Drug ID:   | NPD5437 |
Drug Name:   | |
Molecular Formula:   | C23H20F3N5O2 |
Canonical SMILES:   | O=C(N1CCC(=Cc2cccc(c2)Oc2ccc(cn2)C(F)(F)F)CC1)N=c1cccn[nH]1 |
Standard InCHI:   | InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) |
Standard InCHIKey:   | BATCTBJIJJEPHM-UHFFFAOYSA-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 | 0.7238 | NPC476465 |
Intermediate Similarity | 0.7089 | NPC290689 |
Intermediate Similarity | 0.7083 | NPC471178 |
Intermediate Similarity | 0.7019 | NPC476578 |
Intermediate Similarity | 0.7019 | NPC4071 |
Intermediate Similarity | 0.7019 | NPC476582 |
Remote Similarity | 0.6979 | NPC471177 |
Remote Similarity | 0.6979 | NPC59779 |
Remote Similarity | 0.6979 | NPC124542 |
Remote Similarity | 0.6976 | NPC195268 |
Remote Similarity | 0.6976 | NPC133140 |
Remote Similarity | 0.6934 | NPC118832 |
Remote Similarity | 0.6934 | NPC36229 |
Remote Similarity | 0.6934 | NPC476581 |
Remote Similarity | 0.6934 | NPC47059 |
Remote Similarity | 0.6934 | NPC285558 |
Remote Similarity | 0.6934 | NPC329708 |
Remote Similarity | 0.6934 | NPC16452 |
Remote Similarity | 0.6934 | NPC264166 |
Remote Similarity | 0.6934 | NPC274291 |
Remote Similarity | 0.6934 | NPC165349 |
Remote Similarity | 0.6927 | NPC92111 |
Remote Similarity | 0.6916 | NPC82548 |
Remote Similarity | 0.6878 | NPC76748 |
Remote Similarity | 0.6866 | NPC470474 |
Remote Similarity | 0.686 | NPC289786 |
Remote Similarity | 0.686 | NPC307963 |
Remote Similarity | 0.6829 | NPC296527 |
Remote Similarity | 0.6825 | NPC315957 |
Remote Similarity | 0.681 | NPC127085 |
Remote Similarity | 0.6794 | NPC473053 |
Remote Similarity | 0.6792 | NPC31930 |
Remote Similarity | 0.6791 | NPC313189 |
Remote Similarity | 0.6777 | NPC287437 |
Remote Similarity | 0.6757 | NPC17565 |
Remote Similarity | 0.6745 | NPC477019 |
Remote Similarity | 0.6745 | NPC176538 |
Remote Similarity | 0.6728 | NPC174758 |
Remote Similarity | 0.6723 | NPC56271 |
Remote Similarity | 0.6718 | NPC177404 |
Remote Similarity | 0.6713 | NPC135549 |
Remote Similarity | 0.6712 | NPC53069 |
Remote Similarity | 0.6712 | NPC112206 |
Remote Similarity | 0.6712 | NPC296482 |
Remote Similarity | 0.6712 | NPC202768 |
Remote Similarity | 0.6712 | NPC202605 |
Remote Similarity | 0.6697 | NPC123976 |
Remote Similarity | 0.6697 | NPC167860 |
Remote Similarity | 0.6696 | NPC180504 |
Remote Similarity | 0.6682 | NPC476287 |
Remote Similarity | 0.6667 | NPC470164 |
Remote Similarity | 0.6667 | NPC323345 |
Remote Similarity | 0.6667 | NPC329793 |
Remote Similarity | 0.6667 | NPC208284 |
Remote Similarity | 0.6651 | NPC174672 |
Remote Similarity | 0.6637 | NPC65277 |
Remote Similarity | 0.6636 | NPC96405 |
Remote Similarity | 0.6636 | NPC171409 |
Remote Similarity | 0.6635 | NPC251090 |
Remote Similarity | 0.6633 | NPC476518 |
Remote Similarity | 0.6623 | NPC157931 |
Remote Similarity | 0.6606 | NPC162530 |
Remote Similarity | 0.6606 | NPC287208 |
Remote Similarity | 0.66 | NPC14651 |
Remote Similarity | 0.66 | NPC121658 |
Remote Similarity | 0.6599 | NPC97367 |
Remote Similarity | 0.659 | NPC472111 |
Remote Similarity | 0.6589 | NPC234197 |
Remote Similarity | 0.6585 | NPC176127 |
Remote Similarity | 0.6574 | NPC476138 |
Remote Similarity | 0.6574 | NPC475774 |
Remote Similarity | 0.6574 | NPC245816 |
Remote Similarity | 0.6558 | NPC232727 |
Remote Similarity | 0.6557 | NPC194967 |
Remote Similarity | 0.655 | NPC257851 |
Remote Similarity | 0.6547 | NPC274982 |
Remote Similarity | 0.6545 | NPC470020 |
Remote Similarity | 0.6544 | NPC210256 |
Remote Similarity | 0.6537 | NPC201508 |
Remote Similarity | 0.6537 | NPC161887 |
Remote Similarity | 0.6535 | NPC312872 |
Remote Similarity | 0.6533 | NPC168209 |
Remote Similarity | 0.6533 | NPC193267 |
Remote Similarity | 0.6533 | NPC308906 |
Remote Similarity | 0.6533 | NPC213530 |
Remote Similarity | 0.6516 | NPC242923 |
Remote Similarity | 0.6515 | NPC473057 |
Remote Similarity | 0.6509 | NPC101543 |
Remote Similarity | 0.6509 | NPC469554 |
Remote Similarity | 0.6504 | NPC472099 |
Remote Similarity | 0.6495 | NPC26872 |
Remote Similarity | 0.6486 | NPC251160 |
Remote Similarity | 0.6485 | NPC111624 |
Remote Similarity | 0.6481 | NPC255800 |
Remote Similarity | 0.6481 | NPC96584 |
Remote Similarity | 0.648 | NPC26850 |
Remote Similarity | 0.6474 | NPC471323 |
Remote Similarity | 0.6459 | NPC66083 |
Remote Similarity | 0.6457 | NPC236668 |
Remote Similarity | 0.6457 | NPC266931 |
Remote Similarity | 0.6456 | NPC99891 |
Remote Similarity | 0.6455 | NPC477111 |
Remote Similarity | 0.6452 | NPC211813 |
Remote Similarity | 0.645 | NPC471762 |
Remote Similarity | 0.645 | NPC314954 |
Remote Similarity | 0.6449 | NPC224928 |
Remote Similarity | 0.6447 | NPC175150 |
Remote Similarity | 0.6447 | NPC243633 |
Remote Similarity | 0.6444 | NPC473513 |
Remote Similarity | 0.6444 | NPC305984 |
Remote Similarity | 0.6435 | NPC19872 |
Remote Similarity | 0.6432 | NPC118511 |
Remote Similarity | 0.6429 | NPC146976 |
Remote Similarity | 0.6426 | NPC295228 |
Remote Similarity | 0.6422 | NPC288943 |
Remote Similarity | 0.6419 | NPC322482 |
Remote Similarity | 0.6416 | NPC173080 |
Remote Similarity | 0.6416 | NPC473822 |
Remote Similarity | 0.6415 | NPC99666 |
Remote Similarity | 0.6413 | NPC472098 |
Remote Similarity | 0.6413 | NPC26679 |
Remote Similarity | 0.6413 | NPC264176 |
Remote Similarity | 0.6411 | NPC171171 |
Remote Similarity | 0.6402 | NPC13880 |
Remote Similarity | 0.6396 | NPC471304 |
Remote Similarity | 0.6394 | NPC84478 |
Remote Similarity | 0.639 | NPC283152 |
Remote Similarity | 0.6386 | NPC314940 |
Remote Similarity | 0.6386 | NPC473764 |
Remote Similarity | 0.6385 | NPC198673 |
Remote Similarity | 0.638 | NPC475910 |
Remote Similarity | 0.6379 | NPC66777 |
Remote Similarity | 0.6377 | NPC219963 |
Remote Similarity | 0.6377 | NPC266551 |
Remote Similarity | 0.6376 | NPC295898 |
Remote Similarity | 0.6372 | NPC469727 |
Remote Similarity | 0.6372 | NPC267928 |
Remote Similarity | 0.6368 | NPC108469 |
Remote Similarity | 0.6364 | NPC470018 |
Remote Similarity | 0.6364 | NPC314002 |
Remote Similarity | 0.6364 | NPC477113 |
Remote Similarity | 0.6359 | NPC329747 |
Remote Similarity | 0.6351 | NPC185782 |
Remote Similarity | 0.6347 | NPC469440 |
Remote Similarity | 0.6346 | NPC220765 |
Remote Similarity | 0.6343 | NPC168911 |
Remote Similarity | 0.6337 | NPC26543 |
Remote Similarity | 0.6336 | NPC74575 |
Remote Similarity | 0.6335 | NPC193238 |
Remote Similarity | 0.6333 | NPC75179 |
Remote Similarity | 0.6333 | NPC61350 |
Remote Similarity | 0.6329 | NPC168486 |
Remote Similarity | 0.6329 | NPC271792 |
Remote Similarity | 0.6329 | NPC222592 |
Remote Similarity | 0.6327 | NPC170114 |
Remote Similarity | 0.6326 | NPC242209 |
Remote Similarity | 0.632 | NPC473449 |
Remote Similarity | 0.6318 | NPC475070 |
Remote Similarity | 0.6318 | NPC289086 |
Remote Similarity | 0.6316 | NPC284559 |
Remote Similarity | 0.6316 | NPC204717 |
Remote Similarity | 0.6311 | NPC149471 |
Remote Similarity | 0.6311 | NPC271215 |
Remote Similarity | 0.6311 | NPC184964 |
Remote Similarity | 0.6309 | NPC311906 |
Remote Similarity | 0.6308 | NPC329541 |
Remote Similarity | 0.6308 | NPC103230 |
Remote Similarity | 0.63 | NPC304926 |
Remote Similarity | 0.63 | NPC476041 |
Remote Similarity | 0.6298 | NPC49547 |
Remote Similarity | 0.6298 | NPC206201 |
Remote Similarity | 0.6293 | NPC132631 |
Remote Similarity | 0.6293 | NPC103687 |
Remote Similarity | 0.6287 | NPC477549 |
Remote Similarity | 0.6286 | NPC20249 |
Remote Similarity | 0.6284 | NPC121772 |
Remote Similarity | 0.6283 | NPC470549 |
Remote Similarity | 0.6282 | NPC469792 |
Remote Similarity | 0.6277 | NPC130570 |
Remote Similarity | 0.6274 | NPC472289 |
Remote Similarity | 0.6273 | NPC53144 |
Remote Similarity | 0.6273 | NPC162484 |
Remote Similarity | 0.6271 | NPC141053 |
Remote Similarity | 0.6267 | NPC94157 |
Remote Similarity | 0.6267 | NPC72211 |
Remote Similarity | 0.6267 | NPC471603 |
Remote Similarity | 0.6267 | NPC239954 |
Remote Similarity | 0.6267 | NPC316981 |
Remote Similarity | 0.6266 | NPC187145 |
Remote Similarity | 0.6263 | NPC315257 |
Remote Similarity | 0.6262 | NPC150048 |
Remote Similarity | 0.6262 | NPC203754 |
Remote Similarity | 0.6261 | NPC310118 |
Remote Similarity | 0.6256 | NPC288349 |
Remote Similarity | 0.6256 | NPC204385 |
Remote Similarity | 0.625 | NPC188420 |
Remote Similarity | 0.625 | NPC70259 |
Remote Similarity | 0.6244 | NPC471593 |
Remote Similarity | 0.624 | NPC472434 |
Remote Similarity | 0.6239 | NPC469592 |
Molecular Weight   | 455.16 |
ALogP   | 0.7316 |
MLogP   | 2.89 |
XLogP   | 5.905 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 79.18 |
RO5 Violation   | 1 |