Drug Information

Drug ID:  NPD8034
Drug Name:  Bevirimat Dimeglumine
Molecular Formula:  C36H56O6.2C7H17NO5
Canonical SMILES:  O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Standard InCHI:  InChI=1S/C36H56O6.2C7H17NO5/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41);2*4-13H,2-3H2,1H3/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-;2*4-,5+,6+,7+/m000/s1
Standard InCHIKey:  TXIOIJSYWOLKNU-FLQODOFBSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8034

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
High Similarity 1.0 NPC160506
High Similarity 0.9647 NPC4309
High Similarity 0.9318 NPC471901
High Similarity 0.9302 NPC33768
High Similarity 0.9294 NPC98270
High Similarity 0.9213 NPC287118
High Similarity 0.9213 NPC473690
High Similarity 0.9213 NPC471902
High Similarity 0.9195 NPC474719
High Similarity 0.9186 NPC12774
High Similarity 0.9186 NPC2783
High Similarity 0.9176 NPC475509
High Similarity 0.9111 NPC303863
High Similarity 0.9101 NPC475416
High Similarity 0.908 NPC264005
High Similarity 0.908 NPC269360
High Similarity 0.907 NPC264317
High Similarity 0.907 NPC294438
High Similarity 0.9059 NPC471037
High Similarity 0.8977 NPC16377
High Similarity 0.8876 NPC57954
High Similarity 0.8876 NPC271974
High Similarity 0.8876 NPC220498
High Similarity 0.8876 NPC213832
High Similarity 0.8876 NPC247312
High Similarity 0.8837 NPC5280
High Similarity 0.8791 NPC224060
High Similarity 0.8791 NPC291373
High Similarity 0.8791 NPC244356
High Similarity 0.8791 NPC475061
High Similarity 0.8778 NPC169933
High Similarity 0.8778 NPC471896
High Similarity 0.8764 NPC471900
High Similarity 0.875 NPC168231
High Similarity 0.8736 NPC474482
High Similarity 0.8736 NPC475745
High Similarity 0.8706 NPC261616
High Similarity 0.8706 NPC304194
High Similarity 0.8696 NPC277399
High Similarity 0.8696 NPC159410
High Similarity 0.8667 NPC474889
High Similarity 0.8621 NPC472743
High Similarity 0.8621 NPC475726
High Similarity 0.8602 NPC184848
High Similarity 0.8602 NPC69548
High Similarity 0.8602 NPC98639
High Similarity 0.8602 NPC279974
High Similarity 0.8602 NPC205173
High Similarity 0.8588 NPC305835
High Similarity 0.8587 NPC294263
High Similarity 0.8571 NPC113989
High Similarity 0.8571 NPC175628
High Similarity 0.8571 NPC120840
High Similarity 0.8571 NPC148414
High Similarity 0.8571 NPC111585
High Similarity 0.8539 NPC472738
High Similarity 0.8523 NPC74595
High Similarity 0.8523 NPC264665
High Similarity 0.8511 NPC29410
High Similarity 0.8511 NPC327788
High Similarity 0.8511 NPC200054
High Similarity 0.8511 NPC327179
Intermediate Similarity 0.8488 NPC206735
Intermediate Similarity 0.8478 NPC60755
Intermediate Similarity 0.8478 NPC285184
Intermediate Similarity 0.8478 NPC470590
Intermediate Similarity 0.8478 NPC26888
Intermediate Similarity 0.8478 NPC77099
Intermediate Similarity 0.8462 NPC30522
Intermediate Similarity 0.8438 NPC293866
Intermediate Similarity 0.8427 NPC201655
Intermediate Similarity 0.8427 NPC292553
Intermediate Similarity 0.8421 NPC10864
Intermediate Similarity 0.8421 NPC253586
Intermediate Similarity 0.8409 NPC473742
Intermediate Similarity 0.8404 NPC210214
Intermediate Similarity 0.8387 NPC470376
Intermediate Similarity 0.8387 NPC170220
Intermediate Similarity 0.8387 NPC49776
Intermediate Similarity 0.8387 NPC470224
Intermediate Similarity 0.8387 NPC141497
Intermediate Similarity 0.8387 NPC86368
Intermediate Similarity 0.8387 NPC63118
Intermediate Similarity 0.8387 NPC470375
Intermediate Similarity 0.8387 NPC474436
Intermediate Similarity 0.8387 NPC107674
Intermediate Similarity 0.8372 NPC192744
Intermediate Similarity 0.837 NPC7260
Intermediate Similarity 0.837 NPC210037
Intermediate Similarity 0.837 NPC474728
Intermediate Similarity 0.837 NPC477872
Intermediate Similarity 0.837 NPC290614
Intermediate Similarity 0.837 NPC273621
Intermediate Similarity 0.837 NPC18872
Intermediate Similarity 0.837 NPC227467
Intermediate Similarity 0.837 NPC120968
Intermediate Similarity 0.8353 NPC68828
Intermediate Similarity 0.8353 NPC238227
Intermediate Similarity 0.8352 NPC255176
Intermediate Similarity 0.8352 NPC146937
Intermediate Similarity 0.8352 NPC472739
Intermediate Similarity 0.8333 NPC89099
Intermediate Similarity 0.8333 NPC164349
Intermediate Similarity 0.8333 NPC472028
Intermediate Similarity 0.8333 NPC28864
Intermediate Similarity 0.8333 NPC20479
Intermediate Similarity 0.8333 NPC98837
Intermediate Similarity 0.8333 NPC162459
Intermediate Similarity 0.8333 NPC477813
Intermediate Similarity 0.8333 NPC471038
Intermediate Similarity 0.8333 NPC38471
Intermediate Similarity 0.8333 NPC119036
Intermediate Similarity 0.8333 NPC471042
Intermediate Similarity 0.8333 NPC98236
Intermediate Similarity 0.8333 NPC38296
Intermediate Similarity 0.8333 NPC187545
Intermediate Similarity 0.8333 NPC472505
Intermediate Similarity 0.8333 NPC269396
Intermediate Similarity 0.8316 NPC104568
Intermediate Similarity 0.8315 NPC474233
Intermediate Similarity 0.8298 NPC296164
Intermediate Similarity 0.8298 NPC74751
Intermediate Similarity 0.8298 NPC184006
Intermediate Similarity 0.8298 NPC78580
Intermediate Similarity 0.8298 NPC47853
Intermediate Similarity 0.8298 NPC23621
Intermediate Similarity 0.8295 NPC289486
Intermediate Similarity 0.8295 NPC61107
Intermediate Similarity 0.828 NPC23434
Intermediate Similarity 0.828 NPC297265
Intermediate Similarity 0.828 NPC86266
Intermediate Similarity 0.828 NPC187722
Intermediate Similarity 0.828 NPC110657
Intermediate Similarity 0.828 NPC250753
Intermediate Similarity 0.828 NPC212301
Intermediate Similarity 0.828 NPC105189
Intermediate Similarity 0.8261 NPC474704
Intermediate Similarity 0.8261 NPC64872
Intermediate Similarity 0.8261 NPC290972
Intermediate Similarity 0.8261 NPC25906
Intermediate Similarity 0.8261 NPC475921
Intermediate Similarity 0.8256 NPC63020
Intermediate Similarity 0.8247 NPC108371
Intermediate Similarity 0.8247 NPC94906
Intermediate Similarity 0.8242 NPC134197
Intermediate Similarity 0.8242 NPC474684
Intermediate Similarity 0.8242 NPC142361
Intermediate Similarity 0.8242 NPC46912
Intermediate Similarity 0.8242 NPC4643
Intermediate Similarity 0.8242 NPC162107
Intermediate Similarity 0.8242 NPC57469
Intermediate Similarity 0.8235 NPC246445
Intermediate Similarity 0.8218 NPC88744
Intermediate Similarity 0.8211 NPC195715
Intermediate Similarity 0.8211 NPC470229
Intermediate Similarity 0.8211 NPC23241
Intermediate Similarity 0.8211 NPC473648
Intermediate Similarity 0.8211 NPC474727
Intermediate Similarity 0.8202 NPC245866
Intermediate Similarity 0.82 NPC278628
Intermediate Similarity 0.82 NPC231530
Intermediate Similarity 0.8191 NPC202728
Intermediate Similarity 0.8191 NPC118519
Intermediate Similarity 0.8191 NPC158059
Intermediate Similarity 0.8191 NPC229281
Intermediate Similarity 0.8182 NPC232625
Intermediate Similarity 0.8182 NPC470310
Intermediate Similarity 0.8182 NPC209318
Intermediate Similarity 0.8182 NPC223330
Intermediate Similarity 0.8172 NPC193750
Intermediate Similarity 0.8172 NPC291028
Intermediate Similarity 0.8172 NPC130278
Intermediate Similarity 0.8172 NPC44240
Intermediate Similarity 0.8163 NPC75941
Intermediate Similarity 0.8163 NPC252614
Intermediate Similarity 0.8163 NPC233012
Intermediate Similarity 0.8163 NPC46848
Intermediate Similarity 0.8163 NPC121218
Intermediate Similarity 0.8163 NPC54909
Intermediate Similarity 0.8163 NPC473514
Intermediate Similarity 0.8163 NPC253886
Intermediate Similarity 0.8161 NPC47808
Intermediate Similarity 0.8161 NPC201459
Intermediate Similarity 0.8152 NPC40552
Intermediate Similarity 0.8152 NPC246708
Intermediate Similarity 0.8152 NPC182797
Intermediate Similarity 0.8152 NPC52169
Intermediate Similarity 0.8152 NPC242864
Intermediate Similarity 0.8144 NPC16911
Intermediate Similarity 0.8144 NPC58942
Intermediate Similarity 0.8144 NPC78427
Intermediate Similarity 0.8144 NPC471966
Intermediate Similarity 0.8144 NPC260149
Intermediate Similarity 0.814 NPC143133
Intermediate Similarity 0.814 NPC66105
Intermediate Similarity 0.814 NPC298168
Intermediate Similarity 0.814 NPC317913
Intermediate Similarity 0.814 NPC207010
Intermediate Similarity 0.8137 NPC240125
Intermediate Similarity 0.8137 NPC51947

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  584.41
ALogP  3.4279
MLogP  4.76
XLogP  10.011
HDA  6
HBD  2
Rotatable Bonds  17
TPSA  100.9
RO5 Violation  1