Drug Information

Drug ID:  NPD8022
Drug Name:  
Molecular Formula:  C36H48N6O9
Canonical SMILES:  CC(C[C@@H](C(=N[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)O)CC(=O)O)O)N=C(Cc1ccc(cc1)NC(=Nc1ccccc1C)O)O)C
Standard InCHI:  InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
Standard InCHIKey:  NVVGCQABIHSJSQ-KFZSMJGVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8022

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 0.7812 NPC132636
Intermediate Similarity 0.7688 NPC189116
Intermediate Similarity 0.7605 NPC254798
Intermediate Similarity 0.7572 NPC68650
Intermediate Similarity 0.7541 NPC307396
Intermediate Similarity 0.7526 NPC472538
Intermediate Similarity 0.7485 NPC469903
Intermediate Similarity 0.7474 NPC225400
Intermediate Similarity 0.7436 NPC471155
Intermediate Similarity 0.7436 NPC470786
Intermediate Similarity 0.7414 NPC469902
Intermediate Similarity 0.7399 NPC324850
Intermediate Similarity 0.7398 NPC270241
Intermediate Similarity 0.7378 NPC287358
Intermediate Similarity 0.7356 NPC24617
Intermediate Similarity 0.7317 NPC64216
Intermediate Similarity 0.7314 NPC114806
Intermediate Similarity 0.7308 NPC473001
Intermediate Similarity 0.7278 NPC311658
Intermediate Similarity 0.7277 NPC471197
Intermediate Similarity 0.7245 NPC473376
Intermediate Similarity 0.7241 NPC471198
Intermediate Similarity 0.7222 NPC198254
Intermediate Similarity 0.7222 NPC285192
Intermediate Similarity 0.7222 NPC274198
Intermediate Similarity 0.7216 NPC469243
Intermediate Similarity 0.7209 NPC300443
Intermediate Similarity 0.7194 NPC295548
Intermediate Similarity 0.7188 NPC477937
Intermediate Similarity 0.7167 NPC469904
Intermediate Similarity 0.7165 NPC293917
Intermediate Similarity 0.7165 NPC106118
Intermediate Similarity 0.716 NPC209509
Intermediate Similarity 0.7159 NPC104345
Intermediate Similarity 0.7158 NPC276430
Intermediate Similarity 0.7157 NPC248601
Intermediate Similarity 0.715 NPC472542
Intermediate Similarity 0.715 NPC472541
Intermediate Similarity 0.7143 NPC475532
Intermediate Similarity 0.7135 NPC289776
Intermediate Similarity 0.7135 NPC191863
Intermediate Similarity 0.7135 NPC133470
Intermediate Similarity 0.7128 NPC94752
Intermediate Similarity 0.7127 NPC276506
Intermediate Similarity 0.7126 NPC473002
Intermediate Similarity 0.7119 NPC475544
Intermediate Similarity 0.7119 NPC473003
Intermediate Similarity 0.7119 NPC469901
Intermediate Similarity 0.7117 NPC255447
Intermediate Similarity 0.7104 NPC469938
Intermediate Similarity 0.7104 NPC165285
Intermediate Similarity 0.7099 NPC473322
Intermediate Similarity 0.7098 NPC472539
Intermediate Similarity 0.7098 NPC470787
Intermediate Similarity 0.7098 NPC472540
Intermediate Similarity 0.7095 NPC223207
Intermediate Similarity 0.7089 NPC71684
Intermediate Similarity 0.7079 NPC75634
Intermediate Similarity 0.7072 NPC473000
Intermediate Similarity 0.7069 NPC122590
Intermediate Similarity 0.7065 NPC196243
Intermediate Similarity 0.7062 NPC469898
Intermediate Similarity 0.7059 NPC315266
Intermediate Similarity 0.7059 NPC322878
Intermediate Similarity 0.7056 NPC471771
Intermediate Similarity 0.7056 NPC61004
Intermediate Similarity 0.7056 NPC290755
Intermediate Similarity 0.7056 NPC304074
Intermediate Similarity 0.7043 NPC472999
Intermediate Similarity 0.7027 NPC14849
Intermediate Similarity 0.7026 NPC171317
Intermediate Similarity 0.7024 NPC15384
Intermediate Similarity 0.7024 NPC244425
Intermediate Similarity 0.7022 NPC154478
Intermediate Similarity 0.7012 NPC130309
Intermediate Similarity 0.7006 NPC470546
Intermediate Similarity 0.7006 NPC471264
Intermediate Similarity 0.7006 NPC84317
Intermediate Similarity 0.7006 NPC471265
Remote Similarity 0.6995 NPC89987
Remote Similarity 0.6989 NPC473580
Remote Similarity 0.6978 NPC129486
Remote Similarity 0.6974 NPC471199
Remote Similarity 0.6973 NPC469900
Remote Similarity 0.6966 NPC62104
Remote Similarity 0.6966 NPC1390
Remote Similarity 0.6963 NPC213629
Remote Similarity 0.6961 NPC54744
Remote Similarity 0.6961 NPC471663
Remote Similarity 0.6959 NPC313867
Remote Similarity 0.6959 NPC316008
Remote Similarity 0.6954 NPC475168
Remote Similarity 0.6954 NPC7817
Remote Similarity 0.6952 NPC91179
Remote Similarity 0.6943 NPC470545
Remote Similarity 0.6941 NPC161069
Remote Similarity 0.6931 NPC478158
Remote Similarity 0.6927 NPC478157
Remote Similarity 0.6927 NPC471196
Remote Similarity 0.6927 NPC471195
Remote Similarity 0.6927 NPC473298
Remote Similarity 0.6923 NPC472114
Remote Similarity 0.6923 NPC472115
Remote Similarity 0.6919 NPC17698
Remote Similarity 0.6919 NPC314358
Remote Similarity 0.6919 NPC314114
Remote Similarity 0.6919 NPC328611
Remote Similarity 0.6918 NPC200964
Remote Similarity 0.6915 NPC54420
Remote Similarity 0.6911 NPC473815
Remote Similarity 0.6908 NPC281049
Remote Similarity 0.6905 NPC127741
Remote Similarity 0.6902 NPC355
Remote Similarity 0.6901 NPC314388
Remote Similarity 0.6901 NPC315283
Remote Similarity 0.6901 NPC52748
Remote Similarity 0.6898 NPC182057
Remote Similarity 0.6898 NPC131450
Remote Similarity 0.6898 NPC219336
Remote Similarity 0.6898 NPC147298
Remote Similarity 0.6897 NPC2501
Remote Similarity 0.6894 NPC6975
Remote Similarity 0.689 NPC111428
Remote Similarity 0.6884 NPC155143
Remote Similarity 0.6884 NPC471436
Remote Similarity 0.6882 NPC269398
Remote Similarity 0.6882 NPC263493
Remote Similarity 0.6879 NPC470544
Remote Similarity 0.6868 NPC471130
Remote Similarity 0.6865 NPC285622
Remote Similarity 0.6864 NPC98424
Remote Similarity 0.6864 NPC470884
Remote Similarity 0.6864 NPC178662
Remote Similarity 0.6864 NPC92784
Remote Similarity 0.6864 NPC476133
Remote Similarity 0.6863 NPC320968
Remote Similarity 0.6862 NPC153554
Remote Similarity 0.6853 NPC473640
Remote Similarity 0.6848 NPC200589
Remote Similarity 0.6847 NPC162860
Remote Similarity 0.6845 NPC183662
Remote Similarity 0.6845 NPC217372
Remote Similarity 0.6845 NPC474081
Remote Similarity 0.6845 NPC314835
Remote Similarity 0.6845 NPC15573
Remote Similarity 0.6842 NPC316202
Remote Similarity 0.6842 NPC468984
Remote Similarity 0.6839 NPC240130
Remote Similarity 0.6839 NPC61332
Remote Similarity 0.6836 NPC470902
Remote Similarity 0.6834 NPC475506
Remote Similarity 0.6828 NPC248862
Remote Similarity 0.6828 NPC477462
Remote Similarity 0.6824 NPC163392
Remote Similarity 0.6824 NPC239762
Remote Similarity 0.6821 NPC262077
Remote Similarity 0.6816 NPC197743
Remote Similarity 0.6816 NPC297145
Remote Similarity 0.6813 NPC5719
Remote Similarity 0.6813 NPC113056
Remote Similarity 0.6813 NPC217804
Remote Similarity 0.6813 NPC22883
Remote Similarity 0.6813 NPC210377
Remote Similarity 0.6813 NPC138293
Remote Similarity 0.6804 NPC473763
Remote Similarity 0.6804 NPC117244
Remote Similarity 0.6804 NPC243716
Remote Similarity 0.6798 NPC475259
Remote Similarity 0.6798 NPC471950
Remote Similarity 0.6798 NPC470491
Remote Similarity 0.6798 NPC471945
Remote Similarity 0.6796 NPC472102
Remote Similarity 0.6796 NPC309531
Remote Similarity 0.6791 NPC475607
Remote Similarity 0.6782 NPC138775
Remote Similarity 0.6776 NPC15068
Remote Similarity 0.6772 NPC475685
Remote Similarity 0.677 NPC202521
Remote Similarity 0.6765 NPC471951
Remote Similarity 0.6765 NPC471946
Remote Similarity 0.6763 NPC5620
Remote Similarity 0.6761 NPC24370
Remote Similarity 0.6761 NPC319232
Remote Similarity 0.6761 NPC214142
Remote Similarity 0.6758 NPC88970
Remote Similarity 0.6754 NPC228835
Remote Similarity 0.6747 NPC300315
Remote Similarity 0.6744 NPC69843
Remote Similarity 0.6744 NPC95240
Remote Similarity 0.6744 NPC77905
Remote Similarity 0.6743 NPC471820
Remote Similarity 0.6743 NPC471821
Remote Similarity 0.674 NPC36495
Remote Similarity 0.674 NPC276085
Remote Similarity 0.6739 NPC63040
Remote Similarity 0.6738 NPC475594
Remote Similarity 0.6736 NPC94862
Remote Similarity 0.6734 NPC100321
Remote Similarity 0.6732 NPC191817
Remote Similarity 0.6732 NPC475359

Drug Structure

External Identifiers

TTD   DNC000321
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9961766
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  708.35
ALogP  -0.5135
MLogP  3.77
XLogP  5.179
HDA  15
HBD  7
Rotatable Bonds  29
TPSA  237.3
RO5 Violation  4