediate Similarity 0.7064 NPC475258
Intermediate Similarity 0.7063 NPC152620
Intermediate Similarity 0.7061 NPC234078
Intermediate Similarity 0.7061 NPC221100
Intermediate Similarity 0.7059 NPC141053
Intermediate Similarity 0.7054 NPC313345
Intermediate Similarity 0.7054 NPC313796
Intermediate Similarity 0.7054 NPC314855
Intermediate Similarity 0.7054 NPC315638
Intermediate Similarity 0.7051 NPC235885
Intermediate Similarity 0.7045 NPC212213
Intermediate Similarity 0.7042 NPC235685
Intermediate Similarity 0.7042 NPC285343
Intermediate Similarity 0.7042 NPC184225
Intermediate Similarity 0.7039 NPC41717
Intermediate Similarity 0.7037 NPC142385
Intermediate Similarity 0.7034 NPC314954
Intermediate Similarity 0.7034 NPC100547
Intermediate Similarity 0.7034 NPC194740
Intermediate Similarity 0.7028 NPC53534
Intermediate Similarity 0.7024 NPC469813
Intermediate Similarity 0.7024 NPC476446
Intermediate Similarity 0.7024 NPC78375
Intermediate Similarity 0.7022 NPC315545
Intermediate Similarity 0.7022 NPC314297
Intermediate Similarity 0.7021 NPC473506
Intermediate Similarity 0.702 NPC161801
Intermediate Similarity 0.7018 NPC244856
Intermediate Similarity 0.7018 NPC151976
Intermediate Similarity 0.7018 NPC267343
Intermediate Similarity 0.7018 NPC87856
Intermediate Similarity 0.7017 NPC321592
Intermediate Similarity 0.7017 NPC30456
Intermediate Similarity 0.7017 NPC54803
Intermediate Similarity 0.7014 NPC293917
Intermediate Similarity 0.7014 NPC11126
Intermediate Similarity 0.7013 NPC174788
Intermediate Similarity 0.7012 NPC470784

Drug Structure

External Identifiers

TTD   DIB002278
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  708.40
ALogP  -0.849
MLogP  4.76
XLogP  8.17
HDA  11
HBD  4
Rotatable Bonds  24
TPSA  152.76
RO5 Violation  3