Drug ID:   | NPD7677 |
Drug Name:   | dual-action antibiotics, Roche |
Molecular Formula:   | C32H31FN8O10S2 |
Canonical SMILES:   | CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)O |
Standard InCHI:   | InChI=1S/C32H31FN8O10S2/c1-50-37-22(19-13-53-31(34)35-19)26(43)36-23-27(44)41-24(30(47)48)14(12-52-28(23)41)11-51-32(49)39-6-4-38(5-7-39)21-9-20-16(8-18(21)33)25(42)17(29(45)46)10-40(20)15-2-3-15/h8-10,13,15,23,28H,2-7,11-12H2,1H3,(H2,34,35)(H,36,43)(H,45,46)(H,47,48)/b37-22-/t23-,28-/m1/s1 |
Standard InCHIKey:   | FPMYMKJOKAOQMT-YJNBQFBBSA-N |
Max Developmental Stage:   | Discontinued |
Max Developmental Stage Source:   | TTD |
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 | 0.717 | NPC292265 |
Remote Similarity | 0.6852 | NPC318183 |
Remote Similarity | 0.6624 | NPC329567 |
Remote Similarity | 0.6624 | NPC330683 |
Remote Similarity | 0.6582 | NPC470786 |
Remote Similarity | 0.6582 | NPC471155 |
Remote Similarity | 0.6577 | NPC14849 |
Remote Similarity | 0.6564 | NPC473815 |
Remote Similarity | 0.6555 | NPC270241 |
Remote Similarity | 0.6547 | NPC147298 |
Remote Similarity | 0.6547 | NPC182057 |
Remote Similarity | 0.6547 | NPC131450 |
Remote Similarity | 0.654 | NPC225400 |
Remote Similarity | 0.6516 | NPC248601 |
Remote Similarity | 0.6513 | NPC472538 |
Remote Similarity | 0.6486 | NPC328611 |
Remote Similarity | 0.6476 | NPC316141 |
Remote Similarity | 0.6475 | NPC244425 |
Remote Similarity | 0.6475 | NPC15384 |
Remote Similarity | 0.6475 | NPC471197 |
Remote Similarity | 0.6449 | NPC471198 |
Remote Similarity | 0.6435 | NPC471195 |
Remote Similarity | 0.6435 | NPC471196 |
Remote Similarity | 0.6413 | NPC248862 |
Remote Similarity | 0.6387 | NPC295548 |
Remote Similarity | 0.6368 | NPC472540 |
Remote Similarity | 0.6368 | NPC472539 |
Remote Similarity | 0.6368 | NPC470787 |
Remote Similarity | 0.635 | NPC315893 |
Remote Similarity | 0.635 | NPC313587 |
Remote Similarity | 0.635 | NPC316110 |
Remote Similarity | 0.6349 | NPC285192 |
Remote Similarity | 0.6345 | NPC478141 |
Remote Similarity | 0.634 | NPC472541 |
Remote Similarity | 0.634 | NPC472542 |
Remote Similarity | 0.633 | NPC154478 |
Remote Similarity | 0.6318 | NPC138293 |
Remote Similarity | 0.6318 | NPC113056 |
Remote Similarity | 0.6311 | NPC475607 |
Remote Similarity | 0.6287 | NPC106118 |
Remote Similarity | 0.6286 | NPC471741 |
Remote Similarity | 0.6283 | NPC474081 |
Remote Similarity | 0.6267 | NPC475594 |
Remote Similarity | 0.6259 | NPC472789 |
Remote Similarity | 0.6256 | NPC474041 |
Remote Similarity | 0.6244 | NPC328270 |
Remote Similarity | 0.6239 | NPC84317 |
Remote Similarity | 0.6234 | NPC98864 |
Remote Similarity | 0.6224 | NPC473239 |
Remote Similarity | 0.6211 | NPC477516 |
Remote Similarity | 0.6184 | NPC475761 |
Remote Similarity | 0.6171 | NPC189116 |
Remote Similarity | 0.616 | NPC475609 |
Remote Similarity | 0.6157 | NPC475685 |
Remote Similarity | 0.6145 | NPC477416 |
Remote Similarity | 0.614 | NPC13470 |
Remote Similarity | 0.6135 | NPC478007 |
Remote Similarity | 0.6134 | NPC471199 |
Remote Similarity | 0.6109 | NPC248782 |
Remote Similarity | 0.6087 | NPC478008 |
Remote Similarity | 0.6082 | NPC470491 |
Remote Similarity | 0.6078 | NPC97584 |
Remote Similarity | 0.6071 | NPC471130 |
Remote Similarity | 0.604 | NPC471192 |
Remote Similarity | 0.6039 | NPC115588 |
Remote Similarity | 0.6037 | NPC185172 |
Remote Similarity | 0.6031 | NPC151171 |
Remote Similarity | 0.6025 | NPC469563 |
Remote Similarity | 0.6017 | NPC192674 |
Remote Similarity | 0.6009 | NPC27904 |
Remote Similarity | 0.6009 | NPC302235 |
Remote Similarity | 0.6 | NPC478012 |
Remote Similarity | 0.6 | NPC478011 |
Remote Similarity | 0.6 | NPC471191 |
Remote Similarity | 0.5991 | NPC472118 |
Remote Similarity | 0.5984 | NPC153980 |
Remote Similarity | 0.5984 | NPC471194 |
Remote Similarity | 0.5984 | NPC471193 |
Remote Similarity | 0.5984 | NPC6865 |
Remote Similarity | 0.5982 | NPC293458 |
Remote Similarity | 0.5982 | NPC88970 |
Remote Similarity | 0.5979 | NPC314176 |
Remote Similarity | 0.5978 | NPC314056 |
Remote Similarity | 0.5976 | NPC147983 |
Remote Similarity | 0.5976 | NPC177996 |
Remote Similarity | 0.5968 | NPC220594 |
Remote Similarity | 0.5968 | NPC469562 |
Remote Similarity | 0.5967 | NPC471944 |
Remote Similarity | 0.5951 | NPC469578 |
Remote Similarity | 0.5947 | NPC315388 |
Remote Similarity | 0.5944 | NPC72956 |
Remote Similarity | 0.594 | NPC471742 |
Remote Similarity | 0.5932 | NPC14994 |
Remote Similarity | 0.5929 | NPC470069 |
Remote Similarity | 0.5929 | NPC52059 |
Remote Similarity | 0.5918 | NPC476252 |
Remote Similarity | 0.5917 | NPC202812 |
Remote Similarity | 0.5914 | NPC478013 |
Remote Similarity | 0.5914 | NPC122886 |
Remote Similarity | 0.5911 | NPC469577 |
Remote Similarity | 0.5911 | NPC475410 |
Remote Similarity | 0.5905 | NPC99043 |
Remote Similarity | 0.5905 | NPC218594 |
Remote Similarity | 0.5905 | NPC475094 |
Remote Similarity | 0.5904 | NPC191817 |
Remote Similarity | 0.5904 | NPC475359 |
Remote Similarity | 0.5903 | NPC472114 |
Remote Similarity | 0.5903 | NPC472115 |
Remote Similarity | 0.59 | NPC89987 |
Remote Similarity | 0.5897 | NPC470317 |
Remote Similarity | 0.589 | NPC150308 |
Remote Similarity | 0.5887 | NPC478005 |
Remote Similarity | 0.5882 | NPC313293 |
Remote Similarity | 0.5882 | NPC117032 |
Remote Similarity | 0.5877 | NPC224970 |
Remote Similarity | 0.5877 | NPC167724 |
Remote Similarity | 0.5877 | NPC223595 |
Remote Similarity | 0.5873 | NPC477979 |
Remote Similarity | 0.5872 | NPC285923 |
Remote Similarity | 0.5862 | NPC186669 |
Remote Similarity | 0.5858 | NPC129909 |
Remote Similarity | 0.5848 | NPC123241 |
Remote Similarity | 0.5848 | NPC61013 |
Remote Similarity | 0.5847 | NPC478075 |
Remote Similarity | 0.5844 | NPC469726 |
Remote Similarity | 0.5844 | NPC329338 |
Remote Similarity | 0.5844 | NPC470548 |
Remote Similarity | 0.5841 | NPC476231 |
Remote Similarity | 0.584 | NPC284706 |
Remote Similarity | 0.5833 | NPC317752 |
Remote Similarity | 0.583 | NPC159963 |
Remote Similarity | 0.5826 | NPC472116 |
Remote Similarity | 0.5822 | NPC263709 |
Remote Similarity | 0.5822 | NPC36495 |
Remote Similarity | 0.5822 | NPC63210 |
Remote Similarity | 0.5822 | NPC310403 |
Remote Similarity | 0.5822 | NPC243673 |
Remote Similarity | 0.5822 | NPC97380 |
Remote Similarity | 0.5822 | NPC193410 |
Remote Similarity | 0.5822 | NPC148468 |
Remote Similarity | 0.5819 | NPC471743 |
Remote Similarity | 0.5818 | NPC300596 |
Remote Similarity | 0.5818 | NPC237649 |
Remote Similarity | 0.5817 | NPC63279 |
Remote Similarity | 0.5814 | NPC64216 |
Remote Similarity | 0.5806 | NPC471680 |
Remote Similarity | 0.5801 | NPC21752 |
Remote Similarity | 0.5801 | NPC293255 |
Remote Similarity | 0.5801 | NPC210415 |
Remote Similarity | 0.5801 | NPC181138 |
Remote Similarity | 0.5801 | NPC276993 |
Remote Similarity | 0.5801 | NPC298851 |
Remote Similarity | 0.5799 | NPC324445 |
Remote Similarity | 0.5796 | NPC474058 |
Remote Similarity | 0.5796 | NPC248117 |
Remote Similarity | 0.5795 | NPC297642 |
Remote Similarity | 0.5794 | NPC318299 |
Remote Similarity | 0.5789 | NPC143325 |
Remote Similarity | 0.5787 | NPC471164 |
Remote Similarity | 0.5785 | NPC19692 |
Remote Similarity | 0.5785 | NPC220151 |
Remote Similarity | 0.578 | NPC470822 |
Remote Similarity | 0.578 | NPC314186 |
Remote Similarity | 0.5779 | NPC475196 |
Remote Similarity | 0.5779 | NPC476143 |
Remote Similarity | 0.5778 | NPC153694 |
Remote Similarity | 0.5778 | NPC211525 |
Remote Similarity | 0.5774 | NPC316405 |
Remote Similarity | 0.5772 | NPC469732 |
Remote Similarity | 0.5769 | NPC6974 |
Remote Similarity | 0.5766 | NPC329833 |
Remote Similarity | 0.5766 | NPC314223 |
Remote Similarity | 0.5765 | NPC312645 |
Remote Similarity | 0.5764 | NPC182131 |
Remote Similarity | 0.5764 | NPC214960 |
Remote Similarity | 0.5764 | NPC279527 |
Remote Similarity | 0.576 | NPC475259 |
Remote Similarity | 0.5755 | NPC123395 |
Remote Similarity | 0.5753 | NPC315061 |
Remote Similarity | 0.5751 | NPC203202 |
Remote Similarity | 0.5751 | NPC14812 |
Remote Similarity | 0.5751 | NPC264482 |
Remote Similarity | 0.5747 | NPC186351 |
Remote Similarity | 0.5745 | NPC153554 |
Remote Similarity | 0.5745 | NPC166169 |
Remote Similarity | 0.5745 | NPC472999 |
Remote Similarity | 0.5743 | NPC313345 |
Remote Similarity | 0.5743 | NPC313796 |
Remote Similarity | 0.5743 | NPC315638 |
Remote Similarity | 0.5743 | NPC470490 |
Remote Similarity | 0.5743 | NPC314855 |
Remote Similarity | 0.5739 | NPC313966 |
Remote Similarity | 0.5739 | NPC315411 |
Remote Similarity | 0.5739 | NPC314254 |
Remote Similarity | 0.5738 | NPC469736 |
Remote Similarity | 0.5727 | NPC478039 |
Remote Similarity | 0.5726 | NPC92803 |
Remote Similarity | 0.5726 | NPC203628 |
Remote Similarity | 0.5726 | NPC14325 |
Remote Similarity | 0.5726 | NPC25401 |
TTD   | DIB014072 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 770.16 |
ALogP   | -1.4772 |
MLogP   | 2.67 |
XLogP   | 2.736 |
HDA   | 16 |
HBD   | 5 |
Rotatable Bonds   | 17 |
TPSA   | 288.66 |
RO5 Violation   | 2 |