Drug Information

Drug ID:  NPD7678
Drug Name:  
Molecular Formula:  C32H31N5O
Canonical SMILES:  CCCCCc1c(c2ccc3c(c2)ccc(c3)OCc2n[nH]nn2)n(c2c1cccc2)Cc1ccccc1
Standard InCHI:  InChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36)
Standard InCHIKey:  BDPXZFKVHDEPIQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7678

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 0.7981 NPC94157
Intermediate Similarity 0.7925 NPC473181
Intermediate Similarity 0.7892 NPC475253
Intermediate Similarity 0.7887 NPC199667
Intermediate Similarity 0.7814 NPC473180
Intermediate Similarity 0.7808 NPC132642
Intermediate Similarity 0.7727 NPC477533
Intermediate Similarity 0.7689 NPC475774
Intermediate Similarity 0.7679 NPC473185
Intermediate Similarity 0.7588 NPC180504
Intermediate Similarity 0.7467 NPC473186
Intermediate Similarity 0.7465 NPC11017
Intermediate Similarity 0.7444 NPC473179
Intermediate Similarity 0.7443 NPC208284
Intermediate Similarity 0.7414 NPC473183
Intermediate Similarity 0.7412 NPC252251
Intermediate Similarity 0.7403 NPC473184
Intermediate Similarity 0.7403 NPC39370
Intermediate Similarity 0.7397 NPC290689
Intermediate Similarity 0.7349 NPC267423
Intermediate Similarity 0.7348 NPC477531
Intermediate Similarity 0.7346 NPC473178
Intermediate Similarity 0.7325 NPC202503
Intermediate Similarity 0.7306 NPC470931
Intermediate Similarity 0.7304 NPC209174
Intermediate Similarity 0.7301 NPC477532
Intermediate Similarity 0.7297 NPC271215
Intermediate Similarity 0.7297 NPC149471
Intermediate Similarity 0.7265 NPC470549
Intermediate Similarity 0.7255 NPC56618
Intermediate Similarity 0.7249 NPC227908
Intermediate Similarity 0.7248 NPC285558
Intermediate Similarity 0.7238 NPC242928
Intermediate Similarity 0.7232 NPC170114
Intermediate Similarity 0.7212 NPC46451
Intermediate Similarity 0.721 NPC329631
Intermediate Similarity 0.721 NPC473182
Intermediate Similarity 0.7209 NPC72211
Intermediate Similarity 0.7206 NPC312872
Intermediate Similarity 0.7202 NPC162484
Intermediate Similarity 0.7198 NPC474798
Intermediate Similarity 0.7196 NPC70259
Intermediate Similarity 0.7195 NPC469589
Intermediate Similarity 0.7195 NPC201697
Intermediate Similarity 0.7169 NPC470930
Intermediate Similarity 0.7168 NPC100079
Intermediate Similarity 0.7168 NPC23614
Intermediate Similarity 0.7162 NPC188420
Intermediate Similarity 0.715 NPC205934
Intermediate Similarity 0.715 NPC43787
Intermediate Similarity 0.7143 NPC329747
Intermediate Similarity 0.7136 NPC114335
Intermediate Similarity 0.7136 NPC472111
Intermediate Similarity 0.7136 NPC280964
Intermediate Similarity 0.7136 NPC141915
Intermediate Similarity 0.7124 NPC476999
Intermediate Similarity 0.7112 NPC476997
Intermediate Similarity 0.7103 NPC475190
Intermediate Similarity 0.7097 NPC476582
Intermediate Similarity 0.7097 NPC4071
Intermediate Similarity 0.7097 NPC476578
Intermediate Similarity 0.7095 NPC473189
Intermediate Similarity 0.7094 NPC469554
Intermediate Similarity 0.7089 NPC11408
Intermediate Similarity 0.7089 NPC92111
Intermediate Similarity 0.7085 NPC26850
Intermediate Similarity 0.7082 NPC476998
Intermediate Similarity 0.7082 NPC476996
Intermediate Similarity 0.7081 NPC176127
Intermediate Similarity 0.7072 NPC476465
Intermediate Similarity 0.7064 NPC329793
Intermediate Similarity 0.7062 NPC204385
Intermediate Similarity 0.7048 NPC84478
Intermediate Similarity 0.7045 NPC476138
Intermediate Similarity 0.7045 NPC245816
Intermediate Similarity 0.7045 NPC223427
Intermediate Similarity 0.7042 NPC76748
Intermediate Similarity 0.7039 NPC314954
Intermediate Similarity 0.7039 NPC476994
Intermediate Similarity 0.7035 NPC235076
Intermediate Similarity 0.7033 NPC206201
Intermediate Similarity 0.7032 NPC476044
Intermediate Similarity 0.7031 NPC86078
Intermediate Similarity 0.703 NPC118511
Intermediate Similarity 0.7029 NPC217554
Intermediate Similarity 0.7028 NPC473177
Intermediate Similarity 0.7027 NPC313189
Intermediate Similarity 0.7027 NPC135549
Intermediate Similarity 0.7022 NPC472098
Intermediate Similarity 0.7022 NPC48353
Intermediate Similarity 0.7022 NPC251160
Intermediate Similarity 0.7021 NPC101543
Intermediate Similarity 0.7018 NPC128823
Intermediate Similarity 0.7018 NPC287437
Intermediate Similarity 0.7014 NPC164374
Intermediate Similarity 0.7014 NPC16452
Intermediate Similarity 0.7014 NPC36229
Intermediate Similarity 0.7014 NPC476581
Intermediate Similarity 0.7014 NPC137929
Intermediate Similarity 0.7012 NPC284141
Intermediate Similarity 0.7009 NPC470020
Intermediate Similarity 0.7009 NPC123976
Intermediate Similarity 0.7009 NPC167860
Intermediate Similarity 0.7 NPC475112
Intermediate Similarity 0.7 NPC291535
Intermediate Similarity 0.7 NPC475085
Remote Similarity 0.6995 NPC296527
Remote Similarity 0.6991 NPC471080
Remote Similarity 0.6991 NPC131017
Remote Similarity 0.6991 NPC469592
Remote Similarity 0.6986 NPC234197
Remote Similarity 0.6986 NPC477019
Remote Similarity 0.6982 NPC476106
Remote Similarity 0.6977 NPC133140
Remote Similarity 0.6977 NPC195268
Remote Similarity 0.6958 NPC477066
Remote Similarity 0.6953 NPC470018
Remote Similarity 0.6951 NPC193777
Remote Similarity 0.6947 NPC264176
Remote Similarity 0.6947 NPC171409
Remote Similarity 0.6947 NPC53069
Remote Similarity 0.6947 NPC96405
Remote Similarity 0.6947 NPC296482
Remote Similarity 0.6947 NPC202768
Remote Similarity 0.6944 NPC307963
Remote Similarity 0.6943 NPC204446
Remote Similarity 0.6935 NPC26872
Remote Similarity 0.6929 NPC478081
Remote Similarity 0.6927 NPC267928
Remote Similarity 0.6927 NPC243834
Remote Similarity 0.6927 NPC70956
Remote Similarity 0.6923 NPC74575
Remote Similarity 0.692 NPC475910
Remote Similarity 0.6916 NPC478074
Remote Similarity 0.6916 NPC476287
Remote Similarity 0.6909 NPC176538
Remote Similarity 0.6909 NPC19872
Remote Similarity 0.6904 NPC476995
Remote Similarity 0.6897 NPC280272
Remote Similarity 0.6891 NPC277351
Remote Similarity 0.6889 NPC209769
Remote Similarity 0.6883 NPC225279
Remote Similarity 0.6878 NPC49547
Remote Similarity 0.6878 NPC31930
Remote Similarity 0.6878 NPC232727
Remote Similarity 0.6872 NPC26679
Remote Similarity 0.687 NPC469594
Remote Similarity 0.6861 NPC165349
Remote Similarity 0.6861 NPC47059
Remote Similarity 0.6861 NPC118832
Remote Similarity 0.6861 NPC329708
Remote Similarity 0.6861 NPC264166
Remote Similarity 0.6861 NPC274291
Remote Similarity 0.686 NPC478082
Remote Similarity 0.686 NPC477067
Remote Similarity 0.6858 NPC471304
Remote Similarity 0.6849 NPC96584
Remote Similarity 0.6849 NPC141053
Remote Similarity 0.6849 NPC255800
Remote Similarity 0.6847 NPC295898
Remote Similarity 0.6844 NPC82548
Remote Similarity 0.6844 NPC287208
Remote Similarity 0.6842 NPC266931
Remote Similarity 0.683 NPC470164
Remote Similarity 0.683 NPC323345
Remote Similarity 0.6824 NPC118121
Remote Similarity 0.6814 NPC174758
Remote Similarity 0.681 NPC211997
Remote Similarity 0.681 NPC472099
Remote Similarity 0.6805 NPC30540
Remote Similarity 0.6804 NPC251090
Remote Similarity 0.6798 NPC112206
Remote Similarity 0.6798 NPC202605
Remote Similarity 0.6792 NPC295228
Remote Similarity 0.679 NPC473540
Remote Similarity 0.6787 NPC18487
Remote Similarity 0.6767 NPC193267
Remote Similarity 0.6767 NPC213530
Remote Similarity 0.6766 NPC98371
Remote Similarity 0.6766 NPC313884
Remote Similarity 0.6765 NPC474688
Remote Similarity 0.6762 NPC134586
Remote Similarity 0.6761 NPC26543
Remote Similarity 0.676 NPC472589
Remote Similarity 0.6759 NPC128751
Remote Similarity 0.6753 NPC305984
Remote Similarity 0.6752 NPC144452
Remote Similarity 0.6751 NPC253580
Remote Similarity 0.6751 NPC315822
Remote Similarity 0.6748 NPC17437
Remote Similarity 0.6747 NPC472588
Remote Similarity 0.674 NPC185782
Remote Similarity 0.6735 NPC208522
Remote Similarity 0.6735 NPC81939
Remote Similarity 0.6732 NPC177404
Remote Similarity 0.673 NPC283152
Remote Similarity 0.6728 NPC469497
Remote Similarity 0.6728 NPC106833
Remote Similarity 0.6725 NPC294620
Remote Similarity 0.6724 NPC303658

Drug Structure

External Identifiers

TTD   DIB006185
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  501.25
ALogP  -1.2884
MLogP  4.32
XLogP  11.397
HDA  5
HBD  1
Rotatable Bonds  11
TPSA  68.62
RO5 Violation  1