Drug Information

Drug ID:  NPD8524
Drug Name:  Velpatasvir
Molecular Formula:  C49H54N8O8
Canonical SMILES:  COC[C@H]1C[C@H](N(C1)C(=O)[C@@H](c1ccccc1)N=C(OC)O)c1ncc([nH]1)c1ccc2c(c1)COc1c2cc2ccc3c(c2c1)[nH]c(n3)[C@@H]1CC[C@@H](N1C(=O)[C@H](C(C)C)N=C(OC)O)C
Standard InCHI:  InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
Standard InCHIKey:  FHCUMDQMBHQXKK-CDIODLITSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8524

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 0.7774 NPC477633
Intermediate Similarity 0.759 NPC478010
Intermediate Similarity 0.759 NPC478009
Intermediate Similarity 0.7491 NPC315467
Intermediate Similarity 0.7472 NPC325976
Intermediate Similarity 0.7401 NPC478006
Intermediate Similarity 0.7321 NPC326363
Intermediate Similarity 0.7321 NPC69843
Intermediate Similarity 0.7273 NPC478011
Intermediate Similarity 0.7273 NPC478012
Intermediate Similarity 0.7247 NPC314176
Intermediate Similarity 0.7243 NPC295452
Intermediate Similarity 0.7243 NPC171393
Intermediate Similarity 0.7206 NPC477066
Intermediate Similarity 0.7194 NPC314882
Intermediate Similarity 0.7179 NPC63109
Intermediate Similarity 0.7179 NPC478081
Intermediate Similarity 0.7168 NPC478080
Intermediate Similarity 0.7159 NPC28945
Intermediate Similarity 0.7138 NPC17437
Intermediate Similarity 0.7117 NPC478082
Intermediate Similarity 0.7117 NPC477067
Intermediate Similarity 0.7116 NPC187145
Intermediate Similarity 0.7116 NPC323244
Intermediate Similarity 0.71 NPC477531
Intermediate Similarity 0.7096 NPC315499
Intermediate Similarity 0.7096 NPC285343
Intermediate Similarity 0.709 NPC252251
Intermediate Similarity 0.7088 NPC314056
Intermediate Similarity 0.7079 NPC24370
Intermediate Similarity 0.7079 NPC319232
Intermediate Similarity 0.7074 NPC328924
Intermediate Similarity 0.7069 NPC477634
Intermediate Similarity 0.7063 NPC209174
Intermediate Similarity 0.7061 NPC133609
Intermediate Similarity 0.7055 NPC473540
Intermediate Similarity 0.704 NPC475666
Intermediate Similarity 0.7038 NPC208284
Intermediate Similarity 0.7036 NPC189079
Intermediate Similarity 0.7036 NPC153400
Intermediate Similarity 0.7019 NPC477533
Intermediate Similarity 0.7015 NPC227908
Intermediate Similarity 0.7014 NPC478013
Intermediate Similarity 0.7007 NPC260909
Intermediate Similarity 0.7004 NPC81939
Remote Similarity 0.6996 NPC295228
Remote Similarity 0.6985 NPC220852
Remote Similarity 0.6984 NPC9482
Remote Similarity 0.6981 NPC308906
Remote Similarity 0.6978 NPC125597
Remote Similarity 0.6974 NPC475253
Remote Similarity 0.6972 NPC74619
Remote Similarity 0.6961 NPC478083
Remote Similarity 0.6945 NPC101350
Remote Similarity 0.6945 NPC30540
Remote Similarity 0.6945 NPC131486
Remote Similarity 0.6929 NPC477532
Remote Similarity 0.6929 NPC60621
Remote Similarity 0.6929 NPC473317
Remote Similarity 0.6928 NPC237901
Remote Similarity 0.6928 NPC195788
Remote Similarity 0.6923 NPC323752
Remote Similarity 0.6909 NPC235685
Remote Similarity 0.6908 NPC242923
Remote Similarity 0.69 NPC191382
Remote Similarity 0.69 NPC56109
Remote Similarity 0.6891 NPC86078
Remote Similarity 0.6886 NPC132329
Remote Similarity 0.6882 NPC208522
Remote Similarity 0.6882 NPC78609
Remote Similarity 0.6868 NPC91868
Remote Similarity 0.6868 NPC170114
Remote Similarity 0.6868 NPC63971
Remote Similarity 0.6866 NPC17305
Remote Similarity 0.6863 NPC157931
Remote Similarity 0.686 NPC77101
Remote Similarity 0.6859 NPC477861
Remote Similarity 0.6844 NPC26543
Remote Similarity 0.6842 NPC305984
Remote Similarity 0.6838 NPC471762
Remote Similarity 0.6838 NPC117980
Remote Similarity 0.6831 NPC244543
Remote Similarity 0.6831 NPC329982
Remote Similarity 0.683 NPC470549
Remote Similarity 0.6824 NPC45048
Remote Similarity 0.6823 NPC41679
Remote Similarity 0.6816 NPC303658
Remote Similarity 0.6815 NPC130570
Remote Similarity 0.6812 NPC473187
Remote Similarity 0.6807 NPC303374
Remote Similarity 0.6801 NPC473185
Remote Similarity 0.6791 NPC213530
Remote Similarity 0.6791 NPC279589
Remote Similarity 0.6791 NPC193267
Remote Similarity 0.6787 NPC116701
Remote Similarity 0.6784 NPC477630
Remote Similarity 0.6784 NPC477635
Remote Similarity 0.6779 NPC238945
Remote Similarity 0.6777 NPC314954
Remote Similarity 0.6775 NPC39370
Remote Similarity 0.6773 NPC107836
Remote Similarity 0.6773 NPC471891
Remote Similarity 0.6771 NPC472846
Remote Similarity 0.6765 NPC202503
Remote Similarity 0.6764 NPC473186
Remote Similarity 0.6764 NPC469554
Remote Similarity 0.6763 NPC11408
Remote Similarity 0.6762 NPC284141
Remote Similarity 0.6762 NPC160898
Remote Similarity 0.6759 NPC152620
Remote Similarity 0.6759 NPC132385
Remote Similarity 0.6755 NPC473180
Remote Similarity 0.6755 NPC294620
Remote Similarity 0.6754 NPC477714
Remote Similarity 0.6754 NPC467439
Remote Similarity 0.6753 NPC122436
Remote Similarity 0.6742 NPC123976
Remote Similarity 0.6742 NPC167860
Remote Similarity 0.6741 NPC280799
Remote Similarity 0.6729 NPC46451
Remote Similarity 0.6727 NPC15801
Remote Similarity 0.6727 NPC184680
Remote Similarity 0.6725 NPC53534
Remote Similarity 0.6716 NPC477715
Remote Similarity 0.6716 NPC12100
Remote Similarity 0.6716 NPC304926
Remote Similarity 0.6716 NPC476041
Remote Similarity 0.6716 NPC155444
Remote Similarity 0.6715 NPC66777
Remote Similarity 0.6715 NPC194740
Remote Similarity 0.6714 NPC81175
Remote Similarity 0.6714 NPC217554
Remote Similarity 0.6713 NPC89549
Remote Similarity 0.6704 NPC478157
Remote Similarity 0.6704 NPC132642
Remote Similarity 0.6703 NPC101543
Remote Similarity 0.6703 NPC470784
Remote Similarity 0.6703 NPC470018
Remote Similarity 0.6703 NPC470785
Remote Similarity 0.6703 NPC49547
Remote Similarity 0.6703 NPC89987
Remote Similarity 0.6692 NPC94157
Remote Similarity 0.6692 NPC471603
Remote Similarity 0.6691 NPC100079
Remote Similarity 0.6691 NPC23614
Remote Similarity 0.669 NPC473312
Remote Similarity 0.669 NPC39092
Remote Similarity 0.6679 NPC310118
Remote Similarity 0.6679 NPC110151
Remote Similarity 0.6679 NPC475816
Remote Similarity 0.6679 NPC199667
Remote Similarity 0.6679 NPC472207
Remote Similarity 0.6679 NPC74575
Remote Similarity 0.6678 NPC469734
Remote Similarity 0.6678 NPC284685
Remote Similarity 0.6667 NPC54744
Remote Similarity 0.6667 NPC6786
Remote Similarity 0.6667 NPC478074
Remote Similarity 0.6667 NPC260434
Remote Similarity 0.6667 NPC282247
Remote Similarity 0.6655 NPC253580
Remote Similarity 0.6655 NPC253675
Remote Similarity 0.6655 NPC311906
Remote Similarity 0.6655 NPC191489
Remote Similarity 0.6654 NPC176538
Remote Similarity 0.6654 NPC320968
Remote Similarity 0.6642 NPC473181
Remote Similarity 0.6642 NPC107077
Remote Similarity 0.6642 NPC201697
Remote Similarity 0.6642 NPC223791
Remote Similarity 0.6642 NPC235076
Remote Similarity 0.6642 NPC162860
Remote Similarity 0.6633 NPC471303
Remote Similarity 0.6632 NPC270515
Remote Similarity 0.663 NPC96321
Remote Similarity 0.6629 NPC75634
Remote Similarity 0.6629 NPC48353
Remote Similarity 0.6629 NPC54420
Remote Similarity 0.6628 NPC232727
Remote Similarity 0.6628 NPC267423
Remote Similarity 0.6621 NPC315634
Remote Similarity 0.6621 NPC88923
Remote Similarity 0.6621 NPC100734
Remote Similarity 0.6619 NPC22481
Remote Similarity 0.6618 NPC6215
Remote Similarity 0.6618 NPC470126
Remote Similarity 0.6618 NPC118559
Remote Similarity 0.6618 NPC257851
Remote Similarity 0.6618 NPC475258
Remote Similarity 0.6618 NPC34580
Remote Similarity 0.6618 NPC124920
Remote Similarity 0.6618 NPC304307
Remote Similarity 0.6617 NPC470020
Remote Similarity 0.6617 NPC152768
Remote Similarity 0.6617 NPC148183
Remote Similarity 0.6617 NPC471304
Remote Similarity 0.6616 NPC285558
Remote Similarity 0.6608 NPC472066
Remote Similarity 0.6608 NPC472067
Remote Similarity 0.6608 NPC477795

Drug Structure

External Identifiers

TTD  
DrugBank   DB11613
ChEMBL   CHEMBL3545062
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D10806
PubChem CID  
ChEBI   133009
CAS Number  1377049-84-7

Drug Properties

Molecular Weight  882.41
ALogP  -1.6062
MLogP  5.09
XLogP  7.349
HDA  15
HBD  4
Rotatable Bonds  23
TPSA  200.08
RO5 Violation  3