Drug Information

Drug ID:  NPD7806
Drug Name:  Brecanavir
Molecular Formula:  C33H41N3O10S2
Canonical SMILES:  CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@@H](N=C(O[C@H]1CO[C@@H]2[C@H]1CCO2)O)Cc1ccc(cc1)OCc1csc(n1)C)O)C
Standard InCHI:  InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
Standard InCHIKey:  JORVRJNILJXMMG-OLNQLETPSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7806

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
Remote Similarity 0.6824 NPC251036
Remote Similarity 0.6762 NPC475196
Remote Similarity 0.6759 NPC161242
Remote Similarity 0.6697 NPC263485
Remote Similarity 0.6697 NPC229160
Remote Similarity 0.6697 NPC25316
Remote Similarity 0.6695 NPC145178
Remote Similarity 0.6695 NPC475350
Remote Similarity 0.6695 NPC14877
Remote Similarity 0.6682 NPC476080
Remote Similarity 0.6682 NPC475534
Remote Similarity 0.6651 NPC475330
Remote Similarity 0.6621 NPC174652
Remote Similarity 0.6605 NPC476103
Remote Similarity 0.6558 NPC24990
Remote Similarity 0.6453 NPC257511
Remote Similarity 0.6406 NPC101980
Remote Similarity 0.6406 NPC97078
Remote Similarity 0.6406 NPC470146
Remote Similarity 0.6328 NPC477806
Remote Similarity 0.6328 NPC477796
Remote Similarity 0.6328 NPC477805
Remote Similarity 0.6328 NPC477795
Remote Similarity 0.6271 NPC75498
Remote Similarity 0.6255 NPC469858
Remote Similarity 0.6245 NPC329961
Remote Similarity 0.6215 NPC203424
Remote Similarity 0.6215 NPC206372
Remote Similarity 0.6174 NPC122427
Remote Similarity 0.6165 NPC197881
Remote Similarity 0.6161 NPC245974
Remote Similarity 0.6143 NPC247298
Remote Similarity 0.6121 NPC165538
Remote Similarity 0.6111 NPC149962
Remote Similarity 0.6106 NPC189724
Remote Similarity 0.6106 NPC83289
Remote Similarity 0.6106 NPC212850
Remote Similarity 0.6095 NPC63628
Remote Similarity 0.6095 NPC178466
Remote Similarity 0.6092 NPC311357
Remote Similarity 0.6085 NPC144314
Remote Similarity 0.607 NPC96016
Remote Similarity 0.6066 NPC319751
Remote Similarity 0.6059 NPC50548
Remote Similarity 0.6059 NPC477527
Remote Similarity 0.6057 NPC288349
Remote Similarity 0.6054 NPC252960
Remote Similarity 0.6034 NPC123859
Remote Similarity 0.6009 NPC198741
Remote Similarity 0.6009 NPC473398
Remote Similarity 0.6008 NPC242728
Remote Similarity 0.6 NPC114659
Remote Similarity 0.6 NPC139699
Remote Similarity 0.5991 NPC218614
Remote Similarity 0.5981 NPC119481
Remote Similarity 0.5978 NPC313966
Remote Similarity 0.5978 NPC314254
Remote Similarity 0.5953 NPC470889
Remote Similarity 0.5946 NPC254700
Remote Similarity 0.5934 NPC473803
Remote Similarity 0.5932 NPC59827
Remote Similarity 0.5932 NPC184933
Remote Similarity 0.5924 NPC195814
Remote Similarity 0.5924 NPC123761
Remote Similarity 0.5913 NPC161143
Remote Similarity 0.5905 NPC469981
Remote Similarity 0.5895 NPC249662
Remote Similarity 0.589 NPC18249
Remote Similarity 0.589 NPC10221
Remote Similarity 0.589 NPC140915
Remote Similarity 0.589 NPC197741
Remote Similarity 0.589 NPC305700
Remote Similarity 0.589 NPC187028
Remote Similarity 0.5888 NPC179521
Remote Similarity 0.5882 NPC216507
Remote Similarity 0.5874 NPC315061
Remote Similarity 0.5872 NPC477526
Remote Similarity 0.5871 NPC472434
Remote Similarity 0.5869 NPC246947
Remote Similarity 0.5867 NPC329717
Remote Similarity 0.5867 NPC90984
Remote Similarity 0.5863 NPC115282
Remote Similarity 0.5861 NPC75609
Remote Similarity 0.5861 NPC140284
Remote Similarity 0.586 NPC315411
Remote Similarity 0.5857 NPC108826
Remote Similarity 0.5837 NPC476996
Remote Similarity 0.5837 NPC476998
Remote Similarity 0.5837 NPC204385
Remote Similarity 0.5833 NPC276753
Remote Similarity 0.5833 NPC205796
Remote Similarity 0.5833 NPC115144
Remote Similarity 0.5833 NPC277857
Remote Similarity 0.5831 NPC470901
Remote Similarity 0.5829 NPC36434
Remote Similarity 0.5822 NPC471908
Remote Similarity 0.5814 NPC476999
Remote Similarity 0.5812 NPC4910
Remote Similarity 0.5808 NPC228040
Remote Similarity 0.5806 NPC471032
Remote Similarity 0.5806 NPC470935
Remote Similarity 0.5804 NPC50380
Remote Similarity 0.5804 NPC179250
Remote Similarity 0.5802 NPC298821
Remote Similarity 0.5801 NPC206201
Remote Similarity 0.5798 NPC239660
Remote Similarity 0.5798 NPC476994
Remote Similarity 0.5798 NPC476997
Remote Similarity 0.5798 NPC106235
Remote Similarity 0.5796 NPC474595
Remote Similarity 0.5794 NPC302506
Remote Similarity 0.5787 NPC22150
Remote Similarity 0.5787 NPC38041
Remote Similarity 0.5787 NPC279298
Remote Similarity 0.5781 NPC470900
Remote Similarity 0.5781 NPC153467
Remote Similarity 0.5769 NPC471953
Remote Similarity 0.5769 NPC274732
Remote Similarity 0.5767 NPC97004
Remote Similarity 0.5767 NPC136951
Remote Similarity 0.5767 NPC161155
Remote Similarity 0.5764 NPC470739
Remote Similarity 0.5764 NPC225597
Remote Similarity 0.5764 NPC477640
Remote Similarity 0.5763 NPC476995
Remote Similarity 0.5762 NPC47181
Remote Similarity 0.576 NPC93610
Remote Similarity 0.576 NPC112861
Remote Similarity 0.576 NPC241846
Remote Similarity 0.5759 NPC4304
Remote Similarity 0.5759 NPC472923
Remote Similarity 0.5755 NPC101807
Remote Similarity 0.5751 NPC472436
Remote Similarity 0.5747 NPC56635
Remote Similarity 0.5746 NPC266176
Remote Similarity 0.5746 NPC82533
Remote Similarity 0.5746 NPC158148
Remote Similarity 0.5746 NPC290759
Remote Similarity 0.5745 NPC329731
Remote Similarity 0.5743 NPC203168
Remote Similarity 0.5741 NPC97282
Remote Similarity 0.5741 NPC471063
Remote Similarity 0.5735 NPC18576
Remote Similarity 0.5728 NPC156376
Remote Similarity 0.5727 NPC475224
Remote Similarity 0.5727 NPC474560
Remote Similarity 0.5726 NPC49051
Remote Similarity 0.5726 NPC219664
Remote Similarity 0.5721 NPC474475
Remote Similarity 0.5714 NPC469586
Remote Similarity 0.5714 NPC18979
Remote Similarity 0.5714 NPC329640
Remote Similarity 0.5708 NPC226153
Remote Similarity 0.5708 NPC304048
Remote Similarity 0.5708 NPC254610
Remote Similarity 0.5701 NPC56091
Remote Similarity 0.5701 NPC226547
Remote Similarity 0.5701 NPC46591
Remote Similarity 0.5694 NPC185307
Remote Similarity 0.5694 NPC477898
Remote Similarity 0.5694 NPC470950
Remote Similarity 0.5692 NPC467439
Remote Similarity 0.5691 NPC471736
Remote Similarity 0.569 NPC474470
Remote Similarity 0.569 NPC168486
Remote Similarity 0.569 NPC222592
Remote Similarity 0.5687 NPC187194
Remote Similarity 0.5685 NPC469589
Remote Similarity 0.5682 NPC286235
Remote Similarity 0.5682 NPC55158
Remote Similarity 0.5682 NPC35877
Remote Similarity 0.5682 NPC95392
Remote Similarity 0.5682 NPC51328
Remote Similarity 0.5682 NPC55715
Remote Similarity 0.5681 NPC299583
Remote Similarity 0.5679 NPC477019
Remote Similarity 0.5678 NPC34780
Remote Similarity 0.5677 NPC58766
Remote Similarity 0.5677 NPC130921
Remote Similarity 0.5677 NPC475686
Remote Similarity 0.5672 NPC470642
Remote Similarity 0.5671 NPC2314
Remote Similarity 0.5668 NPC470235
Remote Similarity 0.5668 NPC471667
Remote Similarity 0.5668 NPC79429
Remote Similarity 0.5668 NPC313414
Remote Similarity 0.5668 NPC129417
Remote Similarity 0.5668 NPC217635
Remote Similarity 0.5668 NPC84181
Remote Similarity 0.5668 NPC283995
Remote Similarity 0.5667 NPC100223
Remote Similarity 0.5667 NPC171928
Remote Similarity 0.5667 NPC16830
Remote Similarity 0.5667 NPC158526
Remote Similarity 0.5667 NPC33611
Remote Similarity 0.5667 NPC129687
Remote Similarity 0.5664 NPC94292
Remote Similarity 0.5662 NPC476744
Remote Similarity 0.566 NPC474650
Remote Similarity 0.5657 NPC326027

Drug Structure

External Identifiers

TTD   DNC009155
DrugBank   DB04887
ChEMBL   CHEMBL206031
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D03253
PubChem CID   5743186
ChEBI  
CAS Number  313682-08-5

Drug Properties

Molecular Weight  703.22
ALogP  -1.0826
MLogP  3.44
XLogP  4.42
HDA  10
HBD  2
Rotatable Bonds  20
TPSA  195.09
RO5 Violation  1