Drug Information

Drug ID:  NPD5198
Drug Name:  Delavirdine Mesylate
Molecular Formula:  C22H28N6O3S.CH4O3S
Canonical SMILES:  CS(=O)(=O)O.CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C
Standard InCHI:  InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
Standard InCHIKey:  MEPNHSOMXMALDZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5198

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 0.7981 NPC317701
Intermediate Similarity 0.783 NPC116555
Intermediate Similarity 0.7745 NPC324091
Intermediate Similarity 0.7723 NPC133003
Intermediate Similarity 0.77 NPC16659
Intermediate Similarity 0.7685 NPC141612
Intermediate Similarity 0.7685 NPC17273
Intermediate Similarity 0.7685 NPC135601
Intermediate Similarity 0.765 NPC265710
Intermediate Similarity 0.7586 NPC477003
Intermediate Similarity 0.7574 NPC191415
Intermediate Similarity 0.7545 NPC267811
Intermediate Similarity 0.7538 NPC161861
Intermediate Similarity 0.7536 NPC476460
Intermediate Similarity 0.7523 NPC471194
Intermediate Similarity 0.7523 NPC6865
Intermediate Similarity 0.7523 NPC153980
Intermediate Similarity 0.7523 NPC471193
Intermediate Similarity 0.7512 NPC473380
Intermediate Similarity 0.7512 NPC240088
Intermediate Similarity 0.75 NPC21429
Intermediate Similarity 0.75 NPC470731
Intermediate Similarity 0.7477 NPC72956
Intermediate Similarity 0.7464 NPC326422
Intermediate Similarity 0.7463 NPC308931
Intermediate Similarity 0.7463 NPC99939
Intermediate Similarity 0.7451 NPC102755
Intermediate Similarity 0.7441 NPC167710
Intermediate Similarity 0.7393 NPC79356
Intermediate Similarity 0.7393 NPC102592
Intermediate Similarity 0.7389 NPC11126
Intermediate Similarity 0.7376 NPC151635
Intermediate Similarity 0.7366 NPC470205
Intermediate Similarity 0.7345 NPC476817
Intermediate Similarity 0.7342 NPC177996
Intermediate Similarity 0.7342 NPC470732
Intermediate Similarity 0.7342 NPC147983
Intermediate Similarity 0.7342 NPC471192
Intermediate Similarity 0.7337 NPC56233
Intermediate Similarity 0.733 NPC228835
Intermediate Similarity 0.7273 NPC470203
Intermediate Similarity 0.726 NPC94752
Intermediate Similarity 0.7251 NPC216550
Intermediate Similarity 0.7243 NPC474389
Intermediate Similarity 0.7222 NPC470204
Intermediate Similarity 0.7202 NPC473376
Intermediate Similarity 0.7183 NPC294693
Intermediate Similarity 0.7177 NPC476527
Intermediate Similarity 0.7171 NPC284775
Intermediate Similarity 0.715 NPC478182
Intermediate Similarity 0.715 NPC21174
Intermediate Similarity 0.715 NPC271797
Intermediate Similarity 0.7143 NPC17059
Intermediate Similarity 0.7136 NPC304203
Intermediate Similarity 0.713 NPC237414
Intermediate Similarity 0.713 NPC477004
Intermediate Similarity 0.7124 NPC267078
Intermediate Similarity 0.7124 NPC165743
Intermediate Similarity 0.7124 NPC935
Intermediate Similarity 0.7112 NPC69843
Intermediate Similarity 0.7112 NPC470730
Intermediate Similarity 0.7112 NPC477175
Intermediate Similarity 0.7109 NPC103119
Intermediate Similarity 0.7108 NPC252572
Intermediate Similarity 0.7094 NPC474357
Intermediate Similarity 0.7087 NPC19170
Intermediate Similarity 0.7082 NPC470323
Intermediate Similarity 0.7082 NPC475859
Intermediate Similarity 0.7082 NPC475969
Intermediate Similarity 0.7074 NPC327095
Intermediate Similarity 0.7074 NPC312942
Intermediate Similarity 0.7064 NPC469308
Intermediate Similarity 0.7056 NPC188821
Intermediate Similarity 0.7056 NPC474180
Intermediate Similarity 0.7054 NPC470702
Intermediate Similarity 0.7054 NPC473218
Intermediate Similarity 0.705 NPC122141
Intermediate Similarity 0.7043 NPC40455
Intermediate Similarity 0.7022 NPC470703
Intermediate Similarity 0.7019 NPC314281
Intermediate Similarity 0.7019 NPC88110
Intermediate Similarity 0.7019 NPC40530
Intermediate Similarity 0.701 NPC91895
Intermediate Similarity 0.7009 NPC54981
Intermediate Similarity 0.7 NPC293487
Remote Similarity 0.6996 NPC297862
Remote Similarity 0.6991 NPC128244
Remote Similarity 0.699 NPC293216
Remote Similarity 0.699 NPC469529
Remote Similarity 0.699 NPC317054
Remote Similarity 0.698 NPC478184
Remote Similarity 0.6978 NPC118940
Remote Similarity 0.6972 NPC268744
Remote Similarity 0.6972 NPC220797
Remote Similarity 0.6972 NPC201266
Remote Similarity 0.6972 NPC153123
Remote Similarity 0.6972 NPC475914
Remote Similarity 0.6972 NPC474318
Remote Similarity 0.697 NPC200214
Remote Similarity 0.6966 NPC477176
Remote Similarity 0.6966 NPC470729
Remote Similarity 0.696 NPC322064
Remote Similarity 0.6949 NPC63279
Remote Similarity 0.6948 NPC255909
Remote Similarity 0.6947 NPC282247
Remote Similarity 0.6947 NPC54744
Remote Similarity 0.6941 NPC77241
Remote Similarity 0.6941 NPC13456
Remote Similarity 0.6941 NPC166209
Remote Similarity 0.6941 NPC269203
Remote Similarity 0.6937 NPC472064
Remote Similarity 0.6937 NPC471191
Remote Similarity 0.6936 NPC474877
Remote Similarity 0.6936 NPC477177
Remote Similarity 0.6935 NPC476219
Remote Similarity 0.6934 NPC62749
Remote Similarity 0.693 NPC272458
Remote Similarity 0.6927 NPC471943
Remote Similarity 0.6923 NPC145885
Remote Similarity 0.6923 NPC84827
Remote Similarity 0.6923 NPC157583
Remote Similarity 0.6923 NPC14113
Remote Similarity 0.692 NPC297642
Remote Similarity 0.6919 NPC472260
Remote Similarity 0.6919 NPC467063
Remote Similarity 0.6916 NPC477979
Remote Similarity 0.6913 NPC272174
Remote Similarity 0.6912 NPC478183
Remote Similarity 0.6909 NPC471944
Remote Similarity 0.6904 NPC321911
Remote Similarity 0.6893 NPC54214
Remote Similarity 0.6884 NPC210123
Remote Similarity 0.6884 NPC325903
Remote Similarity 0.6881 NPC174281
Remote Similarity 0.6881 NPC475286
Remote Similarity 0.6875 NPC280852
Remote Similarity 0.6875 NPC71238
Remote Similarity 0.6875 NPC266249
Remote Similarity 0.6872 NPC221100
Remote Similarity 0.6872 NPC234078
Remote Similarity 0.6869 NPC213629
Remote Similarity 0.6863 NPC233380
Remote Similarity 0.6863 NPC42372
Remote Similarity 0.6857 NPC73994
Remote Similarity 0.6857 NPC91179
Remote Similarity 0.6853 NPC179787
Remote Similarity 0.6853 NPC201380
Remote Similarity 0.6853 NPC469811
Remote Similarity 0.6849 NPC171317
Remote Similarity 0.6847 NPC194881
Remote Similarity 0.6847 NPC478185
Remote Similarity 0.6845 NPC32534
Remote Similarity 0.684 NPC323969
Remote Similarity 0.6837 NPC470440
Remote Similarity 0.6835 NPC329765
Remote Similarity 0.6835 NPC476526
Remote Similarity 0.6835 NPC48117
Remote Similarity 0.683 NPC54420
Remote Similarity 0.683 NPC243850
Remote Similarity 0.6829 NPC114637
Remote Similarity 0.6828 NPC110602
Remote Similarity 0.6828 NPC31385
Remote Similarity 0.6828 NPC75726
Remote Similarity 0.6826 NPC281049
Remote Similarity 0.6825 NPC470677
Remote Similarity 0.6825 NPC307191
Remote Similarity 0.6824 NPC229893
Remote Similarity 0.6824 NPC64216
Remote Similarity 0.6818 NPC136957
Remote Similarity 0.6818 NPC81535
Remote Similarity 0.6818 NPC171393
Remote Similarity 0.6818 NPC19696
Remote Similarity 0.6818 NPC295452
Remote Similarity 0.6816 NPC88115
Remote Similarity 0.6814 NPC123839
Remote Similarity 0.681 NPC474896
Remote Similarity 0.6809 NPC476491
Remote Similarity 0.6808 NPC476341
Remote Similarity 0.6804 NPC134657
Remote Similarity 0.6804 NPC227582
Remote Similarity 0.6802 NPC57398
Remote Similarity 0.6802 NPC63545
Remote Similarity 0.6802 NPC472069
Remote Similarity 0.6802 NPC472062
Remote Similarity 0.6802 NPC472063
Remote Similarity 0.68 NPC74619
Remote Similarity 0.6791 NPC321708
Remote Similarity 0.6791 NPC196251
Remote Similarity 0.6791 NPC102338
Remote Similarity 0.6791 NPC63199
Remote Similarity 0.6791 NPC111602
Remote Similarity 0.6784 NPC320968
Remote Similarity 0.6783 NPC27041
Remote Similarity 0.6781 NPC253987
Remote Similarity 0.6781 NPC31097
Remote Similarity 0.6777 NPC477042
Remote Similarity 0.6774 NPC47190
Remote Similarity 0.6773 NPC34837
Remote Similarity 0.677 NPC478158
Remote Similarity 0.677 NPC162860

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  456.19
ALogP  -2.198
MLogP  2.78
XLogP  2.072
HDA  9
HBD  3
Rotatable Bonds  10
TPSA  118.81
RO5 Violation  0