Drug Information

Drug ID:  NPD7050
Drug Name:  
Molecular Formula:  C28H32N4O3
Canonical SMILES:  C1/C=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nc(c3cc(CO1)ccc3)ccn2
Standard InCHI:  InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3-
Standard InCHIKey:  HWXVIOGONBBTBY-ARJAWSKDSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7050

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 0.7671 NPC208284
Intermediate Similarity 0.7647 NPC56271
Intermediate Similarity 0.7611 NPC130570
Intermediate Similarity 0.7521 NPC30540
Intermediate Similarity 0.75 NPC180504
Intermediate Similarity 0.7489 NPC160666
Intermediate Similarity 0.7455 NPC476465
Intermediate Similarity 0.7406 NPC92111
Intermediate Similarity 0.7373 NPC176538
Intermediate Similarity 0.7358 NPC76748
Intermediate Similarity 0.7336 NPC307963
Intermediate Similarity 0.7318 NPC285558
Intermediate Similarity 0.7311 NPC296527
Intermediate Similarity 0.7301 NPC170114
Intermediate Similarity 0.7284 NPC187145
Intermediate Similarity 0.7269 NPC251090
Intermediate Similarity 0.7257 NPC470549
Intermediate Similarity 0.7253 NPC314954
Intermediate Similarity 0.723 NPC472289
Intermediate Similarity 0.7215 NPC121772
Intermediate Similarity 0.7215 NPC19872
Intermediate Similarity 0.7215 NPC315957
Intermediate Similarity 0.7215 NPC329793
Intermediate Similarity 0.7212 NPC478074
Intermediate Similarity 0.72 NPC242923
Intermediate Similarity 0.7197 NPC471614
Intermediate Similarity 0.7195 NPC162484
Intermediate Similarity 0.7189 NPC13880
Intermediate Similarity 0.7168 NPC471603
Intermediate Similarity 0.7167 NPC132631
Intermediate Similarity 0.7167 NPC103687
Intermediate Similarity 0.7137 NPC295452
Intermediate Similarity 0.7137 NPC171393
Intermediate Similarity 0.7123 NPC72211
Intermediate Similarity 0.7117 NPC245816
Intermediate Similarity 0.7117 NPC476138
Intermediate Similarity 0.7117 NPC475774
Intermediate Similarity 0.7111 NPC201697
Intermediate Similarity 0.7104 NPC232727
Intermediate Similarity 0.7093 NPC26679
Intermediate Similarity 0.7093 NPC94157
Intermediate Similarity 0.7091 NPC287437
Intermediate Similarity 0.7089 NPC469554
Intermediate Similarity 0.7085 NPC16452
Intermediate Similarity 0.7085 NPC36229
Intermediate Similarity 0.7085 NPC476581
Intermediate Similarity 0.708 NPC167860
Intermediate Similarity 0.708 NPC5145
Intermediate Similarity 0.708 NPC123976
Intermediate Similarity 0.708 NPC471304
Intermediate Similarity 0.708 NPC11464
Intermediate Similarity 0.7078 NPC267928
Intermediate Similarity 0.7067 NPC82548
Intermediate Similarity 0.7061 NPC476287
Intermediate Similarity 0.7061 NPC162530
Intermediate Similarity 0.7061 NPC266931
Intermediate Similarity 0.7059 NPC329747
Intermediate Similarity 0.7056 NPC308906
Intermediate Similarity 0.7056 NPC250178
Intermediate Similarity 0.7051 NPC133140
Intermediate Similarity 0.7051 NPC195268
Intermediate Similarity 0.7046 NPC475253
Intermediate Similarity 0.7037 NPC477806
Intermediate Similarity 0.7037 NPC477805
Intermediate Similarity 0.7037 NPC477796
Intermediate Similarity 0.7037 NPC477795
Intermediate Similarity 0.7035 NPC174672
Intermediate Similarity 0.7033 NPC472067
Intermediate Similarity 0.7033 NPC472066
Intermediate Similarity 0.7033 NPC472031
Intermediate Similarity 0.7032 NPC70259
Intermediate Similarity 0.702 NPC472068
Intermediate Similarity 0.7018 NPC296482
Intermediate Similarity 0.7018 NPC48353
Intermediate Similarity 0.7018 NPC251160
Intermediate Similarity 0.7018 NPC53069
Intermediate Similarity 0.7018 NPC202768
Intermediate Similarity 0.7014 NPC476582
Intermediate Similarity 0.7014 NPC4071
Intermediate Similarity 0.7014 NPC476578
Intermediate Similarity 0.7009 NPC264166
Intermediate Similarity 0.7009 NPC274291
Intermediate Similarity 0.7009 NPC329708
Intermediate Similarity 0.7009 NPC118832
Intermediate Similarity 0.7009 NPC47059
Intermediate Similarity 0.7009 NPC165349
Intermediate Similarity 0.7009 NPC475070
Intermediate Similarity 0.7004 NPC290689
Intermediate Similarity 0.7 NPC477110
Remote Similarity 0.6996 NPC39092
Remote Similarity 0.6996 NPC310118
Remote Similarity 0.6995 NPC176127
Remote Similarity 0.6991 NPC477111
Remote Similarity 0.6986 NPC131017
Remote Similarity 0.6986 NPC43787
Remote Similarity 0.6986 NPC205934
Remote Similarity 0.6983 NPC193267
Remote Similarity 0.6983 NPC213530
Remote Similarity 0.6982 NPC234197
Remote Similarity 0.6982 NPC477019
Remote Similarity 0.6979 NPC125597
Remote Similarity 0.6978 NPC472111
Remote Similarity 0.6978 NPC470164
Remote Similarity 0.6978 NPC323345
Remote Similarity 0.6972 NPC99666
Remote Similarity 0.696 NPC185782
Remote Similarity 0.6958 NPC24802
Remote Similarity 0.6955 NPC242209
Remote Similarity 0.6955 NPC194967
Remote Similarity 0.6953 NPC477533
Remote Similarity 0.6953 NPC132642
Remote Similarity 0.6951 NPC31930
Remote Similarity 0.6947 NPC193777
Remote Similarity 0.6947 NPC313189
Remote Similarity 0.6946 NPC101543
Remote Similarity 0.6944 NPC254762
Remote Similarity 0.6943 NPC171409
Remote Similarity 0.6943 NPC96405
Remote Similarity 0.694 NPC23614
Remote Similarity 0.694 NPC100079
Remote Similarity 0.6933 NPC115595
Remote Similarity 0.6929 NPC295228
Remote Similarity 0.6926 NPC288349
Remote Similarity 0.692 NPC291535
Remote Similarity 0.692 NPC475112
Remote Similarity 0.692 NPC475085
Remote Similarity 0.692 NPC110151
Remote Similarity 0.692 NPC157931
Remote Similarity 0.6916 NPC287208
Remote Similarity 0.6916 NPC475910
Remote Similarity 0.6913 NPC271215
Remote Similarity 0.6913 NPC149471
Remote Similarity 0.6903 NPC477113
Remote Similarity 0.6903 NPC476106
Remote Similarity 0.6889 NPC223427
Remote Similarity 0.6883 NPC235076
Remote Similarity 0.688 NPC174049
Remote Similarity 0.6875 NPC49547
Remote Similarity 0.6875 NPC267423
Remote Similarity 0.6875 NPC476044
Remote Similarity 0.6872 NPC135549
Remote Similarity 0.687 NPC202605
Remote Similarity 0.687 NPC112206
Remote Similarity 0.687 NPC473180
Remote Similarity 0.6869 NPC144114
Remote Similarity 0.6869 NPC477891
Remote Similarity 0.6867 NPC96321
Remote Similarity 0.6858 NPC470930
Remote Similarity 0.6856 NPC188420
Remote Similarity 0.6851 NPC280799
Remote Similarity 0.6851 NPC473317
Remote Similarity 0.6849 NPC473185
Remote Similarity 0.6847 NPC243834
Remote Similarity 0.6847 NPC70956
Remote Similarity 0.6847 NPC77555
Remote Similarity 0.684 NPC471080
Remote Similarity 0.684 NPC469592
Remote Similarity 0.6838 NPC46451
Remote Similarity 0.6835 NPC242928
Remote Similarity 0.6829 NPC142385
Remote Similarity 0.6829 NPC316756
Remote Similarity 0.682 NPC171171
Remote Similarity 0.6816 NPC477066
Remote Similarity 0.6812 NPC469589
Remote Similarity 0.6812 NPC177404
Remote Similarity 0.6812 NPC174758
Remote Similarity 0.681 NPC164664
Remote Similarity 0.6809 NPC472099
Remote Similarity 0.6808 NPC283152
Remote Similarity 0.6807 NPC470018
Remote Similarity 0.6803 NPC11408
Remote Similarity 0.6797 NPC316981
Remote Similarity 0.6795 NPC473822
Remote Similarity 0.6793 NPC322482
Remote Similarity 0.6789 NPC477067
Remote Similarity 0.6789 NPC478081
Remote Similarity 0.6789 NPC473540
Remote Similarity 0.6789 NPC478082
Remote Similarity 0.6787 NPC106937
Remote Similarity 0.6786 NPC128823
Remote Similarity 0.6783 NPC470020
Remote Similarity 0.6783 NPC199667
Remote Similarity 0.6781 NPC470799
Remote Similarity 0.6781 NPC152768
Remote Similarity 0.6781 NPC8022
Remote Similarity 0.6781 NPC148183
Remote Similarity 0.6778 NPC74575
Remote Similarity 0.6778 NPC6215
Remote Similarity 0.6777 NPC255800
Remote Similarity 0.6777 NPC96584
Remote Similarity 0.6774 NPC314002
Remote Similarity 0.6771 NPC224928
Remote Similarity 0.6763 NPC476999
Remote Similarity 0.6763 NPC477531
Remote Similarity 0.6763 NPC201508
Remote Similarity 0.6759 NPC220765
Remote Similarity 0.6756 NPC11017
Remote Similarity 0.6752 NPC473513
Remote Similarity 0.6751 NPC280272
Remote Similarity 0.6751 NPC216612

Drug Structure

External Identifiers

TTD   DNCL003489; DNCL002545
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46216796
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  472.25
ALogP  -0.8849
MLogP  3.77
XLogP  4.519
HDA  6
HBD  1
Rotatable Bonds  4
TPSA  68.74
RO5 Violation  0