Drug Information

Drug ID:  NPD7654
Drug Name:  AWD-72-011
Molecular Formula:  C32H22N2O8
Canonical SMILES:  COc1c2CCc3c(c2c(c2c1C(=O)c1c(C2=O)cc(c(c1O)C)O)O)c(O)c1c(c3)cnn(c1=O)c1ccccc1
Standard InCHI:  InChI=1S/C32H22N2O8/c1-13-19(35)11-18-23(26(13)36)30(40)25-24(27(18)37)29(39)22-17(31(25)42-2)9-8-14-10-15-12-33-34(16-6-4-3-5-7-16)32(41)21(15)28(38)20(14)22/h3-7,10-12,35-36,38-39H,8-9H2,1-2H3
Standard InCHIKey:  UXLURNOJZSWULC-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7654

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 0.7603 NPC472589
Intermediate Similarity 0.7521 NPC472588
Intermediate Similarity 0.751 NPC302807
Intermediate Similarity 0.7475 NPC472060
Intermediate Similarity 0.7475 NPC470342
Intermediate Similarity 0.7475 NPC472052
Intermediate Similarity 0.7321 NPC477836
Intermediate Similarity 0.7277 NPC66508
Intermediate Similarity 0.7277 NPC226656
Intermediate Similarity 0.7261 NPC469439
Intermediate Similarity 0.7255 NPC324736
Intermediate Similarity 0.722 NPC476506
Intermediate Similarity 0.7188 NPC212123
Intermediate Similarity 0.7184 NPC273467
Intermediate Similarity 0.7184 NPC189552
Intermediate Similarity 0.7177 NPC198075
Intermediate Similarity 0.7176 NPC1820
Intermediate Similarity 0.7174 NPC82056
Intermediate Similarity 0.7162 NPC15987
Intermediate Similarity 0.7162 NPC38964
Intermediate Similarity 0.7149 NPC30749
Intermediate Similarity 0.7136 NPC186325
Intermediate Similarity 0.7136 NPC312993
Intermediate Similarity 0.7131 NPC227033
Intermediate Similarity 0.7129 NPC477835
Intermediate Similarity 0.7119 NPC15406
Intermediate Similarity 0.7114 NPC317567
Intermediate Similarity 0.711 NPC476565
Intermediate Similarity 0.7105 NPC305542
Intermediate Similarity 0.7095 NPC234497
Intermediate Similarity 0.7095 NPC472058
Intermediate Similarity 0.7095 NPC470341
Intermediate Similarity 0.7095 NPC105414
Intermediate Similarity 0.7095 NPC324522
Intermediate Similarity 0.7095 NPC76647
Intermediate Similarity 0.7089 NPC477991
Intermediate Similarity 0.7089 NPC477992
Intermediate Similarity 0.7089 NPC99723
Intermediate Similarity 0.7087 NPC18699
Intermediate Similarity 0.7087 NPC177650
Intermediate Similarity 0.7087 NPC55443
Intermediate Similarity 0.7081 NPC469664
Intermediate Similarity 0.7079 NPC294646
Intermediate Similarity 0.7064 NPC223236
Intermediate Similarity 0.7064 NPC114039
Intermediate Similarity 0.7064 NPC206109
Intermediate Similarity 0.7064 NPC259350
Intermediate Similarity 0.7051 NPC251071
Intermediate Similarity 0.7048 NPC30027
Intermediate Similarity 0.7046 NPC315914
Intermediate Similarity 0.7042 NPC328287
Intermediate Similarity 0.7035 NPC198160
Intermediate Similarity 0.7033 NPC476505
Intermediate Similarity 0.7026 NPC134702
Intermediate Similarity 0.7024 NPC66029
Intermediate Similarity 0.7021 NPC252156
Intermediate Similarity 0.7019 NPC472261
Intermediate Similarity 0.7018 NPC474366
Intermediate Similarity 0.7016 NPC183537
Intermediate Similarity 0.7009 NPC288759
Intermediate Similarity 0.7004 NPC100573
Intermediate Similarity 0.7004 NPC90185
Intermediate Similarity 0.7004 NPC207873
Intermediate Similarity 0.7004 NPC13249
Remote Similarity 0.6996 NPC469689
Remote Similarity 0.6996 NPC471031
Remote Similarity 0.6987 NPC289905
Remote Similarity 0.6987 NPC218303
Remote Similarity 0.6987 NPC316065
Remote Similarity 0.6987 NPC295479
Remote Similarity 0.6987 NPC220241
Remote Similarity 0.6982 NPC234933
Remote Similarity 0.6977 NPC216307
Remote Similarity 0.6971 NPC284495
Remote Similarity 0.6971 NPC90875
Remote Similarity 0.697 NPC148391
Remote Similarity 0.697 NPC298449
Remote Similarity 0.697 NPC176113
Remote Similarity 0.6967 NPC251336
Remote Similarity 0.6967 NPC119134
Remote Similarity 0.6962 NPC285254
Remote Similarity 0.6957 NPC116178
Remote Similarity 0.6947 NPC313112
Remote Similarity 0.6947 NPC301292
Remote Similarity 0.6942 NPC186227
Remote Similarity 0.6942 NPC265624
Remote Similarity 0.6942 NPC215203
Remote Similarity 0.6942 NPC254351
Remote Similarity 0.6942 NPC14606
Remote Similarity 0.6942 NPC52611
Remote Similarity 0.6942 NPC159707
Remote Similarity 0.6942 NPC205026
Remote Similarity 0.6942 NPC150908
Remote Similarity 0.6942 NPC121649
Remote Similarity 0.6942 NPC248739
Remote Similarity 0.6942 NPC100049
Remote Similarity 0.6942 NPC158027
Remote Similarity 0.6938 NPC18380
Remote Similarity 0.6936 NPC7560
Remote Similarity 0.6936 NPC118189
Remote Similarity 0.6934 NPC286230
Remote Similarity 0.6934 NPC253730
Remote Similarity 0.6931 NPC190648
Remote Similarity 0.6931 NPC312929
Remote Similarity 0.6931 NPC245584
Remote Similarity 0.6931 NPC118027
Remote Similarity 0.6931 NPC37709
Remote Similarity 0.6931 NPC56433
Remote Similarity 0.6931 NPC126767
Remote Similarity 0.6931 NPC289042
Remote Similarity 0.6929 NPC316292
Remote Similarity 0.6927 NPC329790
Remote Similarity 0.6926 NPC321166
Remote Similarity 0.6926 NPC217903
Remote Similarity 0.692 NPC473449
Remote Similarity 0.6919 NPC169471
Remote Similarity 0.6919 NPC26386
Remote Similarity 0.6912 NPC470568
Remote Similarity 0.6912 NPC255641
Remote Similarity 0.6912 NPC147735
Remote Similarity 0.6912 NPC290954
Remote Similarity 0.6906 NPC315351
Remote Similarity 0.6906 NPC316412
Remote Similarity 0.6905 NPC15374
Remote Similarity 0.6893 NPC329844
Remote Similarity 0.6893 NPC194593
Remote Similarity 0.6893 NPC303485
Remote Similarity 0.6893 NPC72425
Remote Similarity 0.6893 NPC71061
Remote Similarity 0.6893 NPC324447
Remote Similarity 0.6893 NPC290830
Remote Similarity 0.689 NPC184326
Remote Similarity 0.689 NPC292863
Remote Similarity 0.6889 NPC316164
Remote Similarity 0.6888 NPC233334
Remote Similarity 0.6886 NPC308943
Remote Similarity 0.6884 NPC327005
Remote Similarity 0.688 NPC77878
Remote Similarity 0.6878 NPC470569
Remote Similarity 0.6878 NPC471825
Remote Similarity 0.6875 NPC241263
Remote Similarity 0.6875 NPC263483
Remote Similarity 0.6865 NPC478045
Remote Similarity 0.6864 NPC76478
Remote Similarity 0.6863 NPC329933
Remote Similarity 0.6861 NPC281629
Remote Similarity 0.686 NPC185031
Remote Similarity 0.6857 NPC311740
Remote Similarity 0.6857 NPC137232
Remote Similarity 0.6855 NPC107123
Remote Similarity 0.6853 NPC114468
Remote Similarity 0.6852 NPC300657
Remote Similarity 0.685 NPC129897
Remote Similarity 0.6849 NPC474009
Remote Similarity 0.6847 NPC289223
Remote Similarity 0.6847 NPC34802
Remote Similarity 0.6845 NPC40356
Remote Similarity 0.6845 NPC154683
Remote Similarity 0.6845 NPC175978
Remote Similarity 0.6844 NPC109403
Remote Similarity 0.6844 NPC313274
Remote Similarity 0.6844 NPC314738
Remote Similarity 0.6844 NPC261012
Remote Similarity 0.6842 NPC228654
Remote Similarity 0.6842 NPC51760
Remote Similarity 0.6842 NPC195167
Remote Similarity 0.6842 NPC90497
Remote Similarity 0.684 NPC472057
Remote Similarity 0.684 NPC259757
Remote Similarity 0.684 NPC134637
Remote Similarity 0.684 NPC472051
Remote Similarity 0.6835 NPC114257
Remote Similarity 0.6835 NPC153578
Remote Similarity 0.6835 NPC277710
Remote Similarity 0.6835 NPC299149
Remote Similarity 0.683 NPC17677
Remote Similarity 0.6829 NPC205766
Remote Similarity 0.6827 NPC54830
Remote Similarity 0.6827 NPC56049
Remote Similarity 0.6824 NPC2905
Remote Similarity 0.6822 NPC170101
Remote Similarity 0.682 NPC257269
Remote Similarity 0.6815 NPC124313
Remote Similarity 0.6814 NPC152233
Remote Similarity 0.6813 NPC67401
Remote Similarity 0.6812 NPC95842
Remote Similarity 0.6812 NPC178964
Remote Similarity 0.6812 NPC280530
Remote Similarity 0.6812 NPC222561
Remote Similarity 0.6812 NPC16249
Remote Similarity 0.6812 NPC214632
Remote Similarity 0.6812 NPC208806
Remote Similarity 0.681 NPC84571
Remote Similarity 0.6809 NPC182853
Remote Similarity 0.6805 NPC24019
Remote Similarity 0.6798 NPC137929
Remote Similarity 0.6798 NPC164374
Remote Similarity 0.6798 NPC133156
Remote Similarity 0.6796 NPC111112
Remote Similarity 0.6796 NPC67322

Drug Structure

External Identifiers

TTD   DIB000168
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  562.14
ALogP  -2.3228
MLogP  3.88
XLogP  3.069
HDA  5
HBD  4
Rotatable Bonds  8
TPSA  156.96
RO5 Violation  0