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