Drug Information

Drug ID:  NPD2127
Drug Name:  DF-1012
Molecular Formula:  C16H20N4O
Canonical SMILES:  CN1C2CCC1CC(C2)N=C(c1c[nH]c2c1cccn2)O
Standard InCHI:  InChI=1S/C16H20N4O/c1-20-11-4-5-12(20)8-10(7-11)19-16(21)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)(H,19,21)
Standard InCHIKey:  STKDYVJHOZZQEH-UHFFFAOYSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2127

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 0.7864 NPC130570
Intermediate Similarity 0.7831 NPC472289
Intermediate Similarity 0.7635 NPC471603
Intermediate Similarity 0.7433 NPC317054
Intermediate Similarity 0.7427 NPC282247
Intermediate Similarity 0.7418 NPC131718
Intermediate Similarity 0.7351 NPC49217
Intermediate Similarity 0.7337 NPC162268
Intermediate Similarity 0.7252 NPC295452
Intermediate Similarity 0.7252 NPC39092
Intermediate Similarity 0.7252 NPC171393
Intermediate Similarity 0.7243 NPC102423
Intermediate Similarity 0.7196 NPC313791
Intermediate Similarity 0.7176 NPC107160
Intermediate Similarity 0.7174 NPC92796
Intermediate Similarity 0.7174 NPC135141
Intermediate Similarity 0.7167 NPC282531
Intermediate Similarity 0.7128 NPC15102
Intermediate Similarity 0.712 NPC212742
Intermediate Similarity 0.7112 NPC41333
Intermediate Similarity 0.7097 NPC124542
Intermediate Similarity 0.7097 NPC59779
Intermediate Similarity 0.7097 NPC471177
Intermediate Similarity 0.709 NPC164664
Intermediate Similarity 0.7065 NPC242209
Intermediate Similarity 0.7053 NPC476686
Intermediate Similarity 0.7053 NPC105758
Intermediate Similarity 0.7053 NPC476688
Intermediate Similarity 0.7049 NPC469760
Intermediate Similarity 0.7049 NPC469763
Intermediate Similarity 0.7049 NPC73952
Intermediate Similarity 0.7049 NPC469765
Intermediate Similarity 0.7049 NPC259644
Intermediate Similarity 0.7049 NPC469786
Intermediate Similarity 0.7049 NPC25008
Intermediate Similarity 0.7037 NPC278874
Intermediate Similarity 0.7033 NPC105818
Intermediate Similarity 0.7033 NPC24678
Intermediate Similarity 0.7032 NPC69843
Intermediate Similarity 0.7026 NPC48938
Intermediate Similarity 0.7011 NPC212376
Intermediate Similarity 0.7011 NPC80597
Intermediate Similarity 0.7011 NPC75540
Intermediate Similarity 0.7011 NPC70922
Intermediate Similarity 0.7011 NPC211572
Intermediate Similarity 0.701 NPC16659
Intermediate Similarity 0.7005 NPC470203
Intermediate Similarity 0.7 NPC477166
Intermediate Similarity 0.7 NPC304187
Intermediate Similarity 0.7 NPC54981
Remote Similarity 0.6995 NPC59269
Remote Similarity 0.6995 NPC265576
Remote Similarity 0.6994 NPC471322
Remote Similarity 0.699 NPC472294
Remote Similarity 0.6986 NPC156003
Remote Similarity 0.6968 NPC476118
Remote Similarity 0.6959 NPC265710
Remote Similarity 0.6952 NPC470204
Remote Similarity 0.6931 NPC471178
Remote Similarity 0.693 NPC250178
Remote Similarity 0.6919 NPC171171
Remote Similarity 0.6916 NPC476041
Remote Similarity 0.6916 NPC304926
Remote Similarity 0.6914 NPC62151
Remote Similarity 0.6907 NPC473380
Remote Similarity 0.6907 NPC240088
Remote Similarity 0.6906 NPC314372
Remote Similarity 0.6906 NPC159856
Remote Similarity 0.6895 NPC160105
Remote Similarity 0.6895 NPC474561
Remote Similarity 0.6895 NPC49954
Remote Similarity 0.6893 NPC469308
Remote Similarity 0.689 NPC166492
Remote Similarity 0.689 NPC473362
Remote Similarity 0.6888 NPC477891
Remote Similarity 0.6882 NPC469785
Remote Similarity 0.6878 NPC97367
Remote Similarity 0.6878 NPC311276
Remote Similarity 0.6875 NPC475070
Remote Similarity 0.686 NPC306397
Remote Similarity 0.686 NPC212125
Remote Similarity 0.6857 NPC314646
Remote Similarity 0.6857 NPC116555
Remote Similarity 0.6857 NPC71238
Remote Similarity 0.6856 NPC203754
Remote Similarity 0.6856 NPC150048
Remote Similarity 0.6845 NPC469762
Remote Similarity 0.6839 NPC208060
Remote Similarity 0.6839 NPC314603
Remote Similarity 0.6832 NPC473342
Remote Similarity 0.6832 NPC324149
Remote Similarity 0.6832 NPC477167
Remote Similarity 0.6825 NPC282231
Remote Similarity 0.6823 NPC194411
Remote Similarity 0.6818 NPC204717
Remote Similarity 0.6816 NPC95783
Remote Similarity 0.6811 NPC469975
Remote Similarity 0.6811 NPC470233
Remote Similarity 0.6809 NPC230869
Remote Similarity 0.6806 NPC98187
Remote Similarity 0.6802 NPC116622
Remote Similarity 0.68 NPC324611
Remote Similarity 0.6796 NPC190296
Remote Similarity 0.6794 NPC473376
Remote Similarity 0.6789 NPC194640
Remote Similarity 0.6788 NPC89562
Remote Similarity 0.6786 NPC176199
Remote Similarity 0.6786 NPC215795
Remote Similarity 0.6784 NPC314002
Remote Similarity 0.6776 NPC143872
Remote Similarity 0.6772 NPC279918
Remote Similarity 0.6771 NPC63751
Remote Similarity 0.6771 NPC317430
Remote Similarity 0.6768 NPC220765
Remote Similarity 0.6763 NPC471313
Remote Similarity 0.6763 NPC471311
Remote Similarity 0.6762 NPC475288
Remote Similarity 0.6757 NPC53947
Remote Similarity 0.6749 NPC99666
Remote Similarity 0.6737 NPC224632
Remote Similarity 0.6737 NPC63109
Remote Similarity 0.6736 NPC222174
Remote Similarity 0.6734 NPC284678
Remote Similarity 0.6721 NPC204141
Remote Similarity 0.6718 NPC37423
Remote Similarity 0.6718 NPC275305
Remote Similarity 0.6716 NPC46580
Remote Similarity 0.6709 NPC150447
Remote Similarity 0.6709 NPC74619
Remote Similarity 0.6705 NPC101165
Remote Similarity 0.6702 NPC40779
Remote Similarity 0.6702 NPC476446
Remote Similarity 0.6702 NPC78375
Remote Similarity 0.6702 NPC469813
Remote Similarity 0.6701 NPC141377
Remote Similarity 0.67 NPC188387
Remote Similarity 0.67 NPC163421
Remote Similarity 0.6699 NPC77555
Remote Similarity 0.6696 NPC21461
Remote Similarity 0.6686 NPC27740
Remote Similarity 0.6685 NPC288838
Remote Similarity 0.6684 NPC201700
Remote Similarity 0.6684 NPC122141
Remote Similarity 0.6684 NPC280852
Remote Similarity 0.6683 NPC321708
Remote Similarity 0.6683 NPC106771
Remote Similarity 0.6683 NPC213629
Remote Similarity 0.6683 NPC303820
Remote Similarity 0.6683 NPC205254
Remote Similarity 0.6683 NPC23420
Remote Similarity 0.6682 NPC320968
Remote Similarity 0.6682 NPC267811
Remote Similarity 0.6667 NPC476116
Remote Similarity 0.6667 NPC272174
Remote Similarity 0.6667 NPC129721
Remote Similarity 0.6667 NPC313730
Remote Similarity 0.6667 NPC103687
Remote Similarity 0.6667 NPC250835
Remote Similarity 0.6667 NPC132631
Remote Similarity 0.6667 NPC131887
Remote Similarity 0.6651 NPC94211
Remote Similarity 0.6651 NPC475935
Remote Similarity 0.6651 NPC52909
Remote Similarity 0.665 NPC184964
Remote Similarity 0.665 NPC96890
Remote Similarity 0.665 NPC68354
Remote Similarity 0.6649 NPC477815
Remote Similarity 0.6647 NPC245244
Remote Similarity 0.6647 NPC146373
Remote Similarity 0.6647 NPC166424
Remote Similarity 0.6637 NPC6215
Remote Similarity 0.6637 NPC323244
Remote Similarity 0.6636 NPC473317
Remote Similarity 0.6633 NPC233936
Remote Similarity 0.6633 NPC144114
Remote Similarity 0.6632 NPC125659
Remote Similarity 0.6632 NPC168702
Remote Similarity 0.6632 NPC34300
Remote Similarity 0.6632 NPC54988
Remote Similarity 0.663 NPC73767
Remote Similarity 0.663 NPC110126
Remote Similarity 0.6622 NPC160666
Remote Similarity 0.6621 NPC48317
Remote Similarity 0.662 NPC477610
Remote Similarity 0.662 NPC314957
Remote Similarity 0.662 NPC476465
Remote Similarity 0.6619 NPC193761
Remote Similarity 0.6617 NPC280290
Remote Similarity 0.6614 NPC141353
Remote Similarity 0.6608 NPC182570
Remote Similarity 0.6608 NPC265605
Remote Similarity 0.6608 NPC48564
Remote Similarity 0.6606 NPC477114
Remote Similarity 0.6593 NPC469779
Remote Similarity 0.6593 NPC469768
Remote Similarity 0.6593 NPC469780
Remote Similarity 0.6593 NPC469761
Remote Similarity 0.6593 NPC469783
Remote Similarity 0.6593 NPC328924
Remote Similarity 0.6593 NPC469784

Drug Structure

External Identifiers

TTD   DIB005572
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  284.16
ALogP  -1.8018
MLogP  2.67
XLogP  2.259
HDA  5
HBD  2
Rotatable Bonds  4
TPSA  64.51
RO5 Violation  0