Drug Information

Drug ID:  NPD1440
Drug Name:  YM-46A
Molecular Formula:  C14H23N3O4
Canonical SMILES:  COc1cc(cc(c1OC)OC)N(C(=N)O)CCN(C)C
Standard InCHI:  InChI=1S/C14H23N3O4/c1-16(2)6-7-17(14(15)18)10-8-11(19-3)13(21-5)12(9-10)20-4/h8-9H,6-7H2,1-5H3,(H2,15,18)
Standard InCHIKey:  RHXUHAVACBNNSU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1440

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 0.7267 NPC260601
Intermediate Similarity 0.7143 NPC476462
Remote Similarity 0.6979 NPC261388
Remote Similarity 0.6849 NPC226914
Remote Similarity 0.6836 NPC258773
Remote Similarity 0.6824 NPC264782
Remote Similarity 0.68 NPC70172
Remote Similarity 0.672 NPC477186
Remote Similarity 0.6705 NPC247251
Remote Similarity 0.6667 NPC473769
Remote Similarity 0.6649 NPC272706
Remote Similarity 0.6616 NPC168250
Remote Similarity 0.657 NPC13397
Remote Similarity 0.6568 NPC110337
Remote Similarity 0.6556 NPC310894
Remote Similarity 0.6556 NPC85482
Remote Similarity 0.655 NPC295479
Remote Similarity 0.655 NPC220241
Remote Similarity 0.6526 NPC79213
Remote Similarity 0.6522 NPC262641
Remote Similarity 0.6497 NPC230942
Remote Similarity 0.6497 NPC315498
Remote Similarity 0.6486 NPC190461
Remote Similarity 0.6462 NPC127178
Remote Similarity 0.6462 NPC25897
Remote Similarity 0.6457 NPC112766
Remote Similarity 0.6448 NPC290069
Remote Similarity 0.6447 NPC473460
Remote Similarity 0.6444 NPC24465
Remote Similarity 0.6441 NPC285635
Remote Similarity 0.6441 NPC235628
Remote Similarity 0.6425 NPC24954
Remote Similarity 0.6413 NPC220560
Remote Similarity 0.6409 NPC13916
Remote Similarity 0.6409 NPC264850
Remote Similarity 0.6398 NPC291847
Remote Similarity 0.6378 NPC287152
Remote Similarity 0.6368 NPC320088
Remote Similarity 0.6364 NPC315257
Remote Similarity 0.6359 NPC182853
Remote Similarity 0.6358 NPC59907
Remote Similarity 0.6358 NPC37144
Remote Similarity 0.6339 NPC83198
Remote Similarity 0.6339 NPC204908
Remote Similarity 0.6332 NPC475147
Remote Similarity 0.6329 NPC108826
Remote Similarity 0.6328 NPC70549
Remote Similarity 0.6324 NPC268223
Remote Similarity 0.6324 NPC228040
Remote Similarity 0.6318 NPC329329
Remote Similarity 0.6318 NPC317709
Remote Similarity 0.6312 NPC105513
Remote Similarity 0.6302 NPC1820
Remote Similarity 0.6296 NPC172403
Remote Similarity 0.6292 NPC37205
Remote Similarity 0.6292 NPC160931
Remote Similarity 0.6291 NPC9336
Remote Similarity 0.6283 NPC217294
Remote Similarity 0.6275 NPC119722
Remote Similarity 0.6269 NPC114039
Remote Similarity 0.6269 NPC206109
Remote Similarity 0.6269 NPC16249
Remote Similarity 0.6268 NPC118189
Remote Similarity 0.6258 NPC471321
Remote Similarity 0.6258 NPC471306
Remote Similarity 0.6256 NPC269449
Remote Similarity 0.625 NPC253429
Remote Similarity 0.625 NPC312531
Remote Similarity 0.6243 NPC62069
Remote Similarity 0.6237 NPC152680
Remote Similarity 0.6237 NPC190783
Remote Similarity 0.6237 NPC285941
Remote Similarity 0.6237 NPC232386
Remote Similarity 0.6224 NPC314948
Remote Similarity 0.6222 NPC72291
Remote Similarity 0.622 NPC160193
Remote Similarity 0.6207 NPC475133
Remote Similarity 0.6202 NPC195120
Remote Similarity 0.6202 NPC87560
Remote Similarity 0.6196 NPC204947
Remote Similarity 0.6195 NPC316981
Remote Similarity 0.6193 NPC219383
Remote Similarity 0.619 NPC98197
Remote Similarity 0.619 NPC76478
Remote Similarity 0.619 NPC243454
Remote Similarity 0.619 NPC475479
Remote Similarity 0.619 NPC128476
Remote Similarity 0.6183 NPC317145
Remote Similarity 0.6183 NPC317439
Remote Similarity 0.6183 NPC76682
Remote Similarity 0.6183 NPC63646
Remote Similarity 0.6183 NPC227060
Remote Similarity 0.6183 NPC115284
Remote Similarity 0.6183 NPC10908
Remote Similarity 0.6183 NPC239775
Remote Similarity 0.6183 NPC276890
Remote Similarity 0.6183 NPC198498
Remote Similarity 0.6179 NPC231924
Remote Similarity 0.6178 NPC33902
Remote Similarity 0.6178 NPC276674
Remote Similarity 0.6169 NPC473422
Remote Similarity 0.6169 NPC470484
Remote Similarity 0.6166 NPC474059
Remote Similarity 0.6158 NPC239584
Remote Similarity 0.6154 NPC78284
Remote Similarity 0.6154 NPC195636
Remote Similarity 0.615 NPC66815
Remote Similarity 0.615 NPC251580
Remote Similarity 0.615 NPC129518
Remote Similarity 0.615 NPC41376
Remote Similarity 0.615 NPC12424
Remote Similarity 0.6145 NPC469428
Remote Similarity 0.6143 NPC10653
Remote Similarity 0.6143 NPC318525
Remote Similarity 0.6142 NPC472191
Remote Similarity 0.6142 NPC478049
Remote Similarity 0.614 NPC188163
Remote Similarity 0.614 NPC328750
Remote Similarity 0.614 NPC213206
Remote Similarity 0.614 NPC474915
Remote Similarity 0.6134 NPC11296
Remote Similarity 0.6134 NPC175890
Remote Similarity 0.6134 NPC274661
Remote Similarity 0.6134 NPC48490
Remote Similarity 0.6134 NPC82457
Remote Similarity 0.6133 NPC59028
Remote Similarity 0.6133 NPC329837
Remote Similarity 0.6133 NPC92191
Remote Similarity 0.6133 NPC232654
Remote Similarity 0.6129 NPC75958
Remote Similarity 0.6127 NPC294249
Remote Similarity 0.6127 NPC471561
Remote Similarity 0.6126 NPC290582
Remote Similarity 0.6126 NPC49075
Remote Similarity 0.6126 NPC185639
Remote Similarity 0.6126 NPC251735
Remote Similarity 0.6126 NPC182052
Remote Similarity 0.6126 NPC42663
Remote Similarity 0.6126 NPC7715
Remote Similarity 0.6126 NPC15414
Remote Similarity 0.6126 NPC222661
Remote Similarity 0.6126 NPC271013
Remote Similarity 0.6126 NPC181796
Remote Similarity 0.6126 NPC279228
Remote Similarity 0.6126 NPC90998
Remote Similarity 0.6126 NPC223690
Remote Similarity 0.6126 NPC285931
Remote Similarity 0.6126 NPC290005
Remote Similarity 0.6126 NPC258657
Remote Similarity 0.6126 NPC104196
Remote Similarity 0.6126 NPC239824
Remote Similarity 0.6126 NPC217748
Remote Similarity 0.6126 NPC328155
Remote Similarity 0.6126 NPC229373
Remote Similarity 0.6126 NPC311973
Remote Similarity 0.6126 NPC54654
Remote Similarity 0.6126 NPC8836
Remote Similarity 0.6124 NPC134702
Remote Similarity 0.6117 NPC116178
Remote Similarity 0.6117 NPC187678
Remote Similarity 0.6108 NPC471604
Remote Similarity 0.6108 NPC160692
Remote Similarity 0.6107 NPC256838
Remote Similarity 0.6105 NPC474507
Remote Similarity 0.6105 NPC244554
Remote Similarity 0.6103 NPC19175
Remote Similarity 0.6103 NPC191132
Remote Similarity 0.6103 NPC60295
Remote Similarity 0.6096 NPC168153
Remote Similarity 0.6095 NPC131204
Remote Similarity 0.6095 NPC301050
Remote Similarity 0.6094 NPC274716
Remote Similarity 0.6094 NPC254441
Remote Similarity 0.6094 NPC167116
Remote Similarity 0.6093 NPC76327
Remote Similarity 0.6092 NPC185838
Remote Similarity 0.6087 NPC217903
Remote Similarity 0.6087 NPC321166
Remote Similarity 0.6085 NPC148124
Remote Similarity 0.6085 NPC287588
Remote Similarity 0.6085 NPC70092
Remote Similarity 0.6085 NPC293093
Remote Similarity 0.6082 NPC314682
Remote Similarity 0.608 NPC135538
Remote Similarity 0.608 NPC246587
Remote Similarity 0.608 NPC428
Remote Similarity 0.608 NPC476571
Remote Similarity 0.608 NPC24233
Remote Similarity 0.608 NPC147390
Remote Similarity 0.6077 NPC126556
Remote Similarity 0.6077 NPC306366
Remote Similarity 0.6075 NPC225381
Remote Similarity 0.6075 NPC477185
Remote Similarity 0.6073 NPC286119
Remote Similarity 0.6073 NPC179704
Remote Similarity 0.6071 NPC226202
Remote Similarity 0.6071 NPC79293
Remote Similarity 0.6071 NPC279401
Remote Similarity 0.607 NPC199277
Remote Similarity 0.607 NPC135887

Drug Structure

External Identifiers

TTD   DIB010532
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  297.17
ALogP  0.0111
MLogP  2.23
XLogP  1.644
HDA  4
HBD  2
Rotatable Bonds  14
TPSA  78.25
RO5 Violation  0