Drug Information

Drug ID:  NPD6384
Drug Name:  Lomibuvir
Molecular Formula:  C25H35NO4S
Canonical SMILES:  O[C@@H]1CC[C@H](CC1)N(c1cc(sc1C(=O)O)C#CC(C)(C)C)C(=O)[C@@H]1CC[C@H](CC1)C
Standard InCHI:  InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19-
Standard InCHIKey:  WPMJNLCLKAKMLA-VVPTUSLJSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6384

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 0.6541 NPC189116
Remote Similarity 0.6395 NPC253476
Remote Similarity 0.6364 NPC43477
Remote Similarity 0.6296 NPC182131
Remote Similarity 0.6257 NPC27904
Remote Similarity 0.623 NPC314223
Remote Similarity 0.6223 NPC199737
Remote Similarity 0.6221 NPC314098
Remote Similarity 0.6215 NPC242933
Remote Similarity 0.6138 NPC472117
Remote Similarity 0.6134 NPC470548
Remote Similarity 0.6103 NPC129624
Remote Similarity 0.6093 NPC471741
Remote Similarity 0.6087 NPC144691
Remote Similarity 0.6085 NPC315368
Remote Similarity 0.608 NPC173295
Remote Similarity 0.6073 NPC471130
Remote Similarity 0.607 NPC473815
Remote Similarity 0.6068 NPC472541
Remote Similarity 0.6068 NPC472542
Remote Similarity 0.6067 NPC315224
Remote Similarity 0.6041 NPC475094
Remote Similarity 0.6039 NPC311054
Remote Similarity 0.6039 NPC112752
Remote Similarity 0.6034 NPC315051
Remote Similarity 0.6034 NPC204156
Remote Similarity 0.6031 NPC112336
Remote Similarity 0.6031 NPC474814
Remote Similarity 0.6023 NPC470343
Remote Similarity 0.6023 NPC472244
Remote Similarity 0.6021 NPC313757
Remote Similarity 0.6019 NPC472540
Remote Similarity 0.6019 NPC470787
Remote Similarity 0.6019 NPC472539
Remote Similarity 0.6011 NPC478039
Remote Similarity 0.601 NPC475685
Remote Similarity 0.601 NPC90358
Remote Similarity 0.601 NPC107828
Remote Similarity 0.6 NPC23908
Remote Similarity 0.6 NPC472102
Remote Similarity 0.6 NPC309531
Remote Similarity 0.599 NPC474081
Remote Similarity 0.5979 NPC469915
Remote Similarity 0.5972 NPC143325
Remote Similarity 0.5971 NPC21483
Remote Similarity 0.5971 NPC198205
Remote Similarity 0.597 NPC322621
Remote Similarity 0.5969 NPC88970
Remote Similarity 0.5969 NPC472120
Remote Similarity 0.5969 NPC472101
Remote Similarity 0.5965 NPC285394
Remote Similarity 0.5952 NPC136573
Remote Similarity 0.5952 NPC176371
Remote Similarity 0.5951 NPC165538
Remote Similarity 0.595 NPC470317
Remote Similarity 0.5939 NPC475607
Remote Similarity 0.5931 NPC471195
Remote Similarity 0.5931 NPC471196
Remote Similarity 0.5931 NPC313293
Remote Similarity 0.5924 NPC475223
Remote Similarity 0.592 NPC471742
Remote Similarity 0.5916 NPC201424
Remote Similarity 0.5913 NPC198390
Remote Similarity 0.5907 NPC472106
Remote Similarity 0.5905 NPC475489
Remote Similarity 0.5902 NPC314186
Remote Similarity 0.5899 NPC251036
Remote Similarity 0.5896 NPC475448
Remote Similarity 0.5896 NPC246983
Remote Similarity 0.5892 NPC212799
Remote Similarity 0.5888 NPC475594
Remote Similarity 0.5879 NPC475761
Remote Similarity 0.5876 NPC472114
Remote Similarity 0.5876 NPC472115
Remote Similarity 0.5864 NPC471122
Remote Similarity 0.586 NPC237649
Remote Similarity 0.586 NPC300596
Remote Similarity 0.5859 NPC471743
Remote Similarity 0.5854 NPC122427
Remote Similarity 0.5847 NPC308197
Remote Similarity 0.5842 NPC29285
Remote Similarity 0.5842 NPC97584
Remote Similarity 0.5842 NPC302235
Remote Similarity 0.5838 NPC324445
Remote Similarity 0.5837 NPC316282
Remote Similarity 0.5833 NPC145178
Remote Similarity 0.5833 NPC14877
Remote Similarity 0.5833 NPC475350
Remote Similarity 0.5825 NPC52059
Remote Similarity 0.5825 NPC471124
Remote Similarity 0.5825 NPC470069
Remote Similarity 0.5824 NPC258531
Remote Similarity 0.5824 NPC112373
Remote Similarity 0.5824 NPC130931
Remote Similarity 0.5824 NPC161956
Remote Similarity 0.5816 NPC471778
Remote Similarity 0.5816 NPC472118
Remote Similarity 0.5812 NPC211525
Remote Similarity 0.5812 NPC153694
Remote Similarity 0.5811 NPC475609
Remote Similarity 0.5808 NPC475316
Remote Similarity 0.5808 NPC473486
Remote Similarity 0.5806 NPC254798
Remote Similarity 0.5805 NPC250476
Remote Similarity 0.5805 NPC65310
Remote Similarity 0.5803 NPC35510
Remote Similarity 0.5803 NPC253667
Remote Similarity 0.58 NPC321211
Remote Similarity 0.58 NPC218594
Remote Similarity 0.58 NPC99043
Remote Similarity 0.58 NPC474815
Remote Similarity 0.58 NPC474041
Remote Similarity 0.5795 NPC278887
Remote Similarity 0.5787 NPC313663
Remote Similarity 0.5787 NPC355
Remote Similarity 0.5784 NPC90415
Remote Similarity 0.5781 NPC36495
Remote Similarity 0.5779 NPC476441
Remote Similarity 0.5777 NPC329961
Remote Similarity 0.5775 NPC242000
Remote Similarity 0.5773 NPC204867
Remote Similarity 0.5771 NPC11149
Remote Similarity 0.5769 NPC472243
Remote Similarity 0.5769 NPC150712
Remote Similarity 0.5765 NPC470971
Remote Similarity 0.5765 NPC177684
Remote Similarity 0.5765 NPC291962
Remote Similarity 0.5764 NPC35390
Remote Similarity 0.5764 NPC473781
Remote Similarity 0.5764 NPC470631
Remote Similarity 0.5758 NPC96901
Remote Similarity 0.5756 NPC26285
Remote Similarity 0.5754 NPC316104
Remote Similarity 0.5754 NPC162417
Remote Similarity 0.5751 NPC474058
Remote Similarity 0.5751 NPC320064
Remote Similarity 0.5751 NPC73644
Remote Similarity 0.5751 NPC93653
Remote Similarity 0.5748 NPC295548
Remote Similarity 0.5746 NPC122553
Remote Similarity 0.5746 NPC287358
Remote Similarity 0.5743 NPC475962
Remote Similarity 0.5742 NPC198401
Remote Similarity 0.5741 NPC472538
Remote Similarity 0.5739 NPC122235
Remote Similarity 0.5738 NPC186284
Remote Similarity 0.5738 NPC22082
Remote Similarity 0.5735 NPC102008
Remote Similarity 0.5733 NPC478141
Remote Similarity 0.5728 NPC471944
Remote Similarity 0.5722 NPC76785
Remote Similarity 0.5722 NPC9687
Remote Similarity 0.5722 NPC118099
Remote Similarity 0.5722 NPC474787
Remote Similarity 0.5722 NPC474811
Remote Similarity 0.5722 NPC475598
Remote Similarity 0.5722 NPC273907
Remote Similarity 0.5722 NPC293377
Remote Similarity 0.5722 NPC151706
Remote Similarity 0.5722 NPC260045
Remote Similarity 0.5722 NPC90194
Remote Similarity 0.5722 NPC474855
Remote Similarity 0.5722 NPC49577
Remote Similarity 0.5722 NPC79465
Remote Similarity 0.5722 NPC476102
Remote Similarity 0.5722 NPC475318
Remote Similarity 0.5721 NPC15384
Remote Similarity 0.5721 NPC244425
Remote Similarity 0.5714 NPC154602
Remote Similarity 0.5707 NPC471648
Remote Similarity 0.5706 NPC477432
Remote Similarity 0.57 NPC5630
Remote Similarity 0.57 NPC474059
Remote Similarity 0.5699 NPC263709
Remote Similarity 0.5699 NPC148468
Remote Similarity 0.5699 NPC63210
Remote Similarity 0.5699 NPC154478
Remote Similarity 0.5699 NPC470824
Remote Similarity 0.5699 NPC243673
Remote Similarity 0.5699 NPC310403
Remote Similarity 0.5699 NPC97380
Remote Similarity 0.5698 NPC257490
Remote Similarity 0.5694 NPC225400
Remote Similarity 0.5692 NPC292143
Remote Similarity 0.5692 NPC138293
Remote Similarity 0.5692 NPC139506
Remote Similarity 0.5692 NPC113056
Remote Similarity 0.569 NPC226794
Remote Similarity 0.569 NPC170751
Remote Similarity 0.5686 NPC203635
Remote Similarity 0.5684 NPC285381
Remote Similarity 0.5678 NPC177261
Remote Similarity 0.5676 NPC478040
Remote Similarity 0.5674 NPC75498
Remote Similarity 0.5674 NPC231382
Remote Similarity 0.5673 NPC92803
Remote Similarity 0.567 NPC225319
Remote Similarity 0.5668 NPC471155
Remote Similarity 0.5668 NPC259678
Remote Similarity 0.5668 NPC470579

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  445.23
ALogP  1.1606
MLogP  3.55
XLogP  5.854
HDA  5
HBD  2
Rotatable Bonds  11
TPSA  106.08
RO5 Violation  1