Drug ID:   | NPD3314 |
Drug Name:   | SYN-987 |
Molecular Formula:   | C19H18F2N6O3 |
Canonical SMILES:   | Fc1c(N2CCC(C2)n2ccnn2)c(F)c2c(c1N)c(=O)c(cn2C1CC1)C(=O)O |
Standard InCHI:   | InChI=1S/C19H18F2N6O3/c20-13-15(22)12-16(26(9-1-2-9)8-11(18(12)28)19(29)30)14(21)17(13)25-5-3-10(7-25)27-6-4-23-24-27/h4,6,8-10H,1-3,5,7,22H2,(H,29,30) |
Standard InCHIKey:   | VTNJFSSLVQOXCY-UHFFFAOYSA-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 | 0.7849 | NPC292265 |
Intermediate Similarity | 0.766 | NPC318183 |
Intermediate Similarity | 0.7538 | NPC316141 |
Intermediate Similarity | 0.75 | NPC202812 |
Remote Similarity | 0.6786 | NPC229893 |
Remote Similarity | 0.6651 | NPC474916 |
Remote Similarity | 0.6633 | NPC293458 |
Remote Similarity | 0.6617 | NPC469529 |
Remote Similarity | 0.6615 | NPC36495 |
Remote Similarity | 0.6605 | NPC57398 |
Remote Similarity | 0.6555 | NPC83111 |
Remote Similarity | 0.649 | NPC62749 |
Remote Similarity | 0.648 | NPC123241 |
Remote Similarity | 0.6468 | NPC472118 |
Remote Similarity | 0.6441 | NPC72956 |
Remote Similarity | 0.6429 | NPC321708 |
Remote Similarity | 0.6413 | NPC6865 |
Remote Similarity | 0.6413 | NPC153980 |
Remote Similarity | 0.6407 | NPC476491 |
Remote Similarity | 0.6394 | NPC97584 |
Remote Similarity | 0.6394 | NPC46895 |
Remote Similarity | 0.6381 | NPC17059 |
Remote Similarity | 0.6349 | NPC178858 |
Remote Similarity | 0.6349 | NPC471164 |
Remote Similarity | 0.6347 | NPC317701 |
Remote Similarity | 0.6344 | NPC473310 |
Remote Similarity | 0.6339 | NPC471193 |
Remote Similarity | 0.6339 | NPC471194 |
Remote Similarity | 0.6337 | NPC224970 |
Remote Similarity | 0.6337 | NPC223595 |
Remote Similarity | 0.6337 | NPC167724 |
Remote Similarity | 0.6332 | NPC27904 |
Remote Similarity | 0.633 | NPC471944 |
Remote Similarity | 0.6329 | NPC61011 |
Remote Similarity | 0.6327 | NPC471192 |
Remote Similarity | 0.6321 | NPC154339 |
Remote Similarity | 0.6316 | NPC285923 |
Remote Similarity | 0.6313 | NPC61013 |
Remote Similarity | 0.6306 | NPC329567 |
Remote Similarity | 0.6306 | NPC330683 |
Remote Similarity | 0.6303 | NPC278434 |
Remote Similarity | 0.6301 | NPC143977 |
Remote Similarity | 0.6296 | NPC227582 |
Remote Similarity | 0.6295 | NPC82370 |
Remote Similarity | 0.6289 | NPC237649 |
Remote Similarity | 0.6289 | NPC300596 |
Remote Similarity | 0.6284 | NPC121327 |
Remote Similarity | 0.6281 | NPC193410 |
Remote Similarity | 0.628 | NPC55772 |
Remote Similarity | 0.6275 | NPC355 |
Remote Similarity | 0.6267 | NPC131887 |
Remote Similarity | 0.625 | NPC136002 |
Remote Similarity | 0.625 | NPC472116 |
Remote Similarity | 0.625 | NPC309845 |
Remote Similarity | 0.625 | NPC73994 |
Remote Similarity | 0.625 | NPC248117 |
Remote Similarity | 0.6239 | NPC106118 |
Remote Similarity | 0.6239 | NPC81535 |
Remote Similarity | 0.6238 | NPC477003 |
Remote Similarity | 0.6233 | NPC326422 |
Remote Similarity | 0.6233 | NPC267343 |
Remote Similarity | 0.6232 | NPC284775 |
Remote Similarity | 0.6232 | NPC83774 |
Remote Similarity | 0.6232 | NPC111275 |
Remote Similarity | 0.6229 | NPC207686 |
Remote Similarity | 0.6226 | NPC473815 |
Remote Similarity | 0.6221 | NPC471199 |
Remote Similarity | 0.6217 | NPC276657 |
Remote Similarity | 0.6216 | NPC238457 |
Remote Similarity | 0.6216 | NPC225400 |
Remote Similarity | 0.6215 | NPC476460 |
Remote Similarity | 0.6214 | NPC203468 |
Remote Similarity | 0.6214 | NPC469938 |
Remote Similarity | 0.6214 | NPC110500 |
Remote Similarity | 0.6214 | NPC149155 |
Remote Similarity | 0.6211 | NPC472243 |
Remote Similarity | 0.621 | NPC252338 |
Remote Similarity | 0.6205 | NPC478158 |
Remote Similarity | 0.6204 | NPC19692 |
Remote Similarity | 0.6204 | NPC220151 |
Remote Similarity | 0.6202 | NPC99043 |
Remote Similarity | 0.6202 | NPC475761 |
Remote Similarity | 0.6202 | NPC218594 |
Remote Similarity | 0.6193 | NPC67288 |
Remote Similarity | 0.619 | NPC470317 |
Remote Similarity | 0.6188 | NPC470786 |
Remote Similarity | 0.6188 | NPC471155 |
Remote Similarity | 0.6188 | NPC189116 |
Remote Similarity | 0.6188 | NPC472538 |
Remote Similarity | 0.6186 | NPC478039 |
Remote Similarity | 0.6184 | NPC267885 |
Remote Similarity | 0.6184 | NPC177996 |
Remote Similarity | 0.6184 | NPC147983 |
Remote Similarity | 0.6184 | NPC475607 |
Remote Similarity | 0.6179 | NPC235684 |
Remote Similarity | 0.6178 | NPC471574 |
Remote Similarity | 0.6176 | NPC78020 |
Remote Similarity | 0.6175 | NPC472540 |
Remote Similarity | 0.6175 | NPC470787 |
Remote Similarity | 0.6175 | NPC472539 |
Remote Similarity | 0.6175 | NPC472293 |
Remote Similarity | 0.6171 | NPC473376 |
Remote Similarity | 0.6168 | NPC5630 |
Remote Similarity | 0.6167 | NPC234078 |
Remote Similarity | 0.6167 | NPC221100 |
Remote Similarity | 0.6161 | NPC270241 |
Remote Similarity | 0.616 | NPC74619 |
Remote Similarity | 0.6157 | NPC472285 |
Remote Similarity | 0.6157 | NPC27041 |
Remote Similarity | 0.6157 | NPC304203 |
Remote Similarity | 0.6154 | NPC474081 |
Remote Similarity | 0.6154 | NPC64436 |
Remote Similarity | 0.6154 | NPC186669 |
Remote Similarity | 0.6147 | NPC472541 |
Remote Similarity | 0.6147 | NPC78767 |
Remote Similarity | 0.6147 | NPC473814 |
Remote Similarity | 0.6147 | NPC472542 |
Remote Similarity | 0.6143 | NPC191415 |
Remote Similarity | 0.614 | NPC474412 |
Remote Similarity | 0.614 | NPC203628 |
Remote Similarity | 0.6139 | NPC476231 |
Remote Similarity | 0.6135 | NPC470548 |
Remote Similarity | 0.6135 | NPC475594 |
Remote Similarity | 0.6132 | NPC52262 |
Remote Similarity | 0.6129 | NPC93390 |
Remote Similarity | 0.6129 | NPC195239 |
Remote Similarity | 0.6129 | NPC157828 |
Remote Similarity | 0.6126 | NPC295548 |
Remote Similarity | 0.6124 | NPC474041 |
Remote Similarity | 0.6124 | NPC248462 |
Remote Similarity | 0.6124 | NPC248041 |
Remote Similarity | 0.6124 | NPC126709 |
Remote Similarity | 0.6124 | NPC283219 |
Remote Similarity | 0.6123 | NPC118940 |
Remote Similarity | 0.6123 | NPC110182 |
Remote Similarity | 0.6121 | NPC175474 |
Remote Similarity | 0.6111 | NPC285381 |
Remote Similarity | 0.6111 | NPC472292 |
Remote Similarity | 0.6111 | NPC476818 |
Remote Similarity | 0.6101 | NPC303214 |
Remote Similarity | 0.6101 | NPC11445 |
Remote Similarity | 0.6099 | NPC314648 |
Remote Similarity | 0.6099 | NPC472259 |
Remote Similarity | 0.6095 | NPC91179 |
Remote Similarity | 0.6091 | NPC472296 |
Remote Similarity | 0.6091 | NPC472297 |
Remote Similarity | 0.6091 | NPC293917 |
Remote Similarity | 0.6089 | NPC285192 |
Remote Similarity | 0.6089 | NPC474058 |
Remote Similarity | 0.6085 | NPC228835 |
Remote Similarity | 0.6082 | NPC314186 |
Remote Similarity | 0.6077 | NPC145885 |
Remote Similarity | 0.6077 | NPC14113 |
Remote Similarity | 0.6077 | NPC84827 |
Remote Similarity | 0.6075 | NPC472245 |
Remote Similarity | 0.6075 | NPC472323 |
Remote Similarity | 0.6073 | NPC141454 |
Remote Similarity | 0.6073 | NPC167710 |
Remote Similarity | 0.6073 | NPC74153 |
Remote Similarity | 0.6071 | NPC175602 |
Remote Similarity | 0.6071 | NPC471191 |
Remote Similarity | 0.607 | NPC478157 |
Remote Similarity | 0.6066 | NPC113626 |
Remote Similarity | 0.6065 | NPC473763 |
Remote Similarity | 0.6065 | NPC117244 |
Remote Similarity | 0.6062 | NPC472241 |
Remote Similarity | 0.6062 | NPC271862 |
Remote Similarity | 0.6062 | NPC61038 |
Remote Similarity | 0.6061 | NPC154602 |
Remote Similarity | 0.6059 | NPC472117 |
Remote Similarity | 0.6058 | NPC469726 |
Remote Similarity | 0.6058 | NPC329338 |
Remote Similarity | 0.6056 | NPC15102 |
Remote Similarity | 0.6056 | NPC308931 |
Remote Similarity | 0.6056 | NPC99939 |
Remote Similarity | 0.6054 | NPC98715 |
Remote Similarity | 0.6047 | NPC213629 |
Remote Similarity | 0.6045 | NPC195457 |
Remote Similarity | 0.6043 | NPC314098 |
Remote Similarity | 0.6043 | NPC316746 |
Remote Similarity | 0.6038 | NPC159125 |
Remote Similarity | 0.6038 | NPC243058 |
Remote Similarity | 0.6034 | NPC269270 |
Remote Similarity | 0.6029 | NPC264482 |
Remote Similarity | 0.6029 | NPC203202 |
Remote Similarity | 0.6027 | NPC79356 |
Remote Similarity | 0.6027 | NPC102592 |
Remote Similarity | 0.6026 | NPC54744 |
Remote Similarity | 0.6022 | NPC150863 |
Remote Similarity | 0.6022 | NPC209389 |
Remote Similarity | 0.6021 | NPC122553 |
Remote Similarity | 0.6019 | NPC15840 |
Remote Similarity | 0.6019 | NPC313293 |
Remote Similarity | 0.6019 | NPC24864 |
Remote Similarity | 0.6018 | NPC74413 |
Remote Similarity | 0.6018 | NPC266249 |
Remote Similarity | 0.6017 | NPC477549 |
Remote Similarity | 0.6009 | NPC207851 |
Remote Similarity | 0.6009 | NPC14686 |
Remote Similarity | 0.6009 | NPC247735 |
TTD   | DIB012334 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 416.14 |
ALogP   | -1.4449 |
MLogP   | 2.34 |
XLogP   | 1.219 |
HDA   | 9 |
HBD   | 2 |
Rotatable Bonds   | 8 |
TPSA   | 117.58 |
RO5 Violation   | 0 |