Drug Information

Drug ID:  NPD4312
Drug Name:  Deferasirox
Molecular Formula:  C21H15N3O4
Canonical SMILES:  OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O
Standard InCHI:  InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
Standard InCHIKey:  BOFQWVMAQOTZIW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4312

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 0.8421 NPC62995
Intermediate Similarity 0.7557 NPC48317
Intermediate Similarity 0.7317 NPC144114
Intermediate Similarity 0.726 NPC39679
Intermediate Similarity 0.7233 NPC477891
Intermediate Similarity 0.7192 NPC208060
Intermediate Similarity 0.7188 NPC3207
Intermediate Similarity 0.7182 NPC210828
Intermediate Similarity 0.7182 NPC86834
Intermediate Similarity 0.7175 NPC250448
Intermediate Similarity 0.7162 NPC23294
Intermediate Similarity 0.7117 NPC303951
Intermediate Similarity 0.71 NPC187145
Intermediate Similarity 0.7085 NPC87413
Intermediate Similarity 0.7061 NPC174760
Intermediate Similarity 0.7044 NPC278874
Intermediate Similarity 0.7025 NPC9729
Intermediate Similarity 0.7009 NPC9894
Remote Similarity 0.6996 NPC51854
Remote Similarity 0.699 NPC303225
Remote Similarity 0.6976 NPC476686
Remote Similarity 0.6976 NPC105758
Remote Similarity 0.6976 NPC476688
Remote Similarity 0.6935 NPC74619
Remote Similarity 0.6931 NPC224632
Remote Similarity 0.693 NPC169402
Remote Similarity 0.6926 NPC220851
Remote Similarity 0.6916 NPC118228
Remote Similarity 0.6913 NPC150239
Remote Similarity 0.6906 NPC243850
Remote Similarity 0.6906 NPC4687
Remote Similarity 0.6903 NPC471603
Remote Similarity 0.69 NPC247803
Remote Similarity 0.6895 NPC63109
Remote Similarity 0.6849 NPC306376
Remote Similarity 0.6842 NPC116238
Remote Similarity 0.684 NPC285923
Remote Similarity 0.6837 NPC144381
Remote Similarity 0.683 NPC283117
Remote Similarity 0.6789 NPC276517
Remote Similarity 0.6786 NPC300156
Remote Similarity 0.6784 NPC294375
Remote Similarity 0.6778 NPC208898
Remote Similarity 0.6776 NPC194040
Remote Similarity 0.6773 NPC472284
Remote Similarity 0.677 NPC325297
Remote Similarity 0.6766 NPC2497
Remote Similarity 0.6765 NPC132329
Remote Similarity 0.6753 NPC184408
Remote Similarity 0.6752 NPC130570
Remote Similarity 0.6752 NPC51388
Remote Similarity 0.6751 NPC116622
Remote Similarity 0.6749 NPC295452
Remote Similarity 0.6749 NPC171393
Remote Similarity 0.6729 NPC241025
Remote Similarity 0.6713 NPC472289
Remote Similarity 0.6713 NPC230805
Remote Similarity 0.6699 NPC474409
Remote Similarity 0.6698 NPC160381
Remote Similarity 0.6696 NPC134848
Remote Similarity 0.6683 NPC164664
Remote Similarity 0.6681 NPC321428
Remote Similarity 0.6681 NPC249583
Remote Similarity 0.6681 NPC310211
Remote Similarity 0.6681 NPC308137
Remote Similarity 0.668 NPC473187
Remote Similarity 0.6667 NPC280714
Remote Similarity 0.6667 NPC280799
Remote Similarity 0.6667 NPC206186
Remote Similarity 0.6667 NPC330009
Remote Similarity 0.6653 NPC474701
Remote Similarity 0.6651 NPC256268
Remote Similarity 0.6651 NPC94943
Remote Similarity 0.6639 NPC315822
Remote Similarity 0.6638 NPC293151
Remote Similarity 0.6636 NPC212535
Remote Similarity 0.6624 NPC276657
Remote Similarity 0.6623 NPC237740
Remote Similarity 0.6622 NPC317572
Remote Similarity 0.662 NPC150308
Remote Similarity 0.6609 NPC264285
Remote Similarity 0.6608 NPC270918
Remote Similarity 0.6606 NPC472193
Remote Similarity 0.6606 NPC83111
Remote Similarity 0.6605 NPC190007
Remote Similarity 0.6605 NPC203635
Remote Similarity 0.6604 NPC219848
Remote Similarity 0.6596 NPC198503
Remote Similarity 0.6595 NPC469928
Remote Similarity 0.6594 NPC309845
Remote Similarity 0.6591 NPC230403
Remote Similarity 0.6584 NPC6786
Remote Similarity 0.6582 NPC179287
Remote Similarity 0.658 NPC39500
Remote Similarity 0.6577 NPC141454
Remote Similarity 0.6569 NPC274640
Remote Similarity 0.6564 NPC45190
Remote Similarity 0.6564 NPC472287
Remote Similarity 0.6564 NPC472286
Remote Similarity 0.6562 NPC213308
Remote Similarity 0.656 NPC183805
Remote Similarity 0.6558 NPC243058
Remote Similarity 0.6553 NPC322644
Remote Similarity 0.6552 NPC77101
Remote Similarity 0.6549 NPC476098
Remote Similarity 0.6549 NPC165599
Remote Similarity 0.6547 NPC474916
Remote Similarity 0.6538 NPC46561
Remote Similarity 0.6535 NPC244741
Remote Similarity 0.6535 NPC53344
Remote Similarity 0.6533 NPC471944
Remote Similarity 0.6525 NPC473317
Remote Similarity 0.6524 NPC148183
Remote Similarity 0.6524 NPC322064
Remote Similarity 0.6524 NPC152768
Remote Similarity 0.652 NPC314648
Remote Similarity 0.6513 NPC471615
Remote Similarity 0.6506 NPC218388
Remote Similarity 0.6502 NPC90229
Remote Similarity 0.65 NPC471762
Remote Similarity 0.6498 NPC16352
Remote Similarity 0.6492 NPC160898
Remote Similarity 0.6476 NPC200836
Remote Similarity 0.6473 NPC102008
Remote Similarity 0.6468 NPC90415
Remote Similarity 0.6466 NPC178858
Remote Similarity 0.6453 NPC74969
Remote Similarity 0.6449 NPC15801
Remote Similarity 0.6446 NPC119006
Remote Similarity 0.6444 NPC125597
Remote Similarity 0.6441 NPC45850
Remote Similarity 0.6432 NPC66777
Remote Similarity 0.6432 NPC57398
Remote Similarity 0.6429 NPC153042
Remote Similarity 0.6429 NPC70956
Remote Similarity 0.6429 NPC243834
Remote Similarity 0.6429 NPC144452
Remote Similarity 0.6426 NPC246658
Remote Similarity 0.6426 NPC27041
Remote Similarity 0.6422 NPC220337
Remote Similarity 0.6422 NPC295158
Remote Similarity 0.6422 NPC82370
Remote Similarity 0.6419 NPC313345
Remote Similarity 0.6419 NPC315638
Remote Similarity 0.6419 NPC314855
Remote Similarity 0.6419 NPC313796
Remote Similarity 0.6419 NPC88363
Remote Similarity 0.6416 NPC45459
Remote Similarity 0.6416 NPC315491
Remote Similarity 0.6409 NPC246700
Remote Similarity 0.6402 NPC84347
Remote Similarity 0.64 NPC469734
Remote Similarity 0.6391 NPC315545
Remote Similarity 0.6391 NPC183777
Remote Similarity 0.6391 NPC314297
Remote Similarity 0.639 NPC157931
Remote Similarity 0.6384 NPC242209
Remote Similarity 0.6382 NPC285343
Remote Similarity 0.6381 NPC89549
Remote Similarity 0.6379 NPC124086
Remote Similarity 0.6377 NPC116573
Remote Similarity 0.6371 NPC208084
Remote Similarity 0.6371 NPC475844
Remote Similarity 0.6368 NPC473821
Remote Similarity 0.6368 NPC89508
Remote Similarity 0.6368 NPC31700
Remote Similarity 0.6364 NPC254762
Remote Similarity 0.636 NPC475085
Remote Similarity 0.636 NPC291535
Remote Similarity 0.636 NPC475112
Remote Similarity 0.6356 NPC312645
Remote Similarity 0.6352 NPC242923
Remote Similarity 0.6352 NPC187501
Remote Similarity 0.635 NPC60553
Remote Similarity 0.6347 NPC476341
Remote Similarity 0.6345 NPC128115
Remote Similarity 0.6343 NPC72980
Remote Similarity 0.6341 NPC35042
Remote Similarity 0.6339 NPC93390
Remote Similarity 0.6339 NPC146724
Remote Similarity 0.6335 NPC221873
Remote Similarity 0.6333 NPC314633
Remote Similarity 0.6332 NPC53144
Remote Similarity 0.6329 NPC477889
Remote Similarity 0.6325 NPC12344
Remote Similarity 0.632 NPC88008
Remote Similarity 0.6318 NPC121069
Remote Similarity 0.6313 NPC271792
Remote Similarity 0.6313 NPC478032
Remote Similarity 0.6311 NPC474688
Remote Similarity 0.6309 NPC314834
Remote Similarity 0.6307 NPC97746
Remote Similarity 0.6303 NPC74360
Remote Similarity 0.6301 NPC320394
Remote Similarity 0.6301 NPC207851
Remote Similarity 0.6293 NPC470931
Remote Similarity 0.629 NPC238242
Remote Similarity 0.629 NPC473815
Remote Similarity 0.6286 NPC207686
Remote Similarity 0.6286 NPC199737

Drug Structure

External Identifiers

TTD  
DrugBank   DB01609
ChEMBL   CHEMBL550348
IUPHAR/BPS  
PharmaGKB   PA164760843
KEGG Drug   D03669
PubChem CID  
ChEBI   49005
CAS Number  201530-41-8

Drug Properties

Molecular Weight  373.11
ALogP  -1.1472
MLogP  3
XLogP  4.564
HDA  5
HBD  3
Rotatable Bonds  7
TPSA  107.95
RO5 Violation  0