Drug Information

Drug ID:  NPD4927
Drug Name:  ME-3221
Molecular Formula:  C22H21N5O2
Canonical SMILES:  COc1c(OCc2ccc(cc2)c2ccccc2c2nn[nH]n2)cc(nc1C)C
Standard InCHI:  InChI=1S/C22H21N5O2/c1-14-12-20(21(28-3)15(2)23-14)29-13-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-24-26-27-25-22/h4-12H,13H2,1-3H3,(H,24,25,26,27)
Standard InCHIKey:  FTDRSCZZEUAAIP-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4927

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 0.7614 NPC472168
Intermediate Similarity 0.7389 NPC204385
Intermediate Similarity 0.7374 NPC312872
Intermediate Similarity 0.7357 NPC180504
Intermediate Similarity 0.7344 NPC26850
Intermediate Similarity 0.729 NPC304183
Intermediate Similarity 0.7248 NPC473180
Intermediate Similarity 0.7238 NPC267928
Intermediate Similarity 0.7212 NPC195268
Intermediate Similarity 0.7212 NPC133140
Intermediate Similarity 0.7194 NPC118511
Intermediate Similarity 0.7192 NPC206201
Intermediate Similarity 0.7188 NPC26872
Intermediate Similarity 0.7156 NPC290689
Intermediate Similarity 0.7156 NPC199667
Intermediate Similarity 0.7136 NPC19872
Intermediate Similarity 0.7129 NPC114335
Intermediate Similarity 0.7129 NPC141915
Intermediate Similarity 0.7129 NPC280964
Intermediate Similarity 0.711 NPC473181
Intermediate Similarity 0.7108 NPC118776
Intermediate Similarity 0.7083 NPC137929
Intermediate Similarity 0.7083 NPC470930
Intermediate Similarity 0.7083 NPC164374
Intermediate Similarity 0.7067 NPC242928
Intermediate Similarity 0.7056 NPC477019
Intermediate Similarity 0.7056 NPC177404
Intermediate Similarity 0.7044 NPC283152
Intermediate Similarity 0.7042 NPC72211
Intermediate Similarity 0.7037 NPC475774
Intermediate Similarity 0.7024 NPC474798
Intermediate Similarity 0.7014 NPC475190
Intermediate Similarity 0.7014 NPC26679
Intermediate Similarity 0.7014 NPC94157
Intermediate Similarity 0.7014 NPC279401
Intermediate Similarity 0.7014 NPC79293
Intermediate Similarity 0.7009 NPC18487
Intermediate Similarity 0.7005 NPC476581
Intermediate Similarity 0.7005 NPC16452
Intermediate Similarity 0.7005 NPC36229
Intermediate Similarity 0.7 NPC219664
Remote Similarity 0.6986 NPC287208
Remote Similarity 0.6983 NPC473182
Remote Similarity 0.6977 NPC11017
Remote Similarity 0.6968 NPC208284
Remote Similarity 0.6965 NPC477888
Remote Similarity 0.6959 NPC223427
Remote Similarity 0.6959 NPC162484
Remote Similarity 0.6957 NPC476997
Remote Similarity 0.6948 NPC70259
Remote Similarity 0.6944 NPC267423
Remote Similarity 0.6943 NPC200888
Remote Similarity 0.694 NPC469554
Remote Similarity 0.6937 NPC53069
Remote Similarity 0.6937 NPC203168
Remote Similarity 0.6937 NPC202768
Remote Similarity 0.6937 NPC296482
Remote Similarity 0.693 NPC4071
Remote Similarity 0.693 NPC476578
Remote Similarity 0.693 NPC476582
Remote Similarity 0.693 NPC128823
Remote Similarity 0.6927 NPC285558
Remote Similarity 0.6926 NPC476996
Remote Similarity 0.6926 NPC476998
Remote Similarity 0.6923 NPC42591
Remote Similarity 0.6909 NPC470931
Remote Similarity 0.6905 NPC110741
Remote Similarity 0.6903 NPC473179
Remote Similarity 0.6901 NPC43787
Remote Similarity 0.6901 NPC205934
Remote Similarity 0.6898 NPC234197
Remote Similarity 0.6897 NPC476999
Remote Similarity 0.6897 NPC475253
Remote Similarity 0.6883 NPC314954
Remote Similarity 0.6883 NPC476994
Remote Similarity 0.6881 NPC476138
Remote Similarity 0.6881 NPC245816
Remote Similarity 0.6881 NPC469440
Remote Similarity 0.6878 NPC185782
Remote Similarity 0.6878 NPC469589
Remote Similarity 0.6878 NPC201697
Remote Similarity 0.6872 NPC132642
Remote Similarity 0.6867 NPC101543
Remote Similarity 0.6866 NPC470586
Remote Similarity 0.6866 NPC31930
Remote Similarity 0.6864 NPC313189
Remote Similarity 0.6861 NPC251160
Remote Similarity 0.6857 NPC66083
Remote Similarity 0.684 NPC469390
Remote Similarity 0.6835 NPC135887
Remote Similarity 0.6835 NPC199277
Remote Similarity 0.6835 NPC475112
Remote Similarity 0.6835 NPC475085
Remote Similarity 0.6835 NPC291535
Remote Similarity 0.683 NPC162530
Remote Similarity 0.683 NPC469592
Remote Similarity 0.683 NPC476287
Remote Similarity 0.683 NPC471080
Remote Similarity 0.6829 NPC194724
Remote Similarity 0.6829 NPC288943
Remote Similarity 0.6822 NPC473183
Remote Similarity 0.682 NPC329747
Remote Similarity 0.6818 NPC472066
Remote Similarity 0.6818 NPC472031
Remote Similarity 0.6818 NPC472067
Remote Similarity 0.6818 NPC476106
Remote Similarity 0.6802 NPC209769
Remote Similarity 0.68 NPC235076
Remote Similarity 0.6794 NPC84478
Remote Similarity 0.6789 NPC476044
Remote Similarity 0.6786 NPC48353
Remote Similarity 0.6786 NPC96405
Remote Similarity 0.6786 NPC202605
Remote Similarity 0.6786 NPC171409
Remote Similarity 0.6786 NPC112206
Remote Similarity 0.6784 NPC100079
Remote Similarity 0.6784 NPC473822
Remote Similarity 0.6784 NPC23614
Remote Similarity 0.6771 NPC188420
Remote Similarity 0.6767 NPC473185
Remote Similarity 0.6766 NPC255800
Remote Similarity 0.6766 NPC96584
Remote Similarity 0.6766 NPC329631
Remote Similarity 0.6762 NPC20249
Remote Similarity 0.6759 NPC70956
Remote Similarity 0.6759 NPC243834
Remote Similarity 0.6758 NPC66815
Remote Similarity 0.6756 NPC149471
Remote Similarity 0.6756 NPC271215
Remote Similarity 0.6746 NPC176127
Remote Similarity 0.6744 NPC131017
Remote Similarity 0.6742 NPC472111
Remote Similarity 0.6739 NPC280272
Remote Similarity 0.6737 NPC473184
Remote Similarity 0.673 NPC61350
Remote Similarity 0.6725 NPC477533
Remote Similarity 0.6724 NPC202503
Remote Similarity 0.6714 NPC471593
Remote Similarity 0.6714 NPC320394
Remote Similarity 0.6712 NPC193777
Remote Similarity 0.6712 NPC474595
Remote Similarity 0.6712 NPC135549
Remote Similarity 0.6711 NPC469594
Remote Similarity 0.6697 NPC287437
Remote Similarity 0.6696 NPC123976
Remote Similarity 0.6696 NPC470799
Remote Similarity 0.6696 NPC288349
Remote Similarity 0.6696 NPC167860
Remote Similarity 0.6696 NPC8022
Remote Similarity 0.6696 NPC477532
Remote Similarity 0.6695 NPC141053
Remote Similarity 0.6682 NPC475910
Remote Similarity 0.6681 NPC148409
Remote Similarity 0.6681 NPC201508
Remote Similarity 0.6681 NPC46451
Remote Similarity 0.6681 NPC476995
Remote Similarity 0.6667 NPC472068
Remote Similarity 0.6667 NPC1527
Remote Similarity 0.6667 NPC329793
Remote Similarity 0.6667 NPC216612
Remote Similarity 0.6667 NPC252251
Remote Similarity 0.6652 NPC225279
Remote Similarity 0.6651 NPC222592
Remote Similarity 0.6651 NPC168486
Remote Similarity 0.6636 NPC232727
Remote Similarity 0.6635 NPC211997
Remote Similarity 0.6623 NPC170114
Remote Similarity 0.662 NPC226202
Remote Similarity 0.661 NPC477531
Remote Similarity 0.661 NPC474688
Remote Similarity 0.6609 NPC193267
Remote Similarity 0.6609 NPC213530
Remote Similarity 0.6608 NPC478074
Remote Similarity 0.6608 NPC236668
Remote Similarity 0.6608 NPC266931
Remote Similarity 0.6607 NPC476465
Remote Similarity 0.6602 NPC258773
Remote Similarity 0.6596 NPC315822
Remote Similarity 0.6595 NPC118121
Remote Similarity 0.6594 NPC473513
Remote Similarity 0.6593 NPC187501
Remote Similarity 0.6592 NPC323345
Remote Similarity 0.6592 NPC470164
Remote Similarity 0.6591 NPC176538
Remote Similarity 0.6587 NPC134586
Remote Similarity 0.6587 NPC56618
Remote Similarity 0.6585 NPC44161
Remote Similarity 0.6585 NPC56271
Remote Similarity 0.6584 NPC472434
Remote Similarity 0.6582 NPC473186
Remote Similarity 0.658 NPC86078
Remote Similarity 0.6579 NPC146976
Remote Similarity 0.6579 NPC470549
Remote Similarity 0.6569 NPC295228
Remote Similarity 0.6568 NPC209174
Remote Similarity 0.6565 NPC131885
Remote Similarity 0.6565 NPC204446
Remote Similarity 0.6565 NPC173080
Remote Similarity 0.6564 NPC264176
Remote Similarity 0.6564 NPC472098

Drug Structure

External Identifiers

TTD   DIB003611
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  387.17
ALogP  0.2643
MLogP  3.11
XLogP  6.753
HDA  5
HBD  1
Rotatable Bonds  9
TPSA  85.81
RO5 Violation  1