Drug Information

Drug ID:  NPD5565
Drug Name:  YM-43611
Molecular Formula:  C23H26ClN3O3
Canonical SMILES:  COc1cc(N=C(C2CC2)O)c(cc1C(=N[C@H]1CCN(C1)Cc1ccccc1)O)Cl
Standard InCHI:  InChI=1S/C23H26ClN3O3/c1-30-21-12-20(26-22(28)16-7-8-16)19(24)11-18(21)23(29)25-17-9-10-27(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13-14H2,1H3,(H,25,29)(H,26,28)/t17-/m0/s1
Standard InCHIKey:  CPVZPPFHQBIJNB-KRWDZBQOSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5565

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 0.715 NPC232872
Remote Similarity 0.6869 NPC28510
Remote Similarity 0.6813 NPC219383
Remote Similarity 0.6772 NPC208280
Remote Similarity 0.6771 NPC168153
Remote Similarity 0.67 NPC70956
Remote Similarity 0.67 NPC243834
Remote Similarity 0.665 NPC174629
Remote Similarity 0.6632 NPC19555
Remote Similarity 0.6619 NPC475910
Remote Similarity 0.6602 NPC329747
Remote Similarity 0.659 NPC274268
Remote Similarity 0.6588 NPC469589
Remote Similarity 0.6584 NPC204970
Remote Similarity 0.6564 NPC9475
Remote Similarity 0.6524 NPC472111
Remote Similarity 0.6492 NPC254700
Remote Similarity 0.6485 NPC474059
Remote Similarity 0.648 NPC283152
Remote Similarity 0.6477 NPC184437
Remote Similarity 0.6474 NPC133470
Remote Similarity 0.6474 NPC191863
Remote Similarity 0.6474 NPC289776
Remote Similarity 0.6465 NPC469592
Remote Similarity 0.6465 NPC471080
Remote Similarity 0.6462 NPC470931
Remote Similarity 0.6459 NPC475085
Remote Similarity 0.6459 NPC475112
Remote Similarity 0.6459 NPC291535
Remote Similarity 0.6455 NPC291359
Remote Similarity 0.6452 NPC184161
Remote Similarity 0.645 NPC474498
Remote Similarity 0.6444 NPC83289
Remote Similarity 0.6444 NPC212850
Remote Similarity 0.6444 NPC189724
Remote Similarity 0.6438 NPC128115
Remote Similarity 0.6436 NPC315257
Remote Similarity 0.6436 NPC10730
Remote Similarity 0.6436 NPC10875
Remote Similarity 0.6432 NPC272375
Remote Similarity 0.6429 NPC43275
Remote Similarity 0.6415 NPC193777
Remote Similarity 0.6404 NPC471593
Remote Similarity 0.64 NPC62069
Remote Similarity 0.6392 NPC269383
Remote Similarity 0.6392 NPC151030
Remote Similarity 0.6389 NPC478074
Remote Similarity 0.6387 NPC177404
Remote Similarity 0.6381 NPC52801
Remote Similarity 0.6374 NPC471314
Remote Similarity 0.6374 NPC471315
Remote Similarity 0.6373 NPC238430
Remote Similarity 0.6369 NPC166667
Remote Similarity 0.6368 NPC476106
Remote Similarity 0.6359 NPC310894
Remote Similarity 0.6355 NPC477186
Remote Similarity 0.6347 NPC469594
Remote Similarity 0.6346 NPC72211
Remote Similarity 0.6332 NPC271958
Remote Similarity 0.6332 NPC263507
Remote Similarity 0.6332 NPC70092
Remote Similarity 0.6332 NPC39822
Remote Similarity 0.6332 NPC134413
Remote Similarity 0.6332 NPC45112
Remote Similarity 0.633 NPC148183
Remote Similarity 0.633 NPC152768
Remote Similarity 0.6329 NPC194967
Remote Similarity 0.6328 NPC471953
Remote Similarity 0.6327 NPC300114
Remote Similarity 0.6326 NPC11464
Remote Similarity 0.6324 NPC245974
Remote Similarity 0.6323 NPC166655
Remote Similarity 0.6321 NPC70172
Remote Similarity 0.6318 NPC84478
Remote Similarity 0.6313 NPC228040
Remote Similarity 0.6308 NPC257354
Remote Similarity 0.6304 NPC247298
Remote Similarity 0.6303 NPC295898
Remote Similarity 0.6303 NPC311357
Remote Similarity 0.6286 NPC121772
Remote Similarity 0.628 NPC131017
Remote Similarity 0.6279 NPC168250
Remote Similarity 0.6275 NPC295287
Remote Similarity 0.6275 NPC217294
Remote Similarity 0.6274 NPC473460
Remote Similarity 0.6273 NPC303658
Remote Similarity 0.627 NPC9373
Remote Similarity 0.6267 NPC473185
Remote Similarity 0.6267 NPC264176
Remote Similarity 0.6264 NPC477837
Remote Similarity 0.6264 NPC477838
Remote Similarity 0.6264 NPC314113
Remote Similarity 0.6263 NPC288943
Remote Similarity 0.6263 NPC473432
Remote Similarity 0.6262 NPC114335
Remote Similarity 0.6262 NPC280964
Remote Similarity 0.6262 NPC141915
Remote Similarity 0.6261 NPC310118
Remote Similarity 0.6256 NPC232600
Remote Similarity 0.625 NPC472193
Remote Similarity 0.625 NPC235628
Remote Similarity 0.625 NPC265383
Remote Similarity 0.625 NPC306366
Remote Similarity 0.625 NPC70259
Remote Similarity 0.6244 NPC473422
Remote Similarity 0.6244 NPC49315
Remote Similarity 0.6244 NPC225381
Remote Similarity 0.6243 NPC26872
Remote Similarity 0.6237 NPC204179
Remote Similarity 0.623 NPC26850
Remote Similarity 0.623 NPC469428
Remote Similarity 0.6229 NPC476950
Remote Similarity 0.6224 NPC477888
Remote Similarity 0.622 NPC472191
Remote Similarity 0.6219 NPC260118
Remote Similarity 0.6218 NPC315498
Remote Similarity 0.6218 NPC230942
Remote Similarity 0.6209 NPC329793
Remote Similarity 0.6209 NPC11017
Remote Similarity 0.6207 NPC94943
Remote Similarity 0.6207 NPC42591
Remote Similarity 0.6204 NPC174672
Remote Similarity 0.6203 NPC476151
Remote Similarity 0.6202 NPC43787
Remote Similarity 0.6202 NPC205934
Remote Similarity 0.6199 NPC471308
Remote Similarity 0.6199 NPC289330
Remote Similarity 0.6199 NPC53596
Remote Similarity 0.6199 NPC473041
Remote Similarity 0.6199 NPC41801
Remote Similarity 0.6199 NPC17388
Remote Similarity 0.6199 NPC160120
Remote Similarity 0.6197 NPC162484
Remote Similarity 0.6193 NPC48353
Remote Similarity 0.619 NPC303370
Remote Similarity 0.619 NPC177056
Remote Similarity 0.6188 NPC86678
Remote Similarity 0.6188 NPC215747
Remote Similarity 0.6188 NPC311936
Remote Similarity 0.6188 NPC192939
Remote Similarity 0.6188 NPC98197
Remote Similarity 0.6176 NPC33902
Remote Similarity 0.6176 NPC276674
Remote Similarity 0.6172 NPC303214
Remote Similarity 0.6172 NPC13880
Remote Similarity 0.6171 NPC473179
Remote Similarity 0.6171 NPC29477
Remote Similarity 0.6171 NPC213530
Remote Similarity 0.6171 NPC193267
Remote Similarity 0.6169 NPC283999
Remote Similarity 0.6168 NPC14339
Remote Similarity 0.6162 NPC66573
Remote Similarity 0.6158 NPC226662
Remote Similarity 0.6158 NPC119579
Remote Similarity 0.6158 NPC190007
Remote Similarity 0.6154 NPC471178
Remote Similarity 0.6154 NPC193528
Remote Similarity 0.6154 NPC203972
Remote Similarity 0.615 NPC254798
Remote Similarity 0.6146 NPC469830
Remote Similarity 0.6146 NPC21425
Remote Similarity 0.6146 NPC219170
Remote Similarity 0.6146 NPC66083
Remote Similarity 0.6146 NPC180253
Remote Similarity 0.6145 NPC274732
Remote Similarity 0.6143 NPC161804
Remote Similarity 0.6139 NPC270301
Remote Similarity 0.6138 NPC103379
Remote Similarity 0.6138 NPC477565
Remote Similarity 0.6137 NPC49583
Remote Similarity 0.6136 NPC189661
Remote Similarity 0.6135 NPC22476
Remote Similarity 0.6134 NPC72291
Remote Similarity 0.6134 NPC124542
Remote Similarity 0.6134 NPC221864
Remote Similarity 0.6134 NPC471177
Remote Similarity 0.6134 NPC59779
Remote Similarity 0.6132 NPC127178
Remote Similarity 0.6131 NPC227778
Remote Similarity 0.6129 NPC471561
Remote Similarity 0.6127 NPC315542
Remote Similarity 0.6127 NPC276060
Remote Similarity 0.6127 NPC28425
Remote Similarity 0.6127 NPC473007
Remote Similarity 0.6124 NPC198401
Remote Similarity 0.6123 NPC110151
Remote Similarity 0.6121 NPC475774
Remote Similarity 0.6121 NPC223427
Remote Similarity 0.612 NPC476989
Remote Similarity 0.6119 NPC472331
Remote Similarity 0.6119 NPC274002
Remote Similarity 0.6119 NPC126515
Remote Similarity 0.6118 NPC323948
Remote Similarity 0.6117 NPC110741
Remote Similarity 0.6116 NPC477532
Remote Similarity 0.6114 NPC95733
Remote Similarity 0.6114 NPC325013
Remote Similarity 0.6114 NPC62101
Remote Similarity 0.6114 NPC29647
Remote Similarity 0.6111 NPC85482

Drug Structure

External Identifiers

TTD   DIB007144
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  427.17
ALogP  0.4933
MLogP  3.22
XLogP  4.944
HDA  5
HBD  2
Rotatable Bonds  11
TPSA  77.65
RO5 Violation  0