Drug Information

Drug ID:  NPD7773
Drug Name:  Amelubant
Molecular Formula:  C33H34N2O5
Canonical SMILES:  CCOC(=O)N=C(c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C)N
Standard InCHI:  InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)
Standard InCHIKey:  SBVYURPQULDJTI-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7773

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 0.7602 NPC90984
Intermediate Similarity 0.7531 NPC313414
Intermediate Similarity 0.7346 NPC222039
Intermediate Similarity 0.7346 NPC100478
Intermediate Similarity 0.7326 NPC179250
Intermediate Similarity 0.7326 NPC50380
Intermediate Similarity 0.7321 NPC275027
Intermediate Similarity 0.7312 NPC471522
Intermediate Similarity 0.7296 NPC184269
Intermediate Similarity 0.7288 NPC474902
Intermediate Similarity 0.7273 NPC29477
Intermediate Similarity 0.7267 NPC470308
Intermediate Similarity 0.7267 NPC43275
Intermediate Similarity 0.7267 NPC470307
Intermediate Similarity 0.7235 NPC107602
Intermediate Similarity 0.7219 NPC18614
Intermediate Similarity 0.7219 NPC263835
Intermediate Similarity 0.7212 NPC5462
Intermediate Similarity 0.7209 NPC22014
Intermediate Similarity 0.7186 NPC471032
Intermediate Similarity 0.7186 NPC470935
Intermediate Similarity 0.7176 NPC56635
Intermediate Similarity 0.716 NPC52475
Intermediate Similarity 0.7126 NPC115144
Intermediate Similarity 0.7126 NPC277857
Intermediate Similarity 0.7097 NPC95733
Intermediate Similarity 0.7097 NPC62101
Intermediate Similarity 0.7095 NPC474919
Intermediate Similarity 0.7081 NPC476616
Intermediate Similarity 0.7081 NPC476615
Intermediate Similarity 0.7081 NPC476617
Intermediate Similarity 0.7078 NPC471314
Intermediate Similarity 0.7078 NPC471315
Intermediate Similarity 0.7073 NPC221134
Intermediate Similarity 0.7066 NPC245974
Intermediate Similarity 0.7059 NPC476565
Intermediate Similarity 0.7059 NPC127402
Intermediate Similarity 0.7052 NPC206736
Intermediate Similarity 0.7052 NPC195766
Intermediate Similarity 0.7051 NPC133407
Intermediate Similarity 0.7051 NPC28476
Intermediate Similarity 0.7048 NPC247298
Intermediate Similarity 0.7041 NPC182119
Intermediate Similarity 0.7039 NPC475215
Intermediate Similarity 0.7039 NPC108434
Intermediate Similarity 0.7037 NPC125579
Intermediate Similarity 0.7032 NPC211218
Intermediate Similarity 0.7025 NPC471064
Intermediate Similarity 0.7012 NPC24635
Intermediate Similarity 0.7006 NPC240841
Intermediate Similarity 0.7006 NPC256012
Intermediate Similarity 0.7006 NPC317272
Intermediate Similarity 0.7006 NPC268503
Intermediate Similarity 0.7006 NPC42549
Intermediate Similarity 0.7006 NPC250846
Intermediate Similarity 0.7005 NPC223236
Intermediate Similarity 0.7005 NPC318805
Intermediate Similarity 0.7005 NPC259350
Intermediate Similarity 0.7005 NPC41122
Remote Similarity 0.6981 NPC93962
Remote Similarity 0.6978 NPC314025
Remote Similarity 0.6977 NPC140915
Remote Similarity 0.6977 NPC305700
Remote Similarity 0.6977 NPC10221
Remote Similarity 0.6977 NPC187028
Remote Similarity 0.6977 NPC18249
Remote Similarity 0.6977 NPC197741
Remote Similarity 0.6968 NPC150026
Remote Similarity 0.6968 NPC255026
Remote Similarity 0.6968 NPC174977
Remote Similarity 0.6964 NPC132771
Remote Similarity 0.6949 NPC470936
Remote Similarity 0.6947 NPC234318
Remote Similarity 0.6941 NPC114659
Remote Similarity 0.6941 NPC139699
Remote Similarity 0.6937 NPC254000
Remote Similarity 0.6936 NPC115203
Remote Similarity 0.6932 NPC71205
Remote Similarity 0.6931 NPC85381
Remote Similarity 0.6928 NPC470372
Remote Similarity 0.6918 NPC38664
Remote Similarity 0.6918 NPC53986
Remote Similarity 0.6914 NPC211352
Remote Similarity 0.6909 NPC260842
Remote Similarity 0.6905 NPC475492
Remote Similarity 0.6899 NPC17837
Remote Similarity 0.6899 NPC304630
Remote Similarity 0.6898 NPC283207
Remote Similarity 0.6894 NPC164804
Remote Similarity 0.6894 NPC244888
Remote Similarity 0.6894 NPC211413
Remote Similarity 0.6894 NPC68205
Remote Similarity 0.6894 NPC471953
Remote Similarity 0.6894 NPC473309
Remote Similarity 0.6894 NPC471517
Remote Similarity 0.6894 NPC293203
Remote Similarity 0.6894 NPC118683
Remote Similarity 0.6894 NPC214869
Remote Similarity 0.6883 NPC289330
Remote Similarity 0.6883 NPC17388
Remote Similarity 0.6883 NPC160120
Remote Similarity 0.6883 NPC53596
Remote Similarity 0.6883 NPC471308
Remote Similarity 0.6882 NPC16357
Remote Similarity 0.6882 NPC302245
Remote Similarity 0.6882 NPC95426
Remote Similarity 0.6879 NPC212699
Remote Similarity 0.6879 NPC207675
Remote Similarity 0.6875 NPC134360
Remote Similarity 0.6867 NPC110699
Remote Similarity 0.6867 NPC106055
Remote Similarity 0.6865 NPC476202
Remote Similarity 0.6864 NPC274960
Remote Similarity 0.6864 NPC43716
Remote Similarity 0.6864 NPC475719
Remote Similarity 0.6864 NPC101255
Remote Similarity 0.6864 NPC143120
Remote Similarity 0.6864 NPC473909
Remote Similarity 0.6862 NPC206900
Remote Similarity 0.6855 NPC251571
Remote Similarity 0.6852 NPC285078
Remote Similarity 0.6852 NPC313737
Remote Similarity 0.6852 NPC169766
Remote Similarity 0.6852 NPC6854
Remote Similarity 0.6851 NPC88378
Remote Similarity 0.6851 NPC211713
Remote Similarity 0.6848 NPC314656
Remote Similarity 0.6848 NPC314213
Remote Similarity 0.6848 NPC299583
Remote Similarity 0.6848 NPC469831
Remote Similarity 0.6845 NPC139783
Remote Similarity 0.6845 NPC65312
Remote Similarity 0.6842 NPC77359
Remote Similarity 0.6842 NPC256124
Remote Similarity 0.6835 NPC17809
Remote Similarity 0.6835 NPC188022
Remote Similarity 0.6835 NPC81641
Remote Similarity 0.6835 NPC102540
Remote Similarity 0.6835 NPC103420
Remote Similarity 0.6835 NPC285040
Remote Similarity 0.6832 NPC114102
Remote Similarity 0.6832 NPC249425
Remote Similarity 0.6829 NPC35630
Remote Similarity 0.6829 NPC11727
Remote Similarity 0.6829 NPC15109
Remote Similarity 0.6826 NPC472792
Remote Similarity 0.6826 NPC100482
Remote Similarity 0.6826 NPC472791
Remote Similarity 0.6826 NPC277331
Remote Similarity 0.6824 NPC471608
Remote Similarity 0.6824 NPC14468
Remote Similarity 0.6818 NPC163036
Remote Similarity 0.6818 NPC256369
Remote Similarity 0.6816 NPC223077
Remote Similarity 0.6816 NPC195392
Remote Similarity 0.6816 NPC193853
Remote Similarity 0.6816 NPC56887
Remote Similarity 0.6813 NPC274717
Remote Similarity 0.6811 NPC315913
Remote Similarity 0.6811 NPC286119
Remote Similarity 0.6811 NPC195538
Remote Similarity 0.6811 NPC469829
Remote Similarity 0.6811 NPC257269
Remote Similarity 0.681 NPC77196
Remote Similarity 0.681 NPC92805
Remote Similarity 0.681 NPC218530
Remote Similarity 0.6809 NPC275680
Remote Similarity 0.6809 NPC22115
Remote Similarity 0.6807 NPC83289
Remote Similarity 0.6807 NPC212850
Remote Similarity 0.6807 NPC189724
Remote Similarity 0.6805 NPC84684
Remote Similarity 0.6805 NPC208994
Remote Similarity 0.6805 NPC185388
Remote Similarity 0.6805 NPC238216
Remote Similarity 0.6802 NPC265473
Remote Similarity 0.6802 NPC276665
Remote Similarity 0.68 NPC25084
Remote Similarity 0.68 NPC247639
Remote Similarity 0.6798 NPC475393
Remote Similarity 0.6792 NPC283049
Remote Similarity 0.6792 NPC26879
Remote Similarity 0.6792 NPC230479
Remote Similarity 0.6792 NPC50315
Remote Similarity 0.6792 NPC301713
Remote Similarity 0.6792 NPC276212
Remote Similarity 0.6791 NPC469830
Remote Similarity 0.6791 NPC249996
Remote Similarity 0.679 NPC17343
Remote Similarity 0.679 NPC130595
Remote Similarity 0.679 NPC181497
Remote Similarity 0.679 NPC228369
Remote Similarity 0.679 NPC12875
Remote Similarity 0.679 NPC280653
Remote Similarity 0.679 NPC164574
Remote Similarity 0.679 NPC93882
Remote Similarity 0.679 NPC129784
Remote Similarity 0.679 NPC196765
Remote Similarity 0.679 NPC244866
Remote Similarity 0.679 NPC206224

Drug Structure

External Identifiers

TTD   DCL000042
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   60096302
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  538.25
ALogP  -0.1739
MLogP  4.32
XLogP  9.19
HDA  4
HBD  2
Rotatable Bonds  17
TPSA  103.37
RO5 Violation  2