Drug Information

Drug ID:  NPD5807
Drug Name:  Xl-281
Molecular Formula:  C24H19ClN4O4
Canonical SMILES:  COC(=Nc1nc2c([nH]1)cc(cc2)C1(O)c2ccccc2C(=O)N1c1cc(Cl)ccc1C)O
Standard InCHI:  InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)
Standard InCHIKey:  MMNNTJYFHUDSKL-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5807

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 0.7906 NPC472844
Intermediate Similarity 0.7686 NPC31700
Intermediate Similarity 0.7325 NPC132329
Intermediate Similarity 0.7315 NPC1203
Intermediate Similarity 0.7251 NPC107836
Intermediate Similarity 0.7249 NPC472842
Intermediate Similarity 0.7234 NPC282247
Intermediate Similarity 0.7093 NPC472843
Intermediate Similarity 0.7051 NPC243850
Intermediate Similarity 0.7036 NPC160898
Remote Similarity 0.6943 NPC195314
Remote Similarity 0.6935 NPC74619
Remote Similarity 0.6914 NPC272174
Remote Similarity 0.6897 NPC63109
Remote Similarity 0.6894 NPC314648
Remote Similarity 0.6889 NPC476341
Remote Similarity 0.6885 NPC474896
Remote Similarity 0.6877 NPC472207
Remote Similarity 0.6867 NPC119006
Remote Similarity 0.6863 NPC472845
Remote Similarity 0.6857 NPC31097
Remote Similarity 0.6855 NPC156003
Remote Similarity 0.6824 NPC295452
Remote Similarity 0.6824 NPC171393
Remote Similarity 0.681 NPC141454
Remote Similarity 0.6807 NPC71238
Remote Similarity 0.68 NPC243058
Remote Similarity 0.6793 NPC313345
Remote Similarity 0.6793 NPC314855
Remote Similarity 0.6793 NPC315638
Remote Similarity 0.6793 NPC313796
Remote Similarity 0.6792 NPC9894
Remote Similarity 0.679 NPC312645
Remote Similarity 0.6784 NPC90415
Remote Similarity 0.678 NPC165599
Remote Similarity 0.677 NPC203635
Remote Similarity 0.6765 NPC315545
Remote Similarity 0.6765 NPC244741
Remote Similarity 0.6765 NPC314297
Remote Similarity 0.6759 NPC35042
Remote Similarity 0.6747 NPC187145
Remote Similarity 0.6736 NPC89508
Remote Similarity 0.6722 NPC54981
Remote Similarity 0.6711 NPC160381
Remote Similarity 0.6695 NPC471944
Remote Similarity 0.6694 NPC229893
Remote Similarity 0.668 NPC314834
Remote Similarity 0.668 NPC323198
Remote Similarity 0.6667 NPC256268
Remote Similarity 0.6654 NPC472846
Remote Similarity 0.6653 NPC471191
Remote Similarity 0.6653 NPC220851
Remote Similarity 0.6641 NPC14812
Remote Similarity 0.664 NPC112547
Remote Similarity 0.6638 NPC131887
Remote Similarity 0.6627 NPC51388
Remote Similarity 0.6627 NPC69843
Remote Similarity 0.6626 NPC294620
Remote Similarity 0.6622 NPC219848
Remote Similarity 0.6614 NPC157931
Remote Similarity 0.6614 NPC476491
Remote Similarity 0.6614 NPC323244
Remote Similarity 0.6612 NPC322064
Remote Similarity 0.6601 NPC267853
Remote Similarity 0.6598 NPC116555
Remote Similarity 0.6595 NPC477633
Remote Similarity 0.6588 NPC316411
Remote Similarity 0.6585 NPC293151
Remote Similarity 0.6585 NPC267811
Remote Similarity 0.658 NPC221873
Remote Similarity 0.6579 NPC470205
Remote Similarity 0.6575 NPC328924
Remote Similarity 0.6575 NPC244897
Remote Similarity 0.6571 NPC478157
Remote Similarity 0.6569 NPC77101
Remote Similarity 0.6557 NPC6865
Remote Similarity 0.6557 NPC153980
Remote Similarity 0.6556 NPC471155
Remote Similarity 0.6542 NPC473376
Remote Similarity 0.6542 NPC132539
Remote Similarity 0.6537 NPC104712
Remote Similarity 0.6535 NPC315062
Remote Similarity 0.6534 NPC313884
Remote Similarity 0.6534 NPC98371
Remote Similarity 0.6534 NPC45048
Remote Similarity 0.6531 NPC54744
Remote Similarity 0.6529 NPC39679
Remote Similarity 0.6529 NPC270241
Remote Similarity 0.6527 NPC476073
Remote Similarity 0.6523 NPC263937
Remote Similarity 0.6523 NPC94428
Remote Similarity 0.6522 NPC274640
Remote Similarity 0.6522 NPC471762
Remote Similarity 0.6516 NPC72956
Remote Similarity 0.6515 NPC225400
Remote Similarity 0.651 NPC207686
Remote Similarity 0.6498 NPC279589
Remote Similarity 0.6498 NPC473187
Remote Similarity 0.6496 NPC116622
Remote Similarity 0.6493 NPC478006
Remote Similarity 0.6491 NPC88110
Remote Similarity 0.6488 NPC472538
Remote Similarity 0.6488 NPC470786
Remote Similarity 0.6482 NPC192712
Remote Similarity 0.648 NPC280799
Remote Similarity 0.6478 NPC471192
Remote Similarity 0.6475 NPC303951
Remote Similarity 0.6471 NPC474701
Remote Similarity 0.6468 NPC476818
Remote Similarity 0.6466 NPC48317
Remote Similarity 0.6457 NPC194740
Remote Similarity 0.6457 NPC66777
Remote Similarity 0.6452 NPC472285
Remote Similarity 0.6449 NPC82370
Remote Similarity 0.6449 NPC87413
Remote Similarity 0.6449 NPC23294
Remote Similarity 0.6447 NPC478010
Remote Similarity 0.6447 NPC478009
Remote Similarity 0.6438 NPC473666
Remote Similarity 0.6437 NPC118228
Remote Similarity 0.6437 NPC477979
Remote Similarity 0.6434 NPC284102
Remote Similarity 0.6434 NPC57453
Remote Similarity 0.6431 NPC326363
Remote Similarity 0.6423 NPC471194
Remote Similarity 0.6423 NPC471193
Remote Similarity 0.6422 NPC135601
Remote Similarity 0.6422 NPC17273
Remote Similarity 0.6422 NPC141612
Remote Similarity 0.642 NPC270918
Remote Similarity 0.6417 NPC257851
Remote Similarity 0.6406 NPC474877
Remote Similarity 0.6406 NPC475969
Remote Similarity 0.6406 NPC475859
Remote Similarity 0.6404 NPC314882
Remote Similarity 0.6395 NPC39370
Remote Similarity 0.6392 NPC33949
Remote Similarity 0.6389 NPC144452
Remote Similarity 0.6387 NPC134657
Remote Similarity 0.6387 NPC227582
Remote Similarity 0.6386 NPC238945
Remote Similarity 0.6382 NPC320968
Remote Similarity 0.6382 NPC204303
Remote Similarity 0.6382 NPC294375
Remote Similarity 0.6381 NPC303374
Remote Similarity 0.6381 NPC89987
Remote Similarity 0.6379 NPC300156
Remote Similarity 0.6379 NPC473189
Remote Similarity 0.6375 NPC323969
Remote Similarity 0.6375 NPC276657
Remote Similarity 0.6374 NPC39092
Remote Similarity 0.6367 NPC470730
Remote Similarity 0.6367 NPC471536
Remote Similarity 0.6367 NPC477175
Remote Similarity 0.6367 NPC477176
Remote Similarity 0.6367 NPC478158
Remote Similarity 0.6367 NPC470729
Remote Similarity 0.6364 NPC130570
Remote Similarity 0.636 NPC184408
Remote Similarity 0.636 NPC67288
Remote Similarity 0.636 NPC264285
Remote Similarity 0.636 NPC473310
Remote Similarity 0.636 NPC474916
Remote Similarity 0.6357 NPC63279
Remote Similarity 0.6357 NPC284888
Remote Similarity 0.6356 NPC244856
Remote Similarity 0.6353 NPC51854
Remote Similarity 0.6352 NPC283117
Remote Similarity 0.635 NPC315467
Remote Similarity 0.6349 NPC54537
Remote Similarity 0.6348 NPC91179
Remote Similarity 0.6347 NPC89549
Remote Similarity 0.6346 NPC28945
Remote Similarity 0.6345 NPC36405
Remote Similarity 0.6345 NPC3207
Remote Similarity 0.6342 NPC477177
Remote Similarity 0.634 NPC324091
Remote Similarity 0.634 NPC83111
Remote Similarity 0.6336 NPC21429
Remote Similarity 0.6336 NPC475844
Remote Similarity 0.6333 NPC74413
Remote Similarity 0.6333 NPC476175
Remote Similarity 0.6332 NPC208898
Remote Similarity 0.6332 NPC325976
Remote Similarity 0.6332 NPC297642
Remote Similarity 0.6328 NPC56109
Remote Similarity 0.6328 NPC191382
Remote Similarity 0.6327 NPC471943
Remote Similarity 0.6327 NPC210828
Remote Similarity 0.6327 NPC86834
Remote Similarity 0.6324 NPC16352
Remote Similarity 0.6322 NPC260900
Remote Similarity 0.6322 NPC101350
Remote Similarity 0.632 NPC27041
Remote Similarity 0.632 NPC314394
Remote Similarity 0.6318 NPC473186
Remote Similarity 0.6318 NPC165743
Remote Similarity 0.6316 NPC9729
Remote Similarity 0.6316 NPC91868
Remote Similarity 0.6316 NPC63971

Drug Structure

External Identifiers

TTD   DCL001166
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56931136
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  462.11
ALogP  0.4623
MLogP  3.11
XLogP  5.962
HDA  8
HBD  3
Rotatable Bonds  9
TPSA  111.04
RO5 Violation  1