Drug Information

Drug ID:  NPD1622
Drug Name:  MX-76629
Molecular Formula:  C15H15N3O4
Canonical SMILES:  CCOc1ccc(c(c1)N(=O)=O)N=C(c1ccc(nc1)C)O
Standard InCHI:  InChI=1S/C15H15N3O4/c1-3-22-12-6-7-13(14(8-12)18(20)21)17-15(19)11-5-4-10(2)16-9-11/h4-9H,3H2,1-2H3,(H,17,19)
Standard InCHIKey:  ZRSTVLRNCCLDIU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1622

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 0.7908 NPC315957
Intermediate Similarity 0.7826 NPC14651
Intermediate Similarity 0.7826 NPC121658
Intermediate Similarity 0.7819 NPC266551
Intermediate Similarity 0.779 NPC177404
Intermediate Similarity 0.7772 NPC476518
Intermediate Similarity 0.7735 NPC285635
Intermediate Similarity 0.7725 NPC219963
Intermediate Similarity 0.7668 NPC110741
Intermediate Similarity 0.7632 NPC161887
Intermediate Similarity 0.7576 NPC267928
Intermediate Similarity 0.7548 NPC274982
Intermediate Similarity 0.754 NPC258773
Intermediate Similarity 0.7539 NPC118776
Intermediate Similarity 0.7474 NPC283152
Intermediate Similarity 0.7461 NPC62069
Intermediate Similarity 0.7448 NPC470474
Intermediate Similarity 0.7437 NPC251090
Intermediate Similarity 0.7436 NPC66083
Intermediate Similarity 0.7426 NPC232727
Intermediate Similarity 0.7423 NPC20249
Intermediate Similarity 0.7407 NPC111624
Intermediate Similarity 0.7405 NPC48192
Intermediate Similarity 0.7376 NPC176538
Intermediate Similarity 0.7366 NPC470164
Intermediate Similarity 0.7366 NPC323345
Intermediate Similarity 0.7363 NPC36168
Intermediate Similarity 0.7358 NPC193267
Intermediate Similarity 0.7358 NPC213530
Intermediate Similarity 0.7351 NPC25899
Intermediate Similarity 0.7347 NPC74382
Intermediate Similarity 0.7347 NPC206251
Intermediate Similarity 0.7343 NPC174672
Intermediate Similarity 0.7337 NPC289786
Intermediate Similarity 0.7337 NPC307963
Intermediate Similarity 0.7337 NPC226202
Intermediate Similarity 0.733 NPC288943
Intermediate Similarity 0.7317 NPC118832
Intermediate Similarity 0.7317 NPC165349
Intermediate Similarity 0.7317 NPC47059
Intermediate Similarity 0.7317 NPC329708
Intermediate Similarity 0.7317 NPC264166
Intermediate Similarity 0.7317 NPC274291
Intermediate Similarity 0.7313 NPC224928
Intermediate Similarity 0.7306 NPC168486
Intermediate Similarity 0.7306 NPC222592
Intermediate Similarity 0.7291 NPC121772
Intermediate Similarity 0.7286 NPC133140
Intermediate Similarity 0.7286 NPC195268
Intermediate Similarity 0.7277 NPC95898
Intermediate Similarity 0.7273 NPC263439
Intermediate Similarity 0.7264 NPC13880
Intermediate Similarity 0.726 NPC174758
Intermediate Similarity 0.7249 NPC1527
Intermediate Similarity 0.7238 NPC112206
Intermediate Similarity 0.7238 NPC316981
Intermediate Similarity 0.7238 NPC202605
Intermediate Similarity 0.723 NPC173080
Intermediate Similarity 0.723 NPC473822
Intermediate Similarity 0.7225 NPC85273
Intermediate Similarity 0.7222 NPC296527
Intermediate Similarity 0.7212 NPC82548
Intermediate Similarity 0.7209 NPC60621
Intermediate Similarity 0.7209 NPC310118
Intermediate Similarity 0.7202 NPC110151
Intermediate Similarity 0.7198 NPC472111
Intermediate Similarity 0.7186 NPC76748
Intermediate Similarity 0.7177 NPC469589
Intermediate Similarity 0.7174 NPC26872
Intermediate Similarity 0.7164 NPC279401
Intermediate Similarity 0.7164 NPC79293
Intermediate Similarity 0.715 NPC36229
Intermediate Similarity 0.715 NPC16452
Intermediate Similarity 0.715 NPC285558
Intermediate Similarity 0.715 NPC92111
Intermediate Similarity 0.715 NPC476581
Intermediate Similarity 0.7143 NPC471178
Intermediate Similarity 0.7143 NPC167860
Intermediate Similarity 0.7143 NPC123976
Intermediate Similarity 0.7135 NPC63562
Intermediate Similarity 0.7122 NPC19872
Intermediate Similarity 0.7116 NPC17565
Intermediate Similarity 0.7094 NPC473053
Intermediate Similarity 0.7087 NPC470586
Intermediate Similarity 0.7085 NPC46580
Intermediate Similarity 0.7081 NPC193238
Intermediate Similarity 0.7074 NPC324203
Intermediate Similarity 0.7074 NPC63338
Intermediate Similarity 0.7074 NPC322976
Intermediate Similarity 0.7073 NPC476582
Intermediate Similarity 0.7073 NPC476578
Intermediate Similarity 0.7073 NPC287437
Intermediate Similarity 0.7073 NPC4071
Intermediate Similarity 0.7062 NPC290689
Intermediate Similarity 0.7062 NPC11464
Intermediate Similarity 0.7059 NPC26850
Intermediate Similarity 0.7059 NPC269919
Intermediate Similarity 0.7059 NPC132680
Intermediate Similarity 0.7056 NPC8022
Intermediate Similarity 0.7056 NPC470799
Intermediate Similarity 0.7042 NPC162530
Intermediate Similarity 0.7042 NPC266931
Intermediate Similarity 0.7026 NPC96890
Intermediate Similarity 0.7023 NPC473513
Intermediate Similarity 0.7019 NPC200836
Intermediate Similarity 0.7005 NPC31930
Intermediate Similarity 0.7 NPC473057
Intermediate Similarity 0.7 NPC211187
Remote Similarity 0.6986 NPC65277
Remote Similarity 0.6985 NPC314002
Remote Similarity 0.6985 NPC42591
Remote Similarity 0.6982 NPC469792
Remote Similarity 0.698 NPC469390
Remote Similarity 0.6978 NPC471323
Remote Similarity 0.6967 NPC287208
Remote Similarity 0.6965 NPC224327
Remote Similarity 0.6963 NPC469592
Remote Similarity 0.6963 NPC471080
Remote Similarity 0.6957 NPC477019
Remote Similarity 0.6957 NPC234197
Remote Similarity 0.6952 NPC471736
Remote Similarity 0.6951 NPC201508
Remote Similarity 0.695 NPC61350
Remote Similarity 0.6947 NPC471177
Remote Similarity 0.6947 NPC59779
Remote Similarity 0.6947 NPC79911
Remote Similarity 0.6947 NPC124542
Remote Similarity 0.6943 NPC256828
Remote Similarity 0.6938 NPC53144
Remote Similarity 0.6938 NPC475774
Remote Similarity 0.6938 NPC245816
Remote Similarity 0.6938 NPC476138
Remote Similarity 0.6935 NPC284559
Remote Similarity 0.6935 NPC204717
Remote Similarity 0.6935 NPC84478
Remote Similarity 0.6934 NPC185782
Remote Similarity 0.6931 NPC134079
Remote Similarity 0.693 NPC99891
Remote Similarity 0.6927 NPC194967
Remote Similarity 0.6916 NPC296482
Remote Similarity 0.6916 NPC53069
Remote Similarity 0.6916 NPC202768
Remote Similarity 0.6916 NPC26679
Remote Similarity 0.6912 NPC469594
Remote Similarity 0.6902 NPC161292
Remote Similarity 0.6902 NPC220523
Remote Similarity 0.6901 NPC5145
Remote Similarity 0.6898 NPC288349
Remote Similarity 0.6897 NPC212125
Remote Similarity 0.6895 NPC120798
Remote Similarity 0.689 NPC211813
Remote Similarity 0.6889 NPC96584
Remote Similarity 0.6889 NPC255800
Remote Similarity 0.6887 NPC475910
Remote Similarity 0.6887 NPC308392
Remote Similarity 0.6884 NPC176127
Remote Similarity 0.6884 NPC220765
Remote Similarity 0.6884 NPC476287
Remote Similarity 0.6881 NPC32771
Remote Similarity 0.6878 NPC326634
Remote Similarity 0.6869 NPC208284
Remote Similarity 0.6866 NPC314573
Remote Similarity 0.6866 NPC171171
Remote Similarity 0.6857 NPC223427
Remote Similarity 0.6856 NPC314940
Remote Similarity 0.6856 NPC473764
Remote Similarity 0.6853 NPC184964
Remote Similarity 0.6849 NPC128115
Remote Similarity 0.6849 NPC174049
Remote Similarity 0.6845 NPC242209
Remote Similarity 0.684 NPC313189
Remote Similarity 0.6837 NPC96405
Remote Similarity 0.6837 NPC171409
Remote Similarity 0.6835 NPC197141
Remote Similarity 0.6833 NPC122436
Remote Similarity 0.6829 NPC106937
Remote Similarity 0.6825 NPC475070
Remote Similarity 0.6823 NPC97367
Remote Similarity 0.682 NPC170114
Remote Similarity 0.681 NPC199277
Remote Similarity 0.681 NPC135887
Remote Similarity 0.68 NPC165370
Remote Similarity 0.6798 NPC472061
Remote Similarity 0.6792 NPC474145
Remote Similarity 0.6792 NPC475841
Remote Similarity 0.678 NPC99666
Remote Similarity 0.6774 NPC470549
Remote Similarity 0.6766 NPC320394
Remote Similarity 0.6761 NPC135549
Remote Similarity 0.6759 NPC264176
Remote Similarity 0.6759 NPC472098
Remote Similarity 0.6755 NPC153769
Remote Similarity 0.6754 NPC295228
Remote Similarity 0.6754 NPC470017
Remote Similarity 0.6753 NPC108469
Remote Similarity 0.6748 NPC329541
Remote Similarity 0.6736 NPC118511
Remote Similarity 0.6735 NPC252590
Remote Similarity 0.6734 NPC472168
Remote Similarity 0.6731 NPC70956

Drug Structure

External Identifiers

TTD   DIB005741
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  301.11
ALogP  1.2166
MLogP  2.34
XLogP  3.709
HDA  3
HBD  1
Rotatable Bonds  9
TPSA  97.85
RO5 Violation  0