Drug Information

Drug ID:  NPD6231
Drug Name:  Fostemsavir; BMS-663068
Molecular Formula:  C25H26N7O8P
Canonical SMILES:  COc1cnc(c2c1c(cn2COP(=O)(O)O)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C
Standard InCHI:  InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)
Standard InCHIKey:  SWMDAPWAQQTBOG-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6231

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 0.7169 NPC53534
Intermediate Similarity 0.7076 NPC152620
Intermediate Similarity 0.7072 NPC141053
Remote Similarity 0.6993 NPC74619
Remote Similarity 0.6914 NPC148889
Remote Similarity 0.6903 NPC101350
Remote Similarity 0.6866 NPC235685
Remote Similarity 0.6835 NPC258048
Remote Similarity 0.6811 NPC287208
Remote Similarity 0.68 NPC26543
Remote Similarity 0.6779 NPC196718
Remote Similarity 0.6774 NPC63109
Remote Similarity 0.6732 NPC242923
Remote Similarity 0.6716 NPC102593
Remote Similarity 0.6703 NPC91868
Remote Similarity 0.6703 NPC63971
Remote Similarity 0.6691 NPC329631
Remote Similarity 0.6654 NPC323969
Remote Similarity 0.6628 NPC62995
Remote Similarity 0.6619 NPC51854
Remote Similarity 0.6617 NPC260434
Remote Similarity 0.6617 NPC160666
Remote Similarity 0.6604 NPC66777
Remote Similarity 0.6604 NPC314954
Remote Similarity 0.6604 NPC216612
Remote Similarity 0.659 NPC50511
Remote Similarity 0.659 NPC179896
Remote Similarity 0.6583 NPC9729
Remote Similarity 0.6579 NPC122436
Remote Similarity 0.6567 NPC257851
Remote Similarity 0.6562 NPC472259
Remote Similarity 0.6553 NPC308906
Remote Similarity 0.6547 NPC161801
Remote Similarity 0.6544 NPC182222
Remote Similarity 0.6533 NPC30540
Remote Similarity 0.6525 NPC174672
Remote Similarity 0.6522 NPC171393
Remote Similarity 0.6522 NPC295452
Remote Similarity 0.6519 NPC116622
Remote Similarity 0.6514 NPC472436
Remote Similarity 0.6506 NPC107160
Remote Similarity 0.6481 NPC315822
Remote Similarity 0.6481 NPC471762
Remote Similarity 0.6475 NPC472434
Remote Similarity 0.6473 NPC77101
Remote Similarity 0.6471 NPC207686
Remote Similarity 0.6466 NPC472435
Remote Similarity 0.6462 NPC174758
Remote Similarity 0.6444 NPC157931
Remote Similarity 0.6444 NPC186351
Remote Similarity 0.6441 NPC472031
Remote Similarity 0.6441 NPC165964
Remote Similarity 0.6441 NPC472066
Remote Similarity 0.6441 NPC472067
Remote Similarity 0.6436 NPC285343
Remote Similarity 0.6429 NPC288987
Remote Similarity 0.6423 NPC82548
Remote Similarity 0.6423 NPC253675
Remote Similarity 0.6421 NPC194740
Remote Similarity 0.641 NPC469554
Remote Similarity 0.6403 NPC72905
Remote Similarity 0.6387 NPC220852
Remote Similarity 0.638 NPC75179
Remote Similarity 0.6377 NPC147983
Remote Similarity 0.6377 NPC177996
Remote Similarity 0.6374 NPC21461
Remote Similarity 0.6367 NPC48317
Remote Similarity 0.636 NPC116555
Remote Similarity 0.636 NPC137353
Remote Similarity 0.6354 NPC474183
Remote Similarity 0.6353 NPC305984
Remote Similarity 0.6353 NPC267928
Remote Similarity 0.6351 NPC303374
Remote Similarity 0.635 NPC328924
Remote Similarity 0.635 NPC101543
Remote Similarity 0.6343 NPC315499
Remote Similarity 0.6341 NPC150447
Remote Similarity 0.6341 NPC477549
Remote Similarity 0.6333 NPC322482
Remote Similarity 0.6333 NPC229893
Remote Similarity 0.6318 NPC184680
Remote Similarity 0.6318 NPC240384
Remote Similarity 0.6316 NPC274982
Remote Similarity 0.6312 NPC472068
Remote Similarity 0.631 NPC471615
Remote Similarity 0.6306 NPC250178
Remote Similarity 0.6306 NPC313804
Remote Similarity 0.6306 NPC315804
Remote Similarity 0.6304 NPC39370
Remote Similarity 0.6295 NPC470785
Remote Similarity 0.6292 NPC27041
Remote Similarity 0.6292 NPC267811
Remote Similarity 0.6279 NPC477633
Remote Similarity 0.6278 NPC146976
Remote Similarity 0.6272 NPC471614
Remote Similarity 0.6269 NPC317701
Remote Similarity 0.6269 NPC475774
Remote Similarity 0.6268 NPC172222
Remote Similarity 0.6264 NPC323244
Remote Similarity 0.6264 NPC478078
Remote Similarity 0.6264 NPC472098
Remote Similarity 0.6263 NPC142385
Remote Similarity 0.626 NPC243850
Remote Similarity 0.6259 NPC60621
Remote Similarity 0.6259 NPC15801
Remote Similarity 0.6255 NPC322064
Remote Similarity 0.6245 NPC208898
Remote Similarity 0.6241 NPC236668
Remote Similarity 0.6237 NPC470784
Remote Similarity 0.6235 NPC198673
Remote Similarity 0.6233 NPC314222
Remote Similarity 0.6233 NPC196449
Remote Similarity 0.6232 NPC270515
Remote Similarity 0.6232 NPC473186
Remote Similarity 0.6232 NPC49547
Remote Similarity 0.6226 NPC146418
Remote Similarity 0.6222 NPC276657
Remote Similarity 0.6222 NPC14686
Remote Similarity 0.6219 NPC178858
Remote Similarity 0.6218 NPC115595
Remote Similarity 0.6216 NPC19872
Remote Similarity 0.6211 NPC280638
Remote Similarity 0.6209 NPC180504
Remote Similarity 0.6204 NPC187145
Remote Similarity 0.6204 NPC74575
Remote Similarity 0.6203 NPC26679
Remote Similarity 0.6203 NPC264176
Remote Similarity 0.6203 NPC471603
Remote Similarity 0.6202 NPC239954
Remote Similarity 0.6202 NPC168911
Remote Similarity 0.6202 NPC314882
Remote Similarity 0.6201 NPC28945
Remote Similarity 0.6185 NPC269270
Remote Similarity 0.6184 NPC208522
Remote Similarity 0.6178 NPC81535
Remote Similarity 0.6176 NPC220851
Remote Similarity 0.6174 NPC266249
Remote Similarity 0.6172 NPC478006
Remote Similarity 0.6171 NPC12100
Remote Similarity 0.6169 NPC57398
Remote Similarity 0.6168 NPC470018
Remote Similarity 0.6157 NPC477979
Remote Similarity 0.6154 NPC121327
Remote Similarity 0.6154 NPC130570
Remote Similarity 0.6151 NPC185782
Remote Similarity 0.6148 NPC303658
Remote Similarity 0.6148 NPC316224
Remote Similarity 0.6146 NPC244543
Remote Similarity 0.6143 NPC132385
Remote Similarity 0.6142 NPC118940
Remote Similarity 0.614 NPC17305
Remote Similarity 0.6136 NPC478009
Remote Similarity 0.6136 NPC478010
Remote Similarity 0.6128 NPC123839
Remote Similarity 0.6128 NPC470020
Remote Similarity 0.6123 NPC246381
Remote Similarity 0.6107 NPC295898
Remote Similarity 0.6103 NPC478083
Remote Similarity 0.6103 NPC472099
Remote Similarity 0.6102 NPC315467
Remote Similarity 0.6101 NPC69843
Remote Similarity 0.6098 NPC238457
Remote Similarity 0.6096 NPC185197
Remote Similarity 0.6085 NPC470022
Remote Similarity 0.6084 NPC200836
Remote Similarity 0.6078 NPC99891
Remote Similarity 0.6077 NPC474916
Remote Similarity 0.6074 NPC470799
Remote Similarity 0.6074 NPC148183
Remote Similarity 0.6074 NPC36405
Remote Similarity 0.6074 NPC152768
Remote Similarity 0.6074 NPC8022
Remote Similarity 0.6071 NPC158055
Remote Similarity 0.6067 NPC477634
Remote Similarity 0.6067 NPC123976
Remote Similarity 0.6067 NPC167860
Remote Similarity 0.6066 NPC213530
Remote Similarity 0.6066 NPC193267
Remote Similarity 0.6059 NPC282247
Remote Similarity 0.6054 NPC123395
Remote Similarity 0.6054 NPC328928
Remote Similarity 0.6054 NPC103361
Remote Similarity 0.6051 NPC103687
Remote Similarity 0.6051 NPC132631
Remote Similarity 0.605 NPC470017
Remote Similarity 0.6046 NPC143977
Remote Similarity 0.6043 NPC326363
Remote Similarity 0.6037 NPC237740
Remote Similarity 0.6029 NPC131885
Remote Similarity 0.6028 NPC472061
Remote Similarity 0.6028 NPC218388
Remote Similarity 0.6023 NPC245816
Remote Similarity 0.6023 NPC53144
Remote Similarity 0.6023 NPC476138
Remote Similarity 0.6023 NPC135950
Remote Similarity 0.6016 NPC472289
Remote Similarity 0.6015 NPC212213
Remote Similarity 0.6015 NPC193238
Remote Similarity 0.6015 NPC316403
Remote Similarity 0.6014 NPC314056

Drug Structure

External Identifiers

TTD   DIB003013
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  583.16
ALogP  -1.8517
MLogP  2.45
XLogP  0.137
HDA  14
HBD  2
Rotatable Bonds  14
TPSA  191.5
RO5 Violation  1