Drug ID:   | NPD6707 |
Drug Name:   | |
Molecular Formula:   | C27H18F9N3O2 |
Canonical SMILES:   | OC(=N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)CC(F)(F)F)cccc2)Cc1ccc(cc1C(F)(F)F)C(F)(F)F |
Standard InCHI:   | InChI=1S/C27H18F9N3O2/c28-25(29,30)14-39-20-9-5-4-8-18(20)22(15-6-2-1-3-7-15)38-23(24(39)41)37-21(40)12-16-10-11-17(26(31,32)33)13-19(16)27(34,35)36/h1-11,13,23H,12,14H2,(H,37,40)/t23-/m1/s1 |
Standard InCHIKey:   | VVCYJFVTVHMTBV-HSZRJFAPSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.7484 | NPC254798 |
Intermediate Similarity | 0.729 | NPC325599 |
Intermediate Similarity | 0.7161 | NPC184437 |
Intermediate Similarity | 0.7126 | NPC104345 |
Intermediate Similarity | 0.7105 | NPC476950 |
Intermediate Similarity | 0.7101 | NPC88970 |
Intermediate Similarity | 0.7048 | NPC471132 |
Intermediate Similarity | 0.7018 | NPC471130 |
Intermediate Similarity | 0.7 | NPC289776 |
Intermediate Similarity | 0.7 | NPC191863 |
Intermediate Similarity | 0.7 | NPC133470 |
Remote Similarity | 0.6892 | NPC192209 |
Remote Similarity | 0.6848 | NPC212799 |
Remote Similarity | 0.6842 | NPC68650 |
Remote Similarity | 0.6802 | NPC476231 |
Remote Similarity | 0.6761 | NPC355 |
Remote Similarity | 0.6735 | NPC296163 |
Remote Similarity | 0.663 | NPC94752 |
Remote Similarity | 0.6626 | NPC243162 |
Remote Similarity | 0.6622 | NPC187036 |
Remote Similarity | 0.6604 | NPC476685 |
Remote Similarity | 0.6604 | NPC476689 |
Remote Similarity | 0.6604 | NPC476687 |
Remote Similarity | 0.6582 | NPC9856 |
Remote Similarity | 0.6556 | NPC471743 |
Remote Similarity | 0.6556 | NPC313449 |
Remote Similarity | 0.6524 | NPC315051 |
Remote Similarity | 0.65 | NPC53044 |
Remote Similarity | 0.649 | NPC147957 |
Remote Similarity | 0.649 | NPC470544 |
Remote Similarity | 0.6489 | NPC276430 |
Remote Similarity | 0.6488 | NPC470440 |
Remote Similarity | 0.6486 | NPC307396 |
Remote Similarity | 0.6477 | NPC189116 |
Remote Similarity | 0.6477 | NPC476118 |
Remote Similarity | 0.6467 | NPC205652 |
Remote Similarity | 0.6461 | NPC317430 |
Remote Similarity | 0.6453 | NPC281094 |
Remote Similarity | 0.6448 | NPC91179 |
Remote Similarity | 0.6447 | NPC470545 |
Remote Similarity | 0.6433 | NPC66936 |
Remote Similarity | 0.6432 | NPC165495 |
Remote Similarity | 0.6409 | NPC469938 |
Remote Similarity | 0.6405 | NPC228515 |
Remote Similarity | 0.6405 | NPC470546 |
Remote Similarity | 0.6402 | NPC122553 |
Remote Similarity | 0.6393 | NPC248462 |
Remote Similarity | 0.6386 | NPC22082 |
Remote Similarity | 0.6386 | NPC186284 |
Remote Similarity | 0.6383 | NPC18890 |
Remote Similarity | 0.6379 | NPC477157 |
Remote Similarity | 0.6379 | NPC477156 |
Remote Similarity | 0.6378 | NPC19679 |
Remote Similarity | 0.6364 | NPC478077 |
Remote Similarity | 0.6359 | NPC471944 |
Remote Similarity | 0.6358 | NPC470550 |
Remote Similarity | 0.6347 | NPC238499 |
Remote Similarity | 0.6344 | NPC228835 |
Remote Similarity | 0.6339 | NPC64436 |
Remote Similarity | 0.6323 | NPC317564 |
Remote Similarity | 0.6316 | NPC92803 |
Remote Similarity | 0.6316 | NPC117244 |
Remote Similarity | 0.6316 | NPC288232 |
Remote Similarity | 0.6316 | NPC473763 |
Remote Similarity | 0.6312 | NPC111428 |
Remote Similarity | 0.6312 | NPC473322 |
Remote Similarity | 0.6307 | NPC471122 |
Remote Similarity | 0.6304 | NPC474041 |
Remote Similarity | 0.6303 | NPC287358 |
Remote Similarity | 0.6302 | NPC195314 |
Remote Similarity | 0.6301 | NPC117032 |
Remote Similarity | 0.6296 | NPC213629 |
Remote Similarity | 0.6292 | NPC478182 |
Remote Similarity | 0.6292 | NPC271734 |
Remote Similarity | 0.6291 | NPC276949 |
Remote Similarity | 0.6291 | NPC35850 |
Remote Similarity | 0.629 | NPC470205 |
Remote Similarity | 0.6289 | NPC250476 |
Remote Similarity | 0.6287 | NPC471574 |
Remote Similarity | 0.6286 | NPC84317 |
Remote Similarity | 0.6284 | NPC302790 |
Remote Similarity | 0.6282 | NPC475915 |
Remote Similarity | 0.6282 | NPC71684 |
Remote Similarity | 0.628 | NPC300299 |
Remote Similarity | 0.6279 | NPC288445 |
Remote Similarity | 0.6278 | NPC63751 |
Remote Similarity | 0.6276 | NPC178681 |
Remote Similarity | 0.6273 | NPC226662 |
Remote Similarity | 0.6271 | NPC143457 |
Remote Similarity | 0.6271 | NPC27904 |
Remote Similarity | 0.627 | NPC15840 |
Remote Similarity | 0.6265 | NPC83214 |
Remote Similarity | 0.6264 | NPC161861 |
Remote Similarity | 0.6257 | NPC470003 |
Remote Similarity | 0.6257 | NPC472294 |
Remote Similarity | 0.6257 | NPC471124 |
Remote Similarity | 0.6257 | NPC478186 |
Remote Similarity | 0.625 | NPC129721 |
Remote Similarity | 0.625 | NPC299594 |
Remote Similarity | 0.625 | NPC222029 |
Remote Similarity | 0.6243 | NPC17059 |
Remote Similarity | 0.6243 | NPC280548 |
Remote Similarity | 0.6237 | NPC113626 |
Remote Similarity | 0.6236 | NPC194881 |
Remote Similarity | 0.6236 | NPC478185 |
Remote Similarity | 0.6236 | NPC16667 |
Remote Similarity | 0.6235 | NPC255447 |
Remote Similarity | 0.6235 | NPC231382 |
Remote Similarity | 0.6235 | NPC116519 |
Remote Similarity | 0.623 | NPC189812 |
Remote Similarity | 0.623 | NPC243716 |
Remote Similarity | 0.623 | NPC329688 |
Remote Similarity | 0.6229 | NPC207726 |
Remote Similarity | 0.6228 | NPC472243 |
Remote Similarity | 0.6221 | NPC237649 |
Remote Similarity | 0.6221 | NPC300596 |
Remote Similarity | 0.6221 | NPC109787 |
Remote Similarity | 0.6218 | NPC316582 |
Remote Similarity | 0.6216 | NPC11126 |
Remote Similarity | 0.6215 | NPC293487 |
Remote Similarity | 0.6209 | NPC158129 |
Remote Similarity | 0.6199 | NPC264589 |
Remote Similarity | 0.6196 | NPC24594 |
Remote Similarity | 0.6196 | NPC475607 |
Remote Similarity | 0.6196 | NPC472122 |
Remote Similarity | 0.6196 | NPC325479 |
Remote Similarity | 0.6194 | NPC220698 |
Remote Similarity | 0.6194 | NPC264580 |
Remote Similarity | 0.6193 | NPC94167 |
Remote Similarity | 0.6193 | NPC285469 |
Remote Similarity | 0.6193 | NPC172937 |
Remote Similarity | 0.619 | NPC312092 |
Remote Similarity | 0.618 | NPC255229 |
Remote Similarity | 0.618 | NPC315368 |
Remote Similarity | 0.618 | NPC81229 |
Remote Similarity | 0.6178 | NPC471196 |
Remote Similarity | 0.6178 | NPC471195 |
Remote Similarity | 0.6178 | NPC95783 |
Remote Similarity | 0.6176 | NPC311330 |
Remote Similarity | 0.6176 | NPC136002 |
Remote Similarity | 0.6175 | NPC472123 |
Remote Similarity | 0.6175 | NPC307640 |
Remote Similarity | 0.6175 | NPC477976 |
Remote Similarity | 0.6175 | NPC471294 |
Remote Similarity | 0.6175 | NPC34508 |
Remote Similarity | 0.6173 | NPC314431 |
Remote Similarity | 0.6171 | NPC259644 |
Remote Similarity | 0.6171 | NPC25008 |
Remote Similarity | 0.6171 | NPC469763 |
Remote Similarity | 0.6171 | NPC73952 |
Remote Similarity | 0.6171 | NPC469786 |
Remote Similarity | 0.6171 | NPC469765 |
Remote Similarity | 0.6171 | NPC469760 |
Remote Similarity | 0.6168 | NPC314102 |
Remote Similarity | 0.6168 | NPC251722 |
Remote Similarity | 0.6167 | NPC477975 |
Remote Similarity | 0.6162 | NPC326575 |
Remote Similarity | 0.6162 | NPC474081 |
Remote Similarity | 0.6162 | NPC14325 |
Remote Similarity | 0.6162 | NPC151939 |
Remote Similarity | 0.6162 | NPC28848 |
Remote Similarity | 0.6158 | NPC469762 |
Remote Similarity | 0.6154 | NPC65080 |
Remote Similarity | 0.6154 | NPC194411 |
Remote Similarity | 0.6154 | NPC471199 |
Remote Similarity | 0.615 | NPC471191 |
Remote Similarity | 0.6149 | NPC478079 |
Remote Similarity | 0.6149 | NPC40070 |
Remote Similarity | 0.6146 | NPC478157 |
Remote Similarity | 0.6141 | NPC470548 |
Remote Similarity | 0.6141 | NPC475594 |
Remote Similarity | 0.6138 | NPC476319 |
Remote Similarity | 0.6138 | NPC133003 |
Remote Similarity | 0.6138 | NPC15102 |
Remote Similarity | 0.6136 | NPC70922 |
Remote Similarity | 0.6136 | NPC212376 |
Remote Similarity | 0.6136 | NPC211572 |
Remote Similarity | 0.6136 | NPC80597 |
Remote Similarity | 0.6136 | NPC75540 |
Remote Similarity | 0.6133 | NPC278887 |
Remote Similarity | 0.6133 | NPC478183 |
Remote Similarity | 0.6131 | NPC169433 |
Remote Similarity | 0.6131 | NPC295548 |
Remote Similarity | 0.6129 | NPC133261 |
Remote Similarity | 0.6129 | NPC213468 |
Remote Similarity | 0.6129 | NPC475761 |
Remote Similarity | 0.6125 | NPC122718 |
Remote Similarity | 0.6125 | NPC474926 |
Remote Similarity | 0.6124 | NPC154478 |
Remote Similarity | 0.6124 | NPC67056 |
Remote Similarity | 0.6122 | NPC212213 |
Remote Similarity | 0.6122 | NPC470499 |
Remote Similarity | 0.6121 | NPC313352 |
Remote Similarity | 0.612 | NPC126492 |
Remote Similarity | 0.6119 | NPC471155 |
Remote Similarity | 0.6118 | NPC308197 |
Remote Similarity | 0.6111 | NPC278451 |
Remote Similarity | 0.6111 | NPC194640 |
Remote Similarity | 0.6111 | NPC197680 |
Remote Similarity | 0.6111 | NPC478184 |
Molecular Weight   | 587.13 |
ALogP   | 2.6563 |
MLogP   | 2.89 |
XLogP   | 10.368 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 18 |
TPSA   | 65.26 |
RO5 Violation   | 1 |