Drug Information

Drug ID:  NPD5322
Drug Name:  
Molecular Formula:  C22H32N4O4
Canonical SMILES:  OC(=O)C[C@@H](c1cccnc1)N=C([C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)O
Standard InCHI:  InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
Standard InCHIKey:  ABNXKGFLZFSILK-MOPGFXCFSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5322

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 0.7593 NPC65408
Intermediate Similarity 0.7566 NPC293917
Intermediate Similarity 0.7552 NPC473376
Intermediate Similarity 0.7528 NPC110500
Intermediate Similarity 0.7528 NPC203468
Intermediate Similarity 0.7528 NPC149155
Intermediate Similarity 0.75 NPC283219
Intermediate Similarity 0.75 NPC78020
Intermediate Similarity 0.75 NPC248462
Intermediate Similarity 0.7486 NPC267885
Intermediate Similarity 0.7473 NPC117244
Intermediate Similarity 0.7473 NPC473763
Intermediate Similarity 0.7468 NPC471311
Intermediate Similarity 0.7468 NPC471313
Intermediate Similarity 0.7459 NPC213629
Intermediate Similarity 0.7459 NPC321708
Intermediate Similarity 0.7453 NPC322488
Intermediate Similarity 0.745 NPC281049
Intermediate Similarity 0.7446 NPC94752
Intermediate Similarity 0.7446 NPC235684
Intermediate Similarity 0.7432 NPC228835
Intermediate Similarity 0.743 NPC469938
Intermediate Similarity 0.7429 NPC78375
Intermediate Similarity 0.7429 NPC469813
Intermediate Similarity 0.7429 NPC476446
Intermediate Similarity 0.7405 NPC17059
Intermediate Similarity 0.7403 NPC248041
Intermediate Similarity 0.7403 NPC126709
Intermediate Similarity 0.7398 NPC478158
Intermediate Similarity 0.7374 NPC477976
Intermediate Similarity 0.7374 NPC75634
Intermediate Similarity 0.7348 NPC14113
Intermediate Similarity 0.7348 NPC84827
Intermediate Similarity 0.7348 NPC145885
Intermediate Similarity 0.7342 NPC245244
Intermediate Similarity 0.7342 NPC146373
Intermediate Similarity 0.7342 NPC166424
Intermediate Similarity 0.733 NPC171317
Intermediate Similarity 0.733 NPC52557
Intermediate Similarity 0.7308 NPC213468
Intermediate Similarity 0.73 NPC478157
Intermediate Similarity 0.7296 NPC54420
Intermediate Similarity 0.7284 NPC324611
Intermediate Similarity 0.7273 NPC175474
Intermediate Similarity 0.7258 NPC62749
Intermediate Similarity 0.7253 NPC111275
Intermediate Similarity 0.725 NPC54744
Intermediate Similarity 0.7247 NPC160105
Intermediate Similarity 0.7246 NPC476491
Intermediate Similarity 0.7222 NPC162860
Intermediate Similarity 0.7219 NPC472323
Intermediate Similarity 0.7213 NPC11126
Intermediate Similarity 0.7213 NPC55772
Intermediate Similarity 0.7212 NPC29702
Intermediate Similarity 0.7191 NPC471178
Intermediate Similarity 0.7184 NPC64216
Intermediate Similarity 0.7182 NPC314603
Intermediate Similarity 0.7179 NPC476874
Intermediate Similarity 0.7166 NPC478077
Intermediate Similarity 0.7158 NPC64436
Intermediate Similarity 0.715 NPC473640
Intermediate Similarity 0.7135 NPC245916
Intermediate Similarity 0.7128 NPC475506
Intermediate Similarity 0.7104 NPC476419
Intermediate Similarity 0.7097 NPC143533
Intermediate Similarity 0.7095 NPC477975
Intermediate Similarity 0.7092 NPC155143
Intermediate Similarity 0.7081 NPC15840
Intermediate Similarity 0.7079 NPC471177
Intermediate Similarity 0.7079 NPC124542
Intermediate Similarity 0.7079 NPC59779
Intermediate Similarity 0.7076 NPC167400
Intermediate Similarity 0.7073 NPC471322
Intermediate Similarity 0.7066 NPC471312
Intermediate Similarity 0.7065 NPC72956
Intermediate Similarity 0.7065 NPC15573
Intermediate Similarity 0.7065 NPC183662
Intermediate Similarity 0.7065 NPC217372
Intermediate Similarity 0.7063 NPC27740
Intermediate Similarity 0.7056 NPC474561
Intermediate Similarity 0.7056 NPC49954
Intermediate Similarity 0.7055 NPC476131
Intermediate Similarity 0.7055 NPC475105
Intermediate Similarity 0.7055 NPC329896
Intermediate Similarity 0.7055 NPC475090
Intermediate Similarity 0.7053 NPC329858
Intermediate Similarity 0.7053 NPC314333
Intermediate Similarity 0.7041 NPC300183
Intermediate Similarity 0.7033 NPC319232
Intermediate Similarity 0.7033 NPC24370
Intermediate Similarity 0.703 NPC6865
Intermediate Similarity 0.703 NPC153980
Intermediate Similarity 0.7029 NPC312860
Intermediate Similarity 0.7027 NPC219336
Intermediate Similarity 0.7026 NPC100321
Intermediate Similarity 0.7024 NPC477714
Intermediate Similarity 0.7017 NPC63751
Intermediate Similarity 0.7012 NPC69914
Intermediate Similarity 0.701 NPC262898
Intermediate Similarity 0.7005 NPC193761
Intermediate Similarity 0.7005 NPC327373
Intermediate Similarity 0.7 NPC111602
Intermediate Similarity 0.7 NPC102338
Intermediate Similarity 0.7 NPC196251
Intermediate Similarity 0.7 NPC63199
Remote Similarity 0.6995 NPC202812
Remote Similarity 0.6995 NPC20593
Remote Similarity 0.6994 NPC89490
Remote Similarity 0.6989 NPC263455
Remote Similarity 0.6984 NPC315555
Remote Similarity 0.6976 NPC477715
Remote Similarity 0.6974 NPC50503
Remote Similarity 0.6968 NPC472119
Remote Similarity 0.6965 NPC107077
Remote Similarity 0.6965 NPC472070
Remote Similarity 0.6965 NPC223791
Remote Similarity 0.6961 NPC41717
Remote Similarity 0.6959 NPC179701
Remote Similarity 0.6957 NPC476322
Remote Similarity 0.6952 NPC71037
Remote Similarity 0.6946 NPC471193
Remote Similarity 0.6946 NPC471194
Remote Similarity 0.6944 NPC474217
Remote Similarity 0.694 NPC273532
Remote Similarity 0.6939 NPC160127
Remote Similarity 0.6939 NPC50997
Remote Similarity 0.6933 NPC306397
Remote Similarity 0.6932 NPC469763
Remote Similarity 0.6932 NPC469765
Remote Similarity 0.6932 NPC469786
Remote Similarity 0.6932 NPC25008
Remote Similarity 0.6932 NPC73952
Remote Similarity 0.6932 NPC259644
Remote Similarity 0.6932 NPC469760
Remote Similarity 0.6931 NPC99939
Remote Similarity 0.6931 NPC308931
Remote Similarity 0.6927 NPC279918
Remote Similarity 0.6927 NPC177996
Remote Similarity 0.6927 NPC471192
Remote Similarity 0.6927 NPC147983
Remote Similarity 0.6923 NPC272483
Remote Similarity 0.6919 NPC472069
Remote Similarity 0.6919 NPC230085
Remote Similarity 0.6919 NPC472062
Remote Similarity 0.6919 NPC471323
Remote Similarity 0.6919 NPC472063
Remote Similarity 0.6919 NPC159630
Remote Similarity 0.691 NPC469762
Remote Similarity 0.691 NPC213914
Remote Similarity 0.6904 NPC79129
Remote Similarity 0.6904 NPC195461
Remote Similarity 0.6904 NPC49196
Remote Similarity 0.6904 NPC249150
Remote Similarity 0.6904 NPC81654
Remote Similarity 0.6904 NPC313985
Remote Similarity 0.6902 NPC472123
Remote Similarity 0.6902 NPC161861
Remote Similarity 0.6898 NPC91179
Remote Similarity 0.6897 NPC105811
Remote Similarity 0.6897 NPC477974
Remote Similarity 0.6893 NPC70922
Remote Similarity 0.6893 NPC75540
Remote Similarity 0.6893 NPC209362
Remote Similarity 0.6893 NPC212376
Remote Similarity 0.6893 NPC80597
Remote Similarity 0.6893 NPC211572
Remote Similarity 0.6889 NPC282231
Remote Similarity 0.6889 NPC71079
Remote Similarity 0.6882 NPC59269
Remote Similarity 0.6879 NPC467188
Remote Similarity 0.6878 NPC165495
Remote Similarity 0.6878 NPC313640
Remote Similarity 0.6878 NPC207851
Remote Similarity 0.6878 NPC477003
Remote Similarity 0.6868 NPC98187
Remote Similarity 0.6868 NPC56233
Remote Similarity 0.6866 NPC477065
Remote Similarity 0.6863 NPC75726
Remote Similarity 0.6863 NPC31385
Remote Similarity 0.6863 NPC110602
Remote Similarity 0.686 NPC473310
Remote Similarity 0.6854 NPC469785
Remote Similarity 0.6853 NPC103361
Remote Similarity 0.6853 NPC241024
Remote Similarity 0.6842 NPC280290
Remote Similarity 0.6837 NPC323752
Remote Similarity 0.6837 NPC227582
Remote Similarity 0.6836 NPC251391
Remote Similarity 0.6832 NPC329825
Remote Similarity 0.6829 NPC234078
Remote Similarity 0.6829 NPC229348
Remote Similarity 0.6829 NPC221100
Remote Similarity 0.6829 NPC212125
Remote Similarity 0.6828 NPC150048
Remote Similarity 0.6828 NPC203754
Remote Similarity 0.6827 NPC315804
Remote Similarity 0.6827 NPC313804
Remote Similarity 0.6825 NPC472110
Remote Similarity 0.6825 NPC472109
Remote Similarity 0.6825 NPC322043

Drug Structure

External Identifiers

TTD   DNC003876
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   216231
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  416.24
ALogP  -2.2267
MLogP  3
XLogP  1.038
HDA  8
HBD  3
Rotatable Bonds  11
TPSA  115.12
RO5 Violation  0