Drug Information

Drug ID:  NPD8046
Drug Name:  JTK-109
Molecular Formula:  C37H33ClFN3O4
Canonical SMILES:  Clc1ccc(cc1)c1ccc(cc1COc1ccc(c(c1)F)c1nc2c(n1C1CCCCC1)ccc(c2)C(=O)O)N1CCCC1=O
Standard InCHI:  InChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)
Standard InCHIKey:  NIBYCXOKANETJM-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8046

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
Remote Similarity 0.6932 NPC187145
Remote Similarity 0.679 NPC285343
Remote Similarity 0.6783 NPC242923
Remote Similarity 0.6766 NPC9482
Remote Similarity 0.674 NPC471614
Remote Similarity 0.6704 NPC132329
Remote Similarity 0.669 NPC478009
Remote Similarity 0.6689 NPC472842
Remote Similarity 0.6679 NPC220852
Remote Similarity 0.6678 NPC116701
Remote Similarity 0.6667 NPC1203
Remote Similarity 0.6654 NPC194740
Remote Similarity 0.6654 NPC471762
Remote Similarity 0.663 NPC472844
Remote Similarity 0.6628 NPC472098
Remote Similarity 0.6618 NPC323198
Remote Similarity 0.6617 NPC157931
Remote Similarity 0.6606 NPC28945
Remote Similarity 0.6595 NPC107836
Remote Similarity 0.6593 NPC66777
Remote Similarity 0.6593 NPC39370
Remote Similarity 0.6587 NPC280638
Remote Similarity 0.6582 NPC474183
Remote Similarity 0.6581 NPC473186
Remote Similarity 0.6574 NPC478010
Remote Similarity 0.6561 NPC74619
Remote Similarity 0.6561 NPC478006
Remote Similarity 0.6557 NPC329631
Remote Similarity 0.6554 NPC280799
Remote Similarity 0.6544 NPC477633
Remote Similarity 0.6543 NPC471615
Remote Similarity 0.6541 NPC308906
Remote Similarity 0.654 NPC315467
Remote Similarity 0.6537 NPC329982
Remote Similarity 0.6533 NPC253675
Remote Similarity 0.6526 NPC472843
Remote Similarity 0.6526 NPC63109
Remote Similarity 0.6517 NPC323969
Remote Similarity 0.6517 NPC472099
Remote Similarity 0.6511 NPC295452
Remote Similarity 0.6511 NPC171393
Remote Similarity 0.6508 NPC279589
Remote Similarity 0.6504 NPC303658
Remote Similarity 0.6502 NPC471603
Remote Similarity 0.6502 NPC264176
Remote Similarity 0.6494 NPC323244
Remote Similarity 0.6489 NPC51854
Remote Similarity 0.6486 NPC45048
Remote Similarity 0.6483 NPC227824
Remote Similarity 0.6479 NPC314882
Remote Similarity 0.6479 NPC244543
Remote Similarity 0.6471 NPC274640
Remote Similarity 0.6464 NPC208522
Remote Similarity 0.6464 NPC87413
Remote Similarity 0.6464 NPC160898
Remote Similarity 0.6456 NPC303374
Remote Similarity 0.6454 NPC9729
Remote Similarity 0.6453 NPC472845
Remote Similarity 0.6449 NPC473187
Remote Similarity 0.6447 NPC116622
Remote Similarity 0.6446 NPC129897
Remote Similarity 0.6441 NPC469734
Remote Similarity 0.6437 NPC243850
Remote Similarity 0.6434 NPC478083
Remote Similarity 0.6431 NPC472067
Remote Similarity 0.6431 NPC472031
Remote Similarity 0.6431 NPC472066
Remote Similarity 0.6429 NPC75179
Remote Similarity 0.6429 NPC62995
Remote Similarity 0.6426 NPC6786
Remote Similarity 0.6424 NPC89549
Remote Similarity 0.6424 NPC191489
Remote Similarity 0.6423 NPC160666
Remote Similarity 0.6416 NPC475844
Remote Similarity 0.6415 NPC31700
Remote Similarity 0.6413 NPC208898
Remote Similarity 0.6408 NPC67401
Remote Similarity 0.6408 NPC56271
Remote Similarity 0.6407 NPC478011
Remote Similarity 0.6407 NPC220851
Remote Similarity 0.6404 NPC305984
Remote Similarity 0.6403 NPC470784
Remote Similarity 0.6403 NPC30540
Remote Similarity 0.64 NPC328924
Remote Similarity 0.6398 NPC313796
Remote Similarity 0.6398 NPC314855
Remote Similarity 0.6398 NPC315638
Remote Similarity 0.6398 NPC313345
Remote Similarity 0.6397 NPC470018
Remote Similarity 0.6394 NPC477533
Remote Similarity 0.6394 NPC128115
Remote Similarity 0.6386 NPC189079
Remote Similarity 0.6385 NPC314176
Remote Similarity 0.6374 NPC314297
Remote Similarity 0.6374 NPC315545
Remote Similarity 0.6374 NPC257851
Remote Similarity 0.637 NPC60621
Remote Similarity 0.6367 NPC184680
Remote Similarity 0.6367 NPC148183
Remote Similarity 0.6367 NPC152768
Remote Similarity 0.6364 NPC474688
Remote Similarity 0.6364 NPC470020
Remote Similarity 0.6364 NPC119006
Remote Similarity 0.6364 NPC477531
Remote Similarity 0.636 NPC472068
Remote Similarity 0.6357 NPC99891
Remote Similarity 0.6351 NPC133609
Remote Similarity 0.635 NPC252251
Remote Similarity 0.6348 NPC78609
Remote Similarity 0.6347 NPC144452
Remote Similarity 0.6344 NPC470785
Remote Similarity 0.6344 NPC101350
Remote Similarity 0.6344 NPC131486
Remote Similarity 0.6341 NPC478080
Remote Similarity 0.6338 NPC91868
Remote Similarity 0.6338 NPC63971
Remote Similarity 0.6337 NPC24370
Remote Similarity 0.6337 NPC319232
Remote Similarity 0.6337 NPC2497
Remote Similarity 0.6336 NPC315634
Remote Similarity 0.6336 NPC100734
Remote Similarity 0.6336 NPC88923
Remote Similarity 0.6333 NPC174760
Remote Similarity 0.6327 NPC209174
Remote Similarity 0.6327 NPC326363
Remote Similarity 0.6326 NPC469589
Remote Similarity 0.6325 NPC475666
Remote Similarity 0.6324 NPC51388
Remote Similarity 0.6321 NPC472207
Remote Similarity 0.6319 NPC318068
Remote Similarity 0.6316 NPC165964
Remote Similarity 0.6312 NPC477806
Remote Similarity 0.6312 NPC477805
Remote Similarity 0.6312 NPC477795
Remote Similarity 0.6312 NPC4687
Remote Similarity 0.6312 NPC291609
Remote Similarity 0.6312 NPC477796
Remote Similarity 0.631 NPC477532
Remote Similarity 0.6308 NPC235685
Remote Similarity 0.6306 NPC322064
Remote Similarity 0.6304 NPC474701
Remote Similarity 0.6302 NPC314834
Remote Similarity 0.63 NPC21638
Remote Similarity 0.63 NPC473449
Remote Similarity 0.6299 NPC477066
Remote Similarity 0.6298 NPC314648
Remote Similarity 0.6296 NPC48317
Remote Similarity 0.6296 NPC478012
Remote Similarity 0.6292 NPC250448
Remote Similarity 0.629 NPC169716
Remote Similarity 0.629 NPC81939
Remote Similarity 0.6288 NPC39679
Remote Similarity 0.628 NPC314056
Remote Similarity 0.6277 NPC478081
Remote Similarity 0.6277 NPC124300
Remote Similarity 0.6276 NPC284685
Remote Similarity 0.6276 NPC472436
Remote Similarity 0.6274 NPC300156
Remote Similarity 0.6273 NPC150239
Remote Similarity 0.6272 NPC470017
Remote Similarity 0.6272 NPC35042
Remote Similarity 0.6268 NPC310618
Remote Similarity 0.6264 NPC174758
Remote Similarity 0.6263 NPC475816
Remote Similarity 0.6263 NPC471782
Remote Similarity 0.6263 NPC471583
Remote Similarity 0.6259 NPC284888
Remote Similarity 0.6255 NPC304307
Remote Similarity 0.6255 NPC124920
Remote Similarity 0.6255 NPC34580
Remote Similarity 0.6255 NPC102008
Remote Similarity 0.6255 NPC118559
Remote Similarity 0.6255 NPC74575
Remote Similarity 0.6254 NPC472846
Remote Similarity 0.625 NPC53344
Remote Similarity 0.625 NPC198503
Remote Similarity 0.6246 NPC17437
Remote Similarity 0.6242 NPC77101
Remote Similarity 0.6241 NPC124086
Remote Similarity 0.6241 NPC35761
Remote Similarity 0.6241 NPC97746
Remote Similarity 0.6237 NPC94428
Remote Similarity 0.6237 NPC325976
Remote Similarity 0.6237 NPC263937
Remote Similarity 0.6236 NPC136924
Remote Similarity 0.6233 NPC172355
Remote Similarity 0.6232 NPC100547
Remote Similarity 0.6232 NPC237978
Remote Similarity 0.6232 NPC315822
Remote Similarity 0.6232 NPC228206
Remote Similarity 0.6228 NPC278540
Remote Similarity 0.6227 NPC46970
Remote Similarity 0.6226 NPC82548
Remote Similarity 0.6225 NPC260909
Remote Similarity 0.6223 NPC49547
Remote Similarity 0.6222 NPC169402
Remote Similarity 0.6222 NPC246658
Remote Similarity 0.6219 NPC478082
Remote Similarity 0.6219 NPC473540
Remote Similarity 0.6219 NPC477067

Drug Structure

External Identifiers

TTD   DIB009987
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  637.21
ALogP  -1.5119
MLogP  4.54
XLogP  8.808
HDA  6
HBD  1
Rotatable Bonds  11
TPSA  84.66
RO5 Violation  1