Drug Information

Drug ID:  NPD3842
Drug Name:  
Molecular Formula:  C20H19N5O2
Canonical SMILES:  C(Oc1cccc(c1)OCc1ccc2c(n1)cccc2)CCc1n[nH]nn1
Standard InCHI:  InChI=1S/C20H19N5O2/c1-2-8-19-15(5-1)10-11-16(21-19)14-27-18-7-3-6-17(13-18)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25)
Standard InCHIKey:  XDPLTERFGJAMRU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3842

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 0.7581 NPC26850
Intermediate Similarity 0.7562 NPC279401
Intermediate Similarity 0.7562 NPC79293
Intermediate Similarity 0.7526 NPC283152
Intermediate Similarity 0.7513 NPC118511
Intermediate Similarity 0.7423 NPC312872
Intermediate Similarity 0.7419 NPC26872
Intermediate Similarity 0.7399 NPC180504
Intermediate Similarity 0.7323 NPC206201
Intermediate Similarity 0.7313 NPC66083
Intermediate Similarity 0.73 NPC42591
Intermediate Similarity 0.7296 NPC288943
Intermediate Similarity 0.7264 NPC204385
Intermediate Similarity 0.725 NPC62069
Intermediate Similarity 0.7238 NPC223427
Intermediate Similarity 0.722 NPC476997
Intermediate Similarity 0.7209 NPC26679
Intermediate Similarity 0.7204 NPC137929
Intermediate Similarity 0.7204 NPC164374
Intermediate Similarity 0.7198 NPC267928
Intermediate Similarity 0.7196 NPC219664
Intermediate Similarity 0.7192 NPC242928
Intermediate Similarity 0.7188 NPC476998
Intermediate Similarity 0.7188 NPC476996
Intermediate Similarity 0.717 NPC472111
Intermediate Similarity 0.7163 NPC72211
Intermediate Similarity 0.7156 NPC476999
Intermediate Similarity 0.7156 NPC469440
Intermediate Similarity 0.7156 NPC475774
Intermediate Similarity 0.715 NPC474798
Intermediate Similarity 0.7143 NPC476994
Intermediate Similarity 0.7136 NPC475190
Intermediate Similarity 0.713 NPC203168
Intermediate Similarity 0.713 NPC94157
Intermediate Similarity 0.7124 NPC469554
Intermediate Similarity 0.7122 NPC469390
Intermediate Similarity 0.7116 NPC199667
Intermediate Similarity 0.7098 NPC177404
Intermediate Similarity 0.7095 NPC19872
Intermediate Similarity 0.7094 NPC61350
Intermediate Similarity 0.7075 NPC162484
Intermediate Similarity 0.707 NPC473181
Intermediate Similarity 0.707 NPC185782
Intermediate Similarity 0.7067 NPC70259
Intermediate Similarity 0.7065 NPC118776
Intermediate Similarity 0.7051 NPC473180
Intermediate Similarity 0.7048 NPC101543
Intermediate Similarity 0.7048 NPC128823
Intermediate Similarity 0.7042 NPC118832
Intermediate Similarity 0.7042 NPC285558
Intermediate Similarity 0.7042 NPC165349
Intermediate Similarity 0.7042 NPC329708
Intermediate Similarity 0.7042 NPC264166
Intermediate Similarity 0.7042 NPC274291
Intermediate Similarity 0.7042 NPC47059
Intermediate Similarity 0.7042 NPC470930
Intermediate Similarity 0.7032 NPC288349
Intermediate Similarity 0.703 NPC176127
Intermediate Similarity 0.7019 NPC205934
Intermediate Similarity 0.7019 NPC43787
Intermediate Similarity 0.7005 NPC477888
Remote Similarity 0.6995 NPC476138
Remote Similarity 0.6995 NPC245816
Remote Similarity 0.6982 NPC132642
Remote Similarity 0.6981 NPC470586
Remote Similarity 0.6959 NPC269367
Remote Similarity 0.6948 NPC475085
Remote Similarity 0.6948 NPC475112
Remote Similarity 0.6948 NPC291535
Remote Similarity 0.6948 NPC66815
Remote Similarity 0.6947 NPC140296
Remote Similarity 0.6944 NPC287208
Remote Similarity 0.6941 NPC476287
Remote Similarity 0.6937 NPC298436
Remote Similarity 0.6934 NPC329793
Remote Similarity 0.6934 NPC11017
Remote Similarity 0.6934 NPC329747
Remote Similarity 0.693 NPC476106
Remote Similarity 0.6927 NPC208284
Remote Similarity 0.6926 NPC476995
Remote Similarity 0.6912 NPC84478
Remote Similarity 0.6912 NPC469589
Remote Similarity 0.6908 NPC471593
Remote Similarity 0.6901 NPC476044
Remote Similarity 0.6901 NPC267423
Remote Similarity 0.6892 NPC469594
Remote Similarity 0.6887 NPC18487
Remote Similarity 0.6884 NPC470500
Remote Similarity 0.6881 NPC472168
Remote Similarity 0.6878 NPC8022
Remote Similarity 0.6878 NPC470799
Remote Similarity 0.6872 NPC243834
Remote Similarity 0.6872 NPC70956
Remote Similarity 0.6866 NPC56618
Remote Similarity 0.6866 NPC470931
Remote Similarity 0.6866 NPC476465
Remote Similarity 0.6864 NPC469592
Remote Similarity 0.6864 NPC471080
Remote Similarity 0.6861 NPC473179
Remote Similarity 0.6861 NPC148409
Remote Similarity 0.686 NPC110741
Remote Similarity 0.6857 NPC131017
Remote Similarity 0.6856 NPC475253
Remote Similarity 0.6854 NPC176538
Remote Similarity 0.6852 NPC304183
Remote Similarity 0.6842 NPC280964
Remote Similarity 0.6842 NPC114335
Remote Similarity 0.6842 NPC314954
Remote Similarity 0.6842 NPC141915
Remote Similarity 0.6835 NPC201697
Remote Similarity 0.6833 NPC16066
Remote Similarity 0.6832 NPC211997
Remote Similarity 0.683 NPC477533
Remote Similarity 0.6829 NPC320394
Remote Similarity 0.6827 NPC76748
Remote Similarity 0.6816 NPC131885
Remote Similarity 0.681 NPC307963
Remote Similarity 0.6804 NPC123976
Remote Similarity 0.6804 NPC471304
Remote Similarity 0.6804 NPC167860
Remote Similarity 0.68 NPC477532
Remote Similarity 0.6794 NPC92111
Remote Similarity 0.6789 NPC475910
Remote Similarity 0.6784 NPC97746
Remote Similarity 0.6782 NPC134586
Remote Similarity 0.6779 NPC296527
Remote Similarity 0.6776 NPC234197
Remote Similarity 0.6765 NPC478032
Remote Similarity 0.6758 NPC209769
Remote Similarity 0.6756 NPC174049
Remote Similarity 0.6754 NPC200888
Remote Similarity 0.6751 NPC472434
Remote Similarity 0.6744 NPC232727
Remote Similarity 0.6742 NPC472098
Remote Similarity 0.6742 NPC48353
Remote Similarity 0.6741 NPC473822
Remote Similarity 0.6732 NPC144114
Remote Similarity 0.6732 NPC477891
Remote Similarity 0.6727 NPC5145
Remote Similarity 0.6726 NPC170114
Remote Similarity 0.6725 NPC473185
Remote Similarity 0.6715 NPC473189
Remote Similarity 0.6712 NPC82548
Remote Similarity 0.6711 NPC213530
Remote Similarity 0.6711 NPC193267
Remote Similarity 0.67 NPC44161
Remote Similarity 0.6697 NPC475841
Remote Similarity 0.6697 NPC187501
Remote Similarity 0.6697 NPC474145
Remote Similarity 0.6696 NPC315822
Remote Similarity 0.6683 NPC168486
Remote Similarity 0.6683 NPC222592
Remote Similarity 0.6682 NPC133140
Remote Similarity 0.6682 NPC195268
Remote Similarity 0.6682 NPC470549
Remote Similarity 0.6681 NPC11408
Remote Similarity 0.6681 NPC473186
Remote Similarity 0.668 NPC67401
Remote Similarity 0.6667 NPC193777
Remote Similarity 0.6667 NPC264176
Remote Similarity 0.6667 NPC251090
Remote Similarity 0.6667 NPC284678
Remote Similarity 0.6667 NPC474595
Remote Similarity 0.6652 NPC257851
Remote Similarity 0.6652 NPC255800
Remote Similarity 0.6652 NPC290689
Remote Similarity 0.6652 NPC96584
Remote Similarity 0.6652 NPC329631
Remote Similarity 0.6652 NPC310118
Remote Similarity 0.6652 NPC141053
Remote Similarity 0.6651 NPC287437
Remote Similarity 0.6651 NPC198673
Remote Similarity 0.6639 NPC26543
Remote Similarity 0.6638 NPC201508
Remote Similarity 0.6638 NPC473449
Remote Similarity 0.6637 NPC478074
Remote Similarity 0.6637 NPC474594
Remote Similarity 0.6636 NPC135887
Remote Similarity 0.6636 NPC199277
Remote Similarity 0.6624 NPC217554
Remote Similarity 0.6624 NPC39370
Remote Similarity 0.6623 NPC252251
Remote Similarity 0.6622 NPC146418
Remote Similarity 0.6621 NPC45190
Remote Similarity 0.6621 NPC471736
Remote Similarity 0.6617 NPC1527
Remote Similarity 0.6611 NPC284141
Remote Similarity 0.6608 NPC225279
Remote Similarity 0.6608 NPC472099
Remote Similarity 0.6606 NPC174672
Remote Similarity 0.6606 NPC174758
Remote Similarity 0.6605 NPC168911
Remote Similarity 0.6601 NPC208060
Remote Similarity 0.6594 NPC205372
Remote Similarity 0.6593 NPC96321
Remote Similarity 0.6589 NPC473053
Remote Similarity 0.658 NPC110151
Remote Similarity 0.658 NPC157931
Remote Similarity 0.6579 NPC280799
Remote Similarity 0.6579 NPC198503

Drug Structure

External Identifiers

TTD   DIB007406
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  361.15
ALogP  -1.2814
MLogP  2.89
XLogP  5.569
HDA  5
HBD  1
Rotatable Bonds  8
TPSA  85.81
RO5 Violation  1