Drug ID:   | NPD6910 |
Drug Name:   | Patupilone |
Molecular Formula:   | C27H41NO6S |
Canonical SMILES:   | O=C1O[C@@H](C[C@@H]2O[C@]2(C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C |
Standard InCHI:   | InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 |
Standard InCHIKey:   | QXRSDHAAWVKZLJ-PVYNADRNSA-N |
Max Developmental Stage:   | Phase 3 |
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 |
---|---|---|
High Similarity | 1.0 | NPC21126 |
High Similarity | 0.9931 | NPC212214 |
High Similarity | 0.9796 | NPC312887 |
High Similarity | 0.9795 | NPC474538 |
High Similarity | 0.9795 | NPC52587 |
High Similarity | 0.9793 | NPC202591 |
High Similarity | 0.9792 | NPC206724 |
High Similarity | 0.9792 | NPC474515 |
High Similarity | 0.9728 | NPC231110 |
High Similarity | 0.9586 | NPC185665 |
High Similarity | 0.9586 | NPC474094 |
High Similarity | 0.9586 | NPC475737 |
High Similarity | 0.9521 | NPC109498 |
High Similarity | 0.9521 | NPC252616 |
High Similarity | 0.9521 | NPC61667 |
High Similarity | 0.9521 | NPC163147 |
High Similarity | 0.9521 | NPC154873 |
High Similarity | 0.9521 | NPC474090 |
High Similarity | 0.9521 | NPC32583 |
High Similarity | 0.9521 | NPC45576 |
High Similarity | 0.9456 | NPC268063 |
High Similarity | 0.9456 | NPC224609 |
High Similarity | 0.9452 | NPC474067 |
High Similarity | 0.9448 | NPC474103 |
High Similarity | 0.9448 | NPC474068 |
High Similarity | 0.9448 | NPC82436 |
High Similarity | 0.9448 | NPC474064 |
High Similarity | 0.9384 | NPC21449 |
High Similarity | 0.9384 | NPC474079 |
High Similarity | 0.9384 | NPC475683 |
High Similarity | 0.9384 | NPC157194 |
High Similarity | 0.9384 | NPC474080 |
High Similarity | 0.9384 | NPC474102 |
High Similarity | 0.9267 | NPC127775 |
High Similarity | 0.911 | NPC474069 |
Intermediate Similarity | 0.8367 | NPC474070 |
Intermediate Similarity | 0.7891 | NPC475604 |
Intermediate Similarity | 0.7687 | NPC475568 |
Intermediate Similarity | 0.7305 | NPC315252 |
Intermediate Similarity | 0.7251 | NPC54983 |
Intermediate Similarity | 0.7193 | NPC12660 |
Intermediate Similarity | 0.716 | NPC190329 |
Intermediate Similarity | 0.7037 | NPC469801 |
Remote Similarity | 0.6959 | NPC186452 |
Remote Similarity | 0.6919 | NPC211555 |
Remote Similarity | 0.6909 | NPC319751 |
Remote Similarity | 0.6786 | NPC119481 |
Remote Similarity | 0.6726 | NPC473398 |
Remote Similarity | 0.6629 | NPC101980 |
Remote Similarity | 0.6629 | NPC470146 |
Remote Similarity | 0.6629 | NPC97078 |
Remote Similarity | 0.6441 | NPC56058 |
Remote Similarity | 0.6441 | NPC522 |
Remote Similarity | 0.6348 | NPC210424 |
Remote Similarity | 0.6333 | NPC475554 |
Remote Similarity | 0.6319 | NPC164006 |
Remote Similarity | 0.6292 | NPC216720 |
Remote Similarity | 0.6269 | NPC165538 |
Remote Similarity | 0.625 | NPC122427 |
Remote Similarity | 0.6237 | NPC132662 |
Remote Similarity | 0.6216 | NPC473704 |
Remote Similarity | 0.6186 | NPC469858 |
Remote Similarity | 0.6166 | NPC329961 |
Remote Similarity | 0.6162 | NPC134480 |
Remote Similarity | 0.6011 | NPC14101 |
Remote Similarity | 0.6 | NPC24990 |
Remote Similarity | 0.5971 | NPC475350 |
Remote Similarity | 0.5971 | NPC145178 |
Remote Similarity | 0.5971 | NPC14877 |
Remote Similarity | 0.5895 | NPC161242 |
Remote Similarity | 0.5886 | NPC475390 |
Remote Similarity | 0.5885 | NPC251036 |
Remote Similarity | 0.5812 | NPC476080 |
Remote Similarity | 0.5812 | NPC475534 |
Remote Similarity | 0.5806 | NPC473886 |
Remote Similarity | 0.58 | NPC106235 |
Remote Similarity | 0.58 | NPC239660 |
Remote Similarity | 0.5798 | NPC476103 |
Remote Similarity | 0.5751 | NPC25316 |
Remote Similarity | 0.5751 | NPC263485 |
Remote Similarity | 0.5751 | NPC229160 |
Remote Similarity | 0.5721 | NPC475196 |
Remote Similarity | 0.5699 | NPC475330 |
Remote Similarity | 0.5692 | NPC161143 |
Remote Similarity | 0.567 | NPC174652 |
TTD   | DNC000616 |
DrugBank   | DB03010 |
ChEMBL   | CHEMBL94657 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 448013 |
ChEBI   | 31550 |
CAS Number   | 152044-54-7 |
Molecular Weight   | 507.27 |
ALogP   | 1.3919 |
MLogP   | 3.55 |
XLogP   | 2.924 |
HDA   | 7 |
HBD   | 2 |
Rotatable Bonds   | 11 |
TPSA   | 137.49 |
RO5 Violation   | 0 |