Drug ID:   | NPD7085 |
Drug Name:   | Ceritinib |
Molecular Formula:   | C28H36ClN5O3S |
Canonical SMILES:   | CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1)Cl)C)C |
Standard InCHI:   | InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) |
Standard InCHIKey:   | VERWOWGGCGHDQE-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; ChEMBL; IUPHAR/BPS |
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 |
---|---|---|
Remote Similarity | 0.6542 | NPC473432 |
Remote Similarity | 0.6457 | NPC79213 |
Remote Similarity | 0.6409 | NPC313886 |
Remote Similarity | 0.6261 | NPC25897 |
Remote Similarity | 0.621 | NPC285941 |
Remote Similarity | 0.6198 | NPC478007 |
Remote Similarity | 0.616 | NPC199667 |
Remote Similarity | 0.6151 | NPC162530 |
Remote Similarity | 0.6148 | NPC478008 |
Remote Similarity | 0.6137 | NPC52801 |
Remote Similarity | 0.6128 | NPC261388 |
Remote Similarity | 0.6118 | NPC473181 |
Remote Similarity | 0.6101 | NPC85482 |
Remote Similarity | 0.6096 | NPC24802 |
Remote Similarity | 0.6095 | NPC13397 |
Remote Similarity | 0.6085 | NPC315257 |
Remote Similarity | 0.608 | NPC49547 |
Remote Similarity | 0.6061 | NPC314948 |
Remote Similarity | 0.6054 | NPC190461 |
Remote Similarity | 0.6054 | NPC472163 |
Remote Similarity | 0.6053 | NPC475411 |
Remote Similarity | 0.6038 | NPC206372 |
Remote Similarity | 0.6038 | NPC203424 |
Remote Similarity | 0.6026 | NPC214368 |
Remote Similarity | 0.6024 | NPC30540 |
Remote Similarity | 0.6018 | NPC276674 |
Remote Similarity | 0.6018 | NPC33902 |
Remote Similarity | 0.6009 | NPC212163 |
Remote Similarity | 0.6009 | NPC222592 |
Remote Similarity | 0.6009 | NPC168486 |
Remote Similarity | 0.6 | NPC78284 |
Remote Similarity | 0.5991 | NPC478049 |
Remote Similarity | 0.5977 | NPC56271 |
Remote Similarity | 0.5976 | NPC475253 |
Remote Similarity | 0.5975 | NPC473180 |
Remote Similarity | 0.5973 | NPC249405 |
Remote Similarity | 0.5963 | NPC475393 |
Remote Similarity | 0.5957 | NPC295676 |
Remote Similarity | 0.5949 | NPC473422 |
Remote Similarity | 0.5949 | NPC470930 |
Remote Similarity | 0.5948 | NPC108847 |
Remote Similarity | 0.5944 | NPC470018 |
Remote Similarity | 0.5939 | NPC472067 |
Remote Similarity | 0.5939 | NPC472066 |
Remote Similarity | 0.5939 | NPC472031 |
Remote Similarity | 0.5922 | NPC189724 |
Remote Similarity | 0.5922 | NPC83289 |
Remote Similarity | 0.5922 | NPC212850 |
Remote Similarity | 0.592 | NPC74575 |
Remote Similarity | 0.592 | NPC257851 |
Remote Similarity | 0.5917 | NPC24954 |
Remote Similarity | 0.5917 | NPC201697 |
Remote Similarity | 0.5909 | NPC94157 |
Remote Similarity | 0.5907 | NPC208522 |
Remote Similarity | 0.5907 | NPC187022 |
Remote Similarity | 0.5907 | NPC80129 |
Remote Similarity | 0.5899 | NPC216816 |
Remote Similarity | 0.5895 | NPC320088 |
Remote Similarity | 0.5894 | NPC17565 |
Remote Similarity | 0.5885 | NPC267408 |
Remote Similarity | 0.5885 | NPC247298 |
Remote Similarity | 0.5882 | NPC156728 |
Remote Similarity | 0.5882 | NPC244606 |
Remote Similarity | 0.588 | NPC203784 |
Remote Similarity | 0.588 | NPC126519 |
Remote Similarity | 0.588 | NPC170503 |
Remote Similarity | 0.5876 | NPC478011 |
Remote Similarity | 0.587 | NPC473569 |
Remote Similarity | 0.587 | NPC312531 |
Remote Similarity | 0.5868 | NPC208284 |
Remote Similarity | 0.5867 | NPC287588 |
Remote Similarity | 0.5863 | NPC65277 |
Remote Similarity | 0.5862 | NPC472068 |
Remote Similarity | 0.5855 | NPC314176 |
Remote Similarity | 0.585 | NPC474688 |
Remote Similarity | 0.5841 | NPC476568 |
Remote Similarity | 0.5829 | NPC245974 |
Remote Similarity | 0.5826 | NPC22014 |
Remote Similarity | 0.5826 | NPC242928 |
Remote Similarity | 0.5826 | NPC230942 |
Remote Similarity | 0.5826 | NPC315498 |
Remote Similarity | 0.5826 | NPC290689 |
Remote Similarity | 0.5822 | NPC60538 |
Remote Similarity | 0.5822 | NPC207824 |
Remote Similarity | 0.5821 | NPC471321 |
Remote Similarity | 0.5821 | NPC471306 |
Remote Similarity | 0.5819 | NPC133140 |
Remote Similarity | 0.5819 | NPC195268 |
Remote Similarity | 0.5818 | NPC314861 |
Remote Similarity | 0.5817 | NPC470925 |
Remote Similarity | 0.5816 | NPC285558 |
Remote Similarity | 0.5814 | NPC41501 |
Remote Similarity | 0.5812 | NPC470023 |
Remote Similarity | 0.5809 | NPC478005 |
Remote Similarity | 0.5808 | NPC217277 |
Remote Similarity | 0.5806 | NPC225279 |
Remote Similarity | 0.5806 | NPC132642 |
Remote Similarity | 0.5804 | NPC108434 |
Remote Similarity | 0.5804 | NPC475215 |
Remote Similarity | 0.5801 | NPC474904 |
Remote Similarity | 0.5799 | NPC118511 |
Remote Similarity | 0.5789 | NPC179704 |
Remote Similarity | 0.5787 | NPC470021 |
Remote Similarity | 0.5781 | NPC329747 |
Remote Similarity | 0.578 | NPC231862 |
Remote Similarity | 0.5779 | NPC48353 |
Remote Similarity | 0.5774 | NPC162484 |
Remote Similarity | 0.5769 | NPC230313 |
Remote Similarity | 0.5767 | NPC277669 |
Remote Similarity | 0.5767 | NPC76213 |
Remote Similarity | 0.5765 | NPC469554 |
Remote Similarity | 0.5763 | NPC72211 |
Remote Similarity | 0.5761 | NPC478012 |
Remote Similarity | 0.576 | NPC280272 |
Remote Similarity | 0.5759 | NPC312872 |
Remote Similarity | 0.5756 | NPC267423 |
Remote Similarity | 0.5752 | NPC316161 |
Remote Similarity | 0.575 | NPC118832 |
Remote Similarity | 0.575 | NPC274291 |
Remote Similarity | 0.575 | NPC47059 |
Remote Similarity | 0.575 | NPC329708 |
Remote Similarity | 0.575 | NPC264166 |
Remote Similarity | 0.575 | NPC165349 |
Remote Similarity | 0.5749 | NPC473513 |
Remote Similarity | 0.5748 | NPC223242 |
Remote Similarity | 0.5746 | NPC256288 |
Remote Similarity | 0.5745 | NPC473053 |
Remote Similarity | 0.5744 | NPC476465 |
Remote Similarity | 0.574 | NPC471604 |
Remote Similarity | 0.5738 | NPC476578 |
Remote Similarity | 0.5738 | NPC476582 |
Remote Similarity | 0.5738 | NPC128823 |
Remote Similarity | 0.5738 | NPC4071 |
Remote Similarity | 0.5736 | NPC472061 |
Remote Similarity | 0.5734 | NPC25084 |
Remote Similarity | 0.5734 | NPC301163 |
Remote Similarity | 0.5734 | NPC247639 |
Remote Similarity | 0.5731 | NPC473185 |
Remote Similarity | 0.573 | NPC478013 |
Remote Similarity | 0.5728 | NPC321617 |
Remote Similarity | 0.5727 | NPC70092 |
Remote Similarity | 0.5726 | NPC302001 |
Remote Similarity | 0.5726 | NPC173080 |
Remote Similarity | 0.5726 | NPC195787 |
Remote Similarity | 0.5726 | NPC246140 |
Remote Similarity | 0.5721 | NPC4138 |
Remote Similarity | 0.5721 | NPC195538 |
Remote Similarity | 0.5721 | NPC284183 |
Remote Similarity | 0.5721 | NPC121275 |
Remote Similarity | 0.5721 | NPC2933 |
Remote Similarity | 0.572 | NPC209769 |
Remote Similarity | 0.5714 | NPC329793 |
Remote Similarity | 0.5714 | NPC66573 |
Remote Similarity | 0.5714 | NPC477564 |
Remote Similarity | 0.5714 | NPC21425 |
Remote Similarity | 0.5714 | NPC2295 |
Remote Similarity | 0.5708 | NPC79328 |
Remote Similarity | 0.5708 | NPC245816 |
Remote Similarity | 0.5708 | NPC476138 |
Remote Similarity | 0.5707 | NPC325568 |
Remote Similarity | 0.5703 | NPC139373 |
Remote Similarity | 0.5703 | NPC473179 |
Remote Similarity | 0.5703 | NPC101543 |
Remote Similarity | 0.5702 | NPC478075 |
Remote Similarity | 0.5697 | NPC144452 |
Remote Similarity | 0.5696 | NPC476202 |
Remote Similarity | 0.5696 | NPC259626 |
Remote Similarity | 0.5695 | NPC476573 |
Remote Similarity | 0.5695 | NPC35627 |
Remote Similarity | 0.5695 | NPC304659 |
Remote Similarity | 0.5695 | NPC81247 |
Remote Similarity | 0.5695 | NPC86144 |
Remote Similarity | 0.5694 | NPC314113 |
Remote Similarity | 0.5694 | NPC314682 |
Remote Similarity | 0.5692 | NPC471614 |
Remote Similarity | 0.5691 | NPC476287 |
Remote Similarity | 0.5688 | NPC93593 |
Remote Similarity | 0.5685 | NPC16452 |
Remote Similarity | 0.5685 | NPC36229 |
Remote Similarity | 0.5685 | NPC476581 |
Remote Similarity | 0.5685 | NPC471197 |
Remote Similarity | 0.5682 | NPC7393 |
Remote Similarity | 0.5682 | NPC57105 |
Remote Similarity | 0.5681 | NPC180504 |
Remote Similarity | 0.5681 | NPC473182 |
Remote Similarity | 0.5679 | NPC475910 |
Remote Similarity | 0.5679 | NPC472789 |
Remote Similarity | 0.5678 | NPC70259 |
Remote Similarity | 0.5677 | NPC176127 |
Remote Similarity | 0.5677 | NPC98197 |
Remote Similarity | 0.5677 | NPC475479 |
Remote Similarity | 0.5677 | NPC243454 |
Remote Similarity | 0.5676 | NPC131977 |
Remote Similarity | 0.5673 | NPC231163 |
Remote Similarity | 0.5673 | NPC253429 |
Remote Similarity | 0.5673 | NPC318591 |
Remote Similarity | 0.5671 | NPC476250 |
Remote Similarity | 0.5671 | NPC473615 |
Remote Similarity | 0.567 | NPC475844 |
Remote Similarity | 0.5669 | NPC157931 |
TTD   | DNCL002427 |
DrugBank   | DB09063 |
ChEMBL   | CHEMBL2403108 |
IUPHAR/BPS   | 7397 |
PharmaGKB   | |
KEGG Drug   | D10551 |
PubChem CID   | 57379345 |
ChEBI   | 78432 |
CAS Number   | 1032900-25-6 |
Molecular Weight   | 557.22 |
ALogP   | -1.7866 |
MLogP   | 3.44 |
XLogP   | 6.031 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 14 |
TPSA   | 112.56 |
RO5 Violation   | 1 |