Drug Information

Drug ID:  NPD4591
Drug Name:  
Molecular Formula:  C21H26ClN3O2
Canonical SMILES:  COc1cc(NC)c(cc1C(=N[C@@H]1CCN([C@@H]1C)Cc1ccccc1)O)Cl
Standard InCHI:  InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
Standard InCHIKey:  KRVOJOCLBAAKSJ-RDTXWAMCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4591

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 0.7079 NPC243834
Intermediate Similarity 0.7079 NPC70956
Remote Similarity 0.695 NPC474059
Remote Similarity 0.6935 NPC232872
Remote Similarity 0.6905 NPC475910
Remote Similarity 0.6893 NPC329747
Remote Similarity 0.6888 NPC70092
Remote Similarity 0.6827 NPC475085
Remote Similarity 0.6827 NPC291535
Remote Similarity 0.6827 NPC475112
Remote Similarity 0.6822 NPC469592
Remote Similarity 0.6822 NPC471080
Remote Similarity 0.6809 NPC469428
Remote Similarity 0.6777 NPC193777
Remote Similarity 0.6736 NPC208280
Remote Similarity 0.6731 NPC121772
Remote Similarity 0.673 NPC476106
Remote Similarity 0.6715 NPC72211
Remote Similarity 0.67 NPC84478
Remote Similarity 0.6699 NPC232600
Remote Similarity 0.6697 NPC469594
Remote Similarity 0.6682 NPC11464
Remote Similarity 0.6667 NPC478074
Remote Similarity 0.6667 NPC166655
Remote Similarity 0.665 NPC473432
Remote Similarity 0.665 NPC131017
Remote Similarity 0.6636 NPC189661
Remote Similarity 0.6636 NPC469589
Remote Similarity 0.6621 NPC303658
Remote Similarity 0.6618 NPC70259
Remote Similarity 0.6618 NPC13880
Remote Similarity 0.6618 NPC303214
Remote Similarity 0.6607 NPC473185
Remote Similarity 0.6606 NPC148183
Remote Similarity 0.6606 NPC152768
Remote Similarity 0.6596 NPC219383
Remote Similarity 0.6585 NPC28510
Remote Similarity 0.6585 NPC22476
Remote Similarity 0.6584 NPC94943
Remote Similarity 0.657 NPC205934
Remote Similarity 0.657 NPC43787
Remote Similarity 0.6557 NPC162484
Remote Similarity 0.6544 NPC48353
Remote Similarity 0.6535 NPC190007
Remote Similarity 0.6532 NPC310118
Remote Similarity 0.6516 NPC193267
Remote Similarity 0.6516 NPC213530
Remote Similarity 0.6516 NPC473179
Remote Similarity 0.6505 NPC203628
Remote Similarity 0.6495 NPC472111
Remote Similarity 0.6493 NPC315957
Remote Similarity 0.6493 NPC329793
Remote Similarity 0.6492 NPC315257
Remote Similarity 0.6488 NPC477186
Remote Similarity 0.6486 NPC128115
Remote Similarity 0.6485 NPC212535
Remote Similarity 0.6482 NPC168153
Remote Similarity 0.6479 NPC223427
Remote Similarity 0.6473 NPC204970
Remote Similarity 0.6471 NPC473041
Remote Similarity 0.6465 NPC474409
Remote Similarity 0.6462 NPC70172
Remote Similarity 0.6462 NPC232727
Remote Similarity 0.6457 NPC477532
Remote Similarity 0.6456 NPC174629
Remote Similarity 0.6455 NPC170114
Remote Similarity 0.6453 NPC62069
Remote Similarity 0.645 NPC283152
Remote Similarity 0.6449 NPC285558
Remote Similarity 0.6449 NPC87714
Remote Similarity 0.6444 NPC184437
Remote Similarity 0.6442 NPC307963
Remote Similarity 0.6435 NPC470931
Remote Similarity 0.6432 NPC199277
Remote Similarity 0.6432 NPC135887
Remote Similarity 0.6429 NPC280272
Remote Similarity 0.6425 NPC305984
Remote Similarity 0.6425 NPC29647
Remote Similarity 0.6418 NPC72980
Remote Similarity 0.6415 NPC25897
Remote Similarity 0.6413 NPC174760
Remote Similarity 0.6413 NPC150239
Remote Similarity 0.6409 NPC470549
Remote Similarity 0.6406 NPC209769
Remote Similarity 0.6404 NPC471785
Remote Similarity 0.6404 NPC176127
Remote Similarity 0.6398 NPC100863
Remote Similarity 0.6393 NPC316981
Remote Similarity 0.6392 NPC79328
Remote Similarity 0.6388 NPC187145
Remote Similarity 0.6388 NPC110151
Remote Similarity 0.6385 NPC476044
Remote Similarity 0.6385 NPC267423
Remote Similarity 0.6381 NPC251090
Remote Similarity 0.6381 NPC194967
Remote Similarity 0.638 NPC183407
Remote Similarity 0.6379 NPC473183
Remote Similarity 0.6377 NPC471593
Remote Similarity 0.6376 NPC300114
Remote Similarity 0.6376 NPC471304
Remote Similarity 0.6376 NPC123976
Remote Similarity 0.6376 NPC167860
Remote Similarity 0.6368 NPC128823
Remote Similarity 0.6368 NPC9475
Remote Similarity 0.6368 NPC18487
Remote Similarity 0.6364 NPC473184
Remote Similarity 0.636 NPC194740
Remote Similarity 0.6359 NPC177404
Remote Similarity 0.6359 NPC230942
Remote Similarity 0.6359 NPC315498
Remote Similarity 0.6355 NPC52801
Remote Similarity 0.6355 NPC295898
Remote Similarity 0.6351 NPC153042
Remote Similarity 0.6351 NPC472191
Remote Similarity 0.6347 NPC87413
Remote Similarity 0.6346 NPC475411
Remote Similarity 0.6346 NPC92111
Remote Similarity 0.6345 NPC19555
Remote Similarity 0.6339 NPC132642
Remote Similarity 0.6339 NPC477533
Remote Similarity 0.6338 NPC249040
Remote Similarity 0.6333 NPC476689
Remote Similarity 0.6333 NPC230313
Remote Similarity 0.6333 NPC243626
Remote Similarity 0.6333 NPC476685
Remote Similarity 0.6333 NPC476687
Remote Similarity 0.633 NPC201697
Remote Similarity 0.6326 NPC473460
Remote Similarity 0.6323 NPC247803
Remote Similarity 0.6318 NPC119722
Remote Similarity 0.6316 NPC114335
Remote Similarity 0.6316 NPC141915
Remote Similarity 0.6316 NPC79213
Remote Similarity 0.6316 NPC280964
Remote Similarity 0.6311 NPC33902
Remote Similarity 0.6311 NPC276674
Remote Similarity 0.6306 NPC330009
Remote Similarity 0.6303 NPC472193
Remote Similarity 0.6298 NPC76748
Remote Similarity 0.6296 NPC470930
Remote Similarity 0.6296 NPC473422
Remote Similarity 0.629 NPC266931
Remote Similarity 0.6288 NPC252251
Remote Similarity 0.6286 NPC106937
Remote Similarity 0.6283 NPC162748
Remote Similarity 0.628 NPC46580
Remote Similarity 0.6278 NPC169402
Remote Similarity 0.6274 NPC161804
Remote Similarity 0.6267 NPC261388
Remote Similarity 0.6263 NPC238430
Remote Similarity 0.6262 NPC474498
Remote Similarity 0.6261 NPC116238
Remote Similarity 0.6256 NPC174672
Remote Similarity 0.625 NPC96321
Remote Similarity 0.625 NPC85482
Remote Similarity 0.625 NPC473105
Remote Similarity 0.625 NPC323198
Remote Similarity 0.625 NPC296527
Remote Similarity 0.625 NPC310894
Remote Similarity 0.6244 NPC94157
Remote Similarity 0.6244 NPC264176
Remote Similarity 0.6239 NPC60621
Remote Similarity 0.6239 NPC177056
Remote Similarity 0.6238 NPC288943
Remote Similarity 0.6238 NPC114039
Remote Similarity 0.6238 NPC206109
Remote Similarity 0.6237 NPC2295
Remote Similarity 0.6237 NPC477564
Remote Similarity 0.6234 NPC477531
Remote Similarity 0.6234 NPC475253
Remote Similarity 0.6233 NPC3207
Remote Similarity 0.6231 NPC209377
Remote Similarity 0.6228 NPC115588
Remote Similarity 0.6228 NPC21638
Remote Similarity 0.6227 NPC269449
Remote Similarity 0.6226 NPC242209
Remote Similarity 0.6225 NPC283999
Remote Similarity 0.6221 NPC475147
Remote Similarity 0.622 NPC474904
Remote Similarity 0.622 NPC283207
Remote Similarity 0.622 NPC5630
Remote Similarity 0.6219 NPC73280
Remote Similarity 0.6218 NPC26872
Remote Similarity 0.6216 NPC140888
Remote Similarity 0.6213 NPC470784
Remote Similarity 0.6212 NPC254700
Remote Similarity 0.6212 NPC299582
Remote Similarity 0.6212 NPC471178
Remote Similarity 0.6207 NPC285941
Remote Similarity 0.6207 NPC127082
Remote Similarity 0.6207 NPC477187
Remote Similarity 0.6207 NPC228040
Remote Similarity 0.6207 NPC96890
Remote Similarity 0.6207 NPC43275
Remote Similarity 0.6205 NPC26850
Remote Similarity 0.6202 NPC21425
Remote Similarity 0.6201 NPC227908
Remote Similarity 0.6201 NPC476950
Remote Similarity 0.62 NPC56887
Remote Similarity 0.62 NPC193853

Drug Structure

External Identifiers

TTD   DPR000037
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   156333
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  387.17
ALogP  -0.1204
MLogP  3.11
XLogP  4.725
HDA  4
HBD  2
Rotatable Bonds  11
TPSA  57.09
RO5 Violation  0