Drug Information

Drug ID:  NPD3962
Drug Name:  C-1311
Molecular Formula:  C20H22N4O2
Canonical SMILES:  CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC
Standard InCHI:  InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
Standard InCHIKey:  CUNDRHORZHFPLY-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3962

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 0.8 NPC74619
Intermediate Similarity 0.7814 NPC63109
Intermediate Similarity 0.7773 NPC469727
Intermediate Similarity 0.7759 NPC295452
Intermediate Similarity 0.7759 NPC171393
Intermediate Similarity 0.7722 NPC207686
Intermediate Similarity 0.7574 NPC130570
Intermediate Similarity 0.7543 NPC27041
Intermediate Similarity 0.752 NPC178858
Intermediate Similarity 0.7447 NPC276657
Intermediate Similarity 0.7435 NPC309845
Intermediate Similarity 0.7425 NPC322064
Intermediate Similarity 0.7425 NPC62995
Intermediate Similarity 0.7423 NPC77101
Intermediate Similarity 0.7398 NPC39092
Intermediate Similarity 0.7386 NPC477112
Intermediate Similarity 0.7336 NPC477549
Intermediate Similarity 0.7333 NPC157931
Intermediate Similarity 0.7306 NPC476341
Intermediate Similarity 0.7296 NPC219087
Intermediate Similarity 0.7293 NPC475070
Intermediate Similarity 0.7273 NPC171787
Intermediate Similarity 0.7257 NPC474916
Intermediate Similarity 0.7238 NPC220851
Intermediate Similarity 0.7224 NPC97902
Intermediate Similarity 0.7215 NPC243058
Intermediate Similarity 0.7212 NPC90229
Intermediate Similarity 0.7205 NPC211813
Intermediate Similarity 0.7194 NPC179896
Intermediate Similarity 0.719 NPC257851
Intermediate Similarity 0.7182 NPC203635
Intermediate Similarity 0.7155 NPC243850
Intermediate Similarity 0.7155 NPC270918
Intermediate Similarity 0.7149 NPC103687
Intermediate Similarity 0.7149 NPC132631
Intermediate Similarity 0.7143 NPC279189
Intermediate Similarity 0.7143 NPC200553
Intermediate Similarity 0.7143 NPC472259
Intermediate Similarity 0.7124 NPC116555
Intermediate Similarity 0.7119 NPC282247
Intermediate Similarity 0.7117 NPC90415
Intermediate Similarity 0.7113 NPC74360
Intermediate Similarity 0.7113 NPC48317
Intermediate Similarity 0.7111 NPC272458
Intermediate Similarity 0.7101 NPC267811
Intermediate Similarity 0.7082 NPC53344
Intermediate Similarity 0.7076 NPC471603
Intermediate Similarity 0.7068 NPC41679
Intermediate Similarity 0.7061 NPC116622
Intermediate Similarity 0.7061 NPC78767
Intermediate Similarity 0.7061 NPC473814
Intermediate Similarity 0.7056 NPC162002
Intermediate Similarity 0.7032 NPC219848
Intermediate Similarity 0.7028 NPC184225
Intermediate Similarity 0.7016 NPC174489
Intermediate Similarity 0.7004 NPC110182
Intermediate Similarity 0.7 NPC101350
Intermediate Similarity 0.7 NPC256268
Remote Similarity 0.6996 NPC208522
Remote Similarity 0.6996 NPC229893
Remote Similarity 0.6992 NPC5145
Remote Similarity 0.6987 NPC469928
Remote Similarity 0.698 NPC63971
Remote Similarity 0.698 NPC91868
Remote Similarity 0.6974 NPC93390
Remote Similarity 0.697 NPC213308
Remote Similarity 0.6962 NPC9894
Remote Similarity 0.696 NPC324149
Remote Similarity 0.696 NPC26641
Remote Similarity 0.696 NPC99666
Remote Similarity 0.696 NPC235685
Remote Similarity 0.6958 NPC304926
Remote Similarity 0.6958 NPC476041
Remote Similarity 0.6953 NPC476098
Remote Similarity 0.6951 NPC471762
Remote Similarity 0.6948 NPC182222
Remote Similarity 0.6946 NPC237740
Remote Similarity 0.6942 NPC323969
Remote Similarity 0.6933 NPC6865
Remote Similarity 0.6933 NPC153980
Remote Similarity 0.6913 NPC156704
Remote Similarity 0.6909 NPC471743
Remote Similarity 0.6907 NPC477111
Remote Similarity 0.6905 NPC37152
Remote Similarity 0.6897 NPC315491
Remote Similarity 0.6897 NPC45459
Remote Similarity 0.6891 NPC72956
Remote Similarity 0.6889 NPC171171
Remote Similarity 0.6878 NPC61038
Remote Similarity 0.6872 NPC14686
Remote Similarity 0.6867 NPC328924
Remote Similarity 0.6867 NPC49547
Remote Similarity 0.6864 NPC183777
Remote Similarity 0.6861 NPC144114
Remote Similarity 0.6861 NPC477891
Remote Similarity 0.6858 NPC254762
Remote Similarity 0.6857 NPC122436
Remote Similarity 0.6851 NPC314648
Remote Similarity 0.6844 NPC314002
Remote Similarity 0.6842 NPC323244
Remote Similarity 0.6842 NPC478078
Remote Similarity 0.684 NPC77555
Remote Similarity 0.684 NPC74153
Remote Similarity 0.6833 NPC250448
Remote Similarity 0.6831 NPC269270
Remote Similarity 0.6831 NPC250178
Remote Similarity 0.6828 NPC472289
Remote Similarity 0.6826 NPC276517
Remote Similarity 0.6822 NPC477113
Remote Similarity 0.6815 NPC66777
Remote Similarity 0.6809 NPC53144
Remote Similarity 0.6809 NPC200836
Remote Similarity 0.6809 NPC218388
Remote Similarity 0.6804 NPC164664
Remote Similarity 0.6803 NPC472099
Remote Similarity 0.6801 NPC45048
Remote Similarity 0.68 NPC204717
Remote Similarity 0.6798 NPC30540
Remote Similarity 0.6793 NPC193238
Remote Similarity 0.6792 NPC471194
Remote Similarity 0.6792 NPC471193
Remote Similarity 0.6784 NPC278434
Remote Similarity 0.6784 NPC473312
Remote Similarity 0.6783 NPC45850
Remote Similarity 0.6781 NPC81535
Remote Similarity 0.6778 NPC471304
Remote Similarity 0.6777 NPC471192
Remote Similarity 0.6776 NPC473317
Remote Similarity 0.6774 NPC187145
Remote Similarity 0.6774 NPC74575
Remote Similarity 0.6766 NPC57398
Remote Similarity 0.6765 NPC279589
Remote Similarity 0.6765 NPC82548
Remote Similarity 0.6763 NPC207866
Remote Similarity 0.676 NPC119006
Remote Similarity 0.6759 NPC15801
Remote Similarity 0.6757 NPC51854
Remote Similarity 0.6756 NPC220765
Remote Similarity 0.6756 NPC53534
Remote Similarity 0.6752 NPC249040
Remote Similarity 0.6751 NPC175602
Remote Similarity 0.675 NPC242923
Remote Similarity 0.6747 NPC156003
Remote Similarity 0.6742 NPC208060
Remote Similarity 0.6739 NPC477633
Remote Similarity 0.6737 NPC223427
Remote Similarity 0.6736 NPC476116
Remote Similarity 0.6735 NPC272174
Remote Similarity 0.6733 NPC132329
Remote Similarity 0.6733 NPC267078
Remote Similarity 0.6733 NPC935
Remote Similarity 0.6732 NPC160898
Remote Similarity 0.6723 NPC314297
Remote Similarity 0.6723 NPC315545
Remote Similarity 0.6721 NPC264285
Remote Similarity 0.6718 NPC303374
Remote Similarity 0.6718 NPC9729
Remote Similarity 0.671 NPC473821
Remote Similarity 0.6709 NPC470500
Remote Similarity 0.6709 NPC476167
Remote Similarity 0.6707 NPC6215
Remote Similarity 0.6706 NPC474357
Remote Similarity 0.6694 NPC125597
Remote Similarity 0.6693 NPC28945
Remote Similarity 0.6693 NPC142385
Remote Similarity 0.6692 NPC472067
Remote Similarity 0.6692 NPC472066
Remote Similarity 0.6692 NPC478083
Remote Similarity 0.6692 NPC472031
Remote Similarity 0.6681 NPC313345
Remote Similarity 0.6681 NPC315638
Remote Similarity 0.6681 NPC313796
Remote Similarity 0.6681 NPC314855
Remote Similarity 0.668 NPC293151
Remote Similarity 0.668 NPC294375
Remote Similarity 0.6667 NPC192315
Remote Similarity 0.6667 NPC132385
Remote Similarity 0.6667 NPC17273
Remote Similarity 0.6667 NPC135601
Remote Similarity 0.6667 NPC24370
Remote Similarity 0.6667 NPC141612
Remote Similarity 0.6667 NPC319232
Remote Similarity 0.6654 NPC35042
Remote Similarity 0.6653 NPC88008
Remote Similarity 0.6653 NPC322482
Remote Similarity 0.6653 NPC471944
Remote Similarity 0.6653 NPC326363
Remote Similarity 0.6652 NPC184964
Remote Similarity 0.6642 NPC478006
Remote Similarity 0.664 NPC60621
Remote Similarity 0.664 NPC474896
Remote Similarity 0.6639 NPC85273
Remote Similarity 0.6639 NPC314834
Remote Similarity 0.6639 NPC477110
Remote Similarity 0.6639 NPC470020
Remote Similarity 0.6639 NPC330009
Remote Similarity 0.6638 NPC326422
Remote Similarity 0.6638 NPC280714
Remote Similarity 0.663 NPC314222
Remote Similarity 0.663 NPC196449

Drug Structure

External Identifiers

TTD   DNC010754
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918316
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  350.17
ALogP  -0.3895
MLogP  3
XLogP  2.179
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  69.87
RO5 Violation  0