Drug Information

Drug ID:  NPD3014
Drug Name:  
Molecular Formula:  C18H22N4O2
Canonical SMILES:  OC(=N)c1c[nH]c2c(c1NC1[C@@H]3CC4C[C@H]1CC(C3)(C4)O)ccn2
Standard InCHI:  InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14?,18?
Standard InCHIKey:  DREIJXJRTLTGJC-JQCLMNFQSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3014

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 0.8462 NPC130570
Intermediate Similarity 0.781 NPC471603
Intermediate Similarity 0.75 NPC171393
Intermediate Similarity 0.75 NPC295452
Intermediate Similarity 0.7475 NPC472289
Intermediate Similarity 0.7366 NPC99666
Intermediate Similarity 0.7361 NPC282247
Intermediate Similarity 0.7353 NPC95783
Intermediate Similarity 0.7344 NPC131718
Intermediate Similarity 0.7311 NPC475070
Intermediate Similarity 0.7309 NPC132631
Intermediate Similarity 0.7309 NPC103687
Intermediate Similarity 0.7273 NPC39092
Intermediate Similarity 0.7273 NPC265576
Intermediate Similarity 0.726 NPC242209
Intermediate Similarity 0.7245 NPC63751
Intermediate Similarity 0.7241 NPC314002
Intermediate Similarity 0.7228 NPC220765
Intermediate Similarity 0.7225 NPC77555
Intermediate Similarity 0.7206 NPC171171
Intermediate Similarity 0.72 NPC59269
Intermediate Similarity 0.7194 NPC49954
Intermediate Similarity 0.7194 NPC474561
Intermediate Similarity 0.7194 NPC160105
Intermediate Similarity 0.7192 NPC204717
Intermediate Similarity 0.7179 NPC102423
Intermediate Similarity 0.7178 NPC477891
Intermediate Similarity 0.7157 NPC15102
Intermediate Similarity 0.7143 NPC5145
Intermediate Similarity 0.7136 NPC314603
Intermediate Similarity 0.7129 NPC133366
Intermediate Similarity 0.7124 NPC6215
Intermediate Similarity 0.7116 NPC475288
Intermediate Similarity 0.7115 NPC477166
Intermediate Similarity 0.7115 NPC477167
Intermediate Similarity 0.7115 NPC473342
Intermediate Similarity 0.7115 NPC304187
Intermediate Similarity 0.7114 NPC184964
Intermediate Similarity 0.7104 NPC476041
Intermediate Similarity 0.7104 NPC304926
Intermediate Similarity 0.7087 NPC46580
Intermediate Similarity 0.7083 NPC166492
Intermediate Similarity 0.7083 NPC473362
Intermediate Similarity 0.7077 NPC279918
Intermediate Similarity 0.7059 NPC48938
Intermediate Similarity 0.7054 NPC473317
Intermediate Similarity 0.7054 NPC63109
Intermediate Similarity 0.7051 NPC314957
Intermediate Similarity 0.705 NPC313791
Intermediate Similarity 0.705 NPC208060
Intermediate Similarity 0.7041 NPC282231
Intermediate Similarity 0.7035 NPC164664
Intermediate Similarity 0.7033 NPC324149
Intermediate Similarity 0.701 NPC144114
Intermediate Similarity 0.701 NPC233936
Intermediate Similarity 0.7005 NPC317030
Intermediate Similarity 0.7005 NPC194640
Intermediate Similarity 0.7005 NPC162268
Intermediate Similarity 0.7 NPC476686
Intermediate Similarity 0.7 NPC476688
Intermediate Similarity 0.7 NPC474177
Intermediate Similarity 0.7 NPC105758
Remote Similarity 0.699 NPC163421
Remote Similarity 0.699 NPC188387
Remote Similarity 0.6987 NPC69843
Remote Similarity 0.6981 NPC156704
Remote Similarity 0.6972 NPC477111
Remote Similarity 0.6972 NPC476465
Remote Similarity 0.6968 NPC477610
Remote Similarity 0.6963 NPC249040
Remote Similarity 0.6961 NPC300688
Remote Similarity 0.696 NPC125597
Remote Similarity 0.6959 NPC477113
Remote Similarity 0.6957 NPC474707
Remote Similarity 0.6955 NPC74619
Remote Similarity 0.6951 NPC477114
Remote Similarity 0.695 NPC194411
Remote Similarity 0.6946 NPC151939
Remote Similarity 0.6943 NPC156003
Remote Similarity 0.6939 NPC230869
Remote Similarity 0.6937 NPC250835
Remote Similarity 0.6935 NPC49217
Remote Similarity 0.6935 NPC54988
Remote Similarity 0.6935 NPC98187
Remote Similarity 0.6931 NPC189812
Remote Similarity 0.6931 NPC317054
Remote Similarity 0.6931 NPC329688
Remote Similarity 0.6923 NPC204565
Remote Similarity 0.6923 NPC254762
Remote Similarity 0.6919 NPC307963
Remote Similarity 0.6919 NPC311276
Remote Similarity 0.6912 NPC176199
Remote Similarity 0.6912 NPC215795
Remote Similarity 0.6907 NPC469786
Remote Similarity 0.6907 NPC259644
Remote Similarity 0.6907 NPC469765
Remote Similarity 0.6907 NPC25008
Remote Similarity 0.6907 NPC73952
Remote Similarity 0.6907 NPC469760
Remote Similarity 0.6907 NPC469763
Remote Similarity 0.6906 NPC477110
Remote Similarity 0.6906 NPC251936
Remote Similarity 0.69 NPC278874
Remote Similarity 0.69 NPC201700
Remote Similarity 0.6898 NPC193761
Remote Similarity 0.6897 NPC203754
Remote Similarity 0.6897 NPC150048
Remote Similarity 0.6893 NPC19679
Remote Similarity 0.689 NPC173028
Remote Similarity 0.689 NPC65215
Remote Similarity 0.6889 NPC48317
Remote Similarity 0.6888 NPC469762
Remote Similarity 0.6884 NPC315491
Remote Similarity 0.6884 NPC45459
Remote Similarity 0.6883 NPC476451
Remote Similarity 0.6878 NPC54981
Remote Similarity 0.6872 NPC75540
Remote Similarity 0.6872 NPC80597
Remote Similarity 0.6872 NPC212376
Remote Similarity 0.6872 NPC211572
Remote Similarity 0.6872 NPC70922
Remote Similarity 0.6869 NPC470203
Remote Similarity 0.6864 NPC476116
Remote Similarity 0.6863 NPC68354
Remote Similarity 0.6853 NPC135141
Remote Similarity 0.6853 NPC92796
Remote Similarity 0.6851 NPC41679
Remote Similarity 0.6847 NPC37423
Remote Similarity 0.6847 NPC275305
Remote Similarity 0.6844 NPC473310
Remote Similarity 0.6837 NPC469785
Remote Similarity 0.6835 NPC470500
Remote Similarity 0.6834 NPC97367
Remote Similarity 0.6828 NPC471506
Remote Similarity 0.6827 NPC476319
Remote Similarity 0.6826 NPC107160
Remote Similarity 0.6822 NPC232130
Remote Similarity 0.6818 NPC470204
Remote Similarity 0.6816 NPC317430
Remote Similarity 0.6814 NPC250178
Remote Similarity 0.681 NPC321708
Remote Similarity 0.6808 NPC326634
Remote Similarity 0.6804 NPC24678
Remote Similarity 0.6804 NPC105818
Remote Similarity 0.6802 NPC212742
Remote Similarity 0.6802 NPC208284
Remote Similarity 0.6802 NPC72956
Remote Similarity 0.68 NPC41333
Remote Similarity 0.68 NPC471178
Remote Similarity 0.6793 NPC81175
Remote Similarity 0.6784 NPC224632
Remote Similarity 0.6783 NPC2497
Remote Similarity 0.678 NPC96890
Remote Similarity 0.678 NPC248454
Remote Similarity 0.6779 NPC472294
Remote Similarity 0.6777 NPC76748
Remote Similarity 0.6776 NPC251090
Remote Similarity 0.6774 NPC469308
Remote Similarity 0.6771 NPC159856
Remote Similarity 0.6771 NPC153980
Remote Similarity 0.6771 NPC6865
Remote Similarity 0.6771 NPC128084
Remote Similarity 0.677 NPC477609
Remote Similarity 0.6767 NPC116622
Remote Similarity 0.6758 NPC285558
Remote Similarity 0.6758 NPC473376
Remote Similarity 0.6758 NPC470505
Remote Similarity 0.6756 NPC469928
Remote Similarity 0.6753 NPC282531
Remote Similarity 0.6753 NPC476492
Remote Similarity 0.675 NPC40779
Remote Similarity 0.6749 NPC89562
Remote Similarity 0.6748 NPC213468
Remote Similarity 0.6745 NPC92111
Remote Similarity 0.6744 NPC229332
Remote Similarity 0.6742 NPC71238
Remote Similarity 0.6741 NPC475602
Remote Similarity 0.6741 NPC266931
Remote Similarity 0.674 NPC193267
Remote Similarity 0.674 NPC213530
Remote Similarity 0.6739 NPC476818
Remote Similarity 0.673 NPC32771
Remote Similarity 0.673 NPC296527
Remote Similarity 0.6728 NPC213308
Remote Similarity 0.6728 NPC303820
Remote Similarity 0.6728 NPC205254
Remote Similarity 0.6728 NPC23420
Remote Similarity 0.6728 NPC106771
Remote Similarity 0.6726 NPC320968
Remote Similarity 0.6724 NPC477608
Remote Similarity 0.6724 NPC477607
Remote Similarity 0.6716 NPC472123
Remote Similarity 0.6716 NPC34508
Remote Similarity 0.6714 NPC235684
Remote Similarity 0.6713 NPC131887
Remote Similarity 0.6713 NPC192315
Remote Similarity 0.6712 NPC80596
Remote Similarity 0.67 NPC471177
Remote Similarity 0.67 NPC59779
Remote Similarity 0.67 NPC124542

Drug Structure

External Identifiers

TTD   DIB009252
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   57928403
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  326.17
ALogP  -2.3243
MLogP  2.78
XLogP  2.419
HDA  6
HBD  5
Rotatable Bonds  5
TPSA  105.02
RO5 Violation  0