Drug ID:   | NPD6763 |
Drug Name:   | PF-3491165 |
Molecular Formula:   | C27H29F2N3O5 |
Canonical SMILES:   | O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(nc(c1C1CC1)C(=NCc1cccc(c1)F)O)c1ccc(cc1)F |
Standard InCHI:   | InChI=1S/C27H29F2N3O5/c28-19-8-6-18(7-9-19)26-31-24(27(37)30-15-16-2-1-3-20(29)12-16)25(17-4-5-17)32(26)11-10-21(33)13-22(34)14-23(35)36/h1-3,6-9,12,17,21-22,33-34H,4-5,10-11,13-15H2,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1 |
Standard InCHIKey:   | MTCOKKTVNVFMCS-FGZHOGPDSA-M |
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 | 0.7745 | NPC102008 |
Intermediate Similarity | 0.7217 | NPC54537 |
Remote Similarity | 0.6933 | NPC250178 |
Remote Similarity | 0.6816 | NPC471603 |
Remote Similarity | 0.681 | NPC472323 |
Remote Similarity | 0.6767 | NPC33949 |
Remote Similarity | 0.6746 | NPC285923 |
Remote Similarity | 0.6732 | NPC469938 |
Remote Similarity | 0.6724 | NPC107160 |
Remote Similarity | 0.6709 | NPC21461 |
Remote Similarity | 0.6683 | NPC15840 |
Remote Similarity | 0.6638 | NPC160666 |
Remote Similarity | 0.6623 | NPC238945 |
Remote Similarity | 0.6622 | NPC238457 |
Remote Similarity | 0.6622 | NPC242923 |
Remote Similarity | 0.6598 | NPC171393 |
Remote Similarity | 0.6598 | NPC295452 |
Remote Similarity | 0.6596 | NPC116622 |
Remote Similarity | 0.6582 | NPC220852 |
Remote Similarity | 0.6579 | NPC62995 |
Remote Similarity | 0.6577 | NPC314648 |
Remote Similarity | 0.6561 | NPC57398 |
Remote Similarity | 0.6542 | NPC175474 |
Remote Similarity | 0.6532 | NPC165599 |
Remote Similarity | 0.653 | NPC474916 |
Remote Similarity | 0.653 | NPC472284 |
Remote Similarity | 0.653 | NPC50503 |
Remote Similarity | 0.6518 | NPC244741 |
Remote Similarity | 0.6511 | NPC323244 |
Remote Similarity | 0.6509 | NPC207851 |
Remote Similarity | 0.6507 | NPC147983 |
Remote Similarity | 0.6507 | NPC326575 |
Remote Similarity | 0.6507 | NPC177996 |
Remote Similarity | 0.6504 | NPC314834 |
Remote Similarity | 0.65 | NPC285343 |
Remote Similarity | 0.6493 | NPC113626 |
Remote Similarity | 0.6491 | NPC54744 |
Remote Similarity | 0.6482 | NPC469975 |
Remote Similarity | 0.6479 | NPC472107 |
Remote Similarity | 0.6479 | NPC79062 |
Remote Similarity | 0.6473 | NPC158129 |
Remote Similarity | 0.6473 | NPC313345 |
Remote Similarity | 0.6473 | NPC313796 |
Remote Similarity | 0.6473 | NPC315638 |
Remote Similarity | 0.6473 | NPC314855 |
Remote Similarity | 0.6471 | NPC79129 |
Remote Similarity | 0.6471 | NPC81654 |
Remote Similarity | 0.6471 | NPC328924 |
Remote Similarity | 0.6471 | NPC195461 |
Remote Similarity | 0.6471 | NPC313985 |
Remote Similarity | 0.6471 | NPC249150 |
Remote Similarity | 0.6471 | NPC49196 |
Remote Similarity | 0.6468 | NPC280638 |
Remote Similarity | 0.6444 | NPC315545 |
Remote Similarity | 0.6444 | NPC314297 |
Remote Similarity | 0.6438 | NPC473317 |
Remote Similarity | 0.6432 | NPC28945 |
Remote Similarity | 0.6422 | NPC48317 |
Remote Similarity | 0.6419 | NPC234078 |
Remote Similarity | 0.6419 | NPC221100 |
Remote Similarity | 0.6413 | NPC476874 |
Remote Similarity | 0.6411 | NPC317054 |
Remote Similarity | 0.6407 | NPC312645 |
Remote Similarity | 0.6406 | NPC472097 |
Remote Similarity | 0.6402 | NPC476341 |
Remote Similarity | 0.6402 | NPC89987 |
Remote Similarity | 0.6389 | NPC472289 |
Remote Similarity | 0.6385 | NPC143533 |
Remote Similarity | 0.6383 | NPC64216 |
Remote Similarity | 0.6381 | NPC472122 |
Remote Similarity | 0.6381 | NPC24594 |
Remote Similarity | 0.638 | NPC149708 |
Remote Similarity | 0.638 | NPC52557 |
Remote Similarity | 0.6379 | NPC281049 |
Remote Similarity | 0.6377 | NPC477633 |
Remote Similarity | 0.6372 | NPC243850 |
Remote Similarity | 0.6372 | NPC90415 |
Remote Similarity | 0.6372 | NPC478077 |
Remote Similarity | 0.6371 | NPC244536 |
Remote Similarity | 0.6371 | NPC187145 |
Remote Similarity | 0.636 | NPC14288 |
Remote Similarity | 0.6356 | NPC125597 |
Remote Similarity | 0.6356 | NPC473376 |
Remote Similarity | 0.6355 | NPC472119 |
Remote Similarity | 0.6355 | NPC470003 |
Remote Similarity | 0.6352 | NPC315804 |
Remote Similarity | 0.6352 | NPC313804 |
Remote Similarity | 0.6349 | NPC158055 |
Remote Similarity | 0.6348 | NPC89508 |
Remote Similarity | 0.6338 | NPC314394 |
Remote Similarity | 0.6338 | NPC477891 |
Remote Similarity | 0.6333 | NPC54803 |
Remote Similarity | 0.6333 | NPC321592 |
Remote Similarity | 0.6332 | NPC320968 |
Remote Similarity | 0.6329 | NPC319232 |
Remote Similarity | 0.6329 | NPC214142 |
Remote Similarity | 0.6329 | NPC24370 |
Remote Similarity | 0.6327 | NPC472287 |
Remote Similarity | 0.6327 | NPC472286 |
Remote Similarity | 0.6324 | NPC74619 |
Remote Similarity | 0.6323 | NPC199851 |
Remote Similarity | 0.6323 | NPC128265 |
Remote Similarity | 0.6323 | NPC254240 |
Remote Similarity | 0.6323 | NPC312870 |
Remote Similarity | 0.6323 | NPC294909 |
Remote Similarity | 0.6318 | NPC223409 |
Remote Similarity | 0.6318 | NPC69843 |
Remote Similarity | 0.6318 | NPC322135 |
Remote Similarity | 0.6316 | NPC105758 |
Remote Similarity | 0.6316 | NPC476686 |
Remote Similarity | 0.6316 | NPC478158 |
Remote Similarity | 0.6316 | NPC476688 |
Remote Similarity | 0.6308 | NPC472104 |
Remote Similarity | 0.6303 | NPC261251 |
Remote Similarity | 0.6301 | NPC471448 |
Remote Similarity | 0.6295 | NPC314882 |
Remote Similarity | 0.6291 | NPC187827 |
Remote Similarity | 0.6291 | NPC472105 |
Remote Similarity | 0.629 | NPC245916 |
Remote Similarity | 0.6286 | NPC208060 |
Remote Similarity | 0.6282 | NPC308906 |
Remote Similarity | 0.6281 | NPC263937 |
Remote Similarity | 0.6281 | NPC94428 |
Remote Similarity | 0.6279 | NPC258480 |
Remote Similarity | 0.6279 | NPC203635 |
Remote Similarity | 0.6278 | NPC241024 |
Remote Similarity | 0.6277 | NPC282247 |
Remote Similarity | 0.6277 | NPC229348 |
Remote Similarity | 0.6276 | NPC100547 |
Remote Similarity | 0.6274 | NPC234987 |
Remote Similarity | 0.6266 | NPC472285 |
Remote Similarity | 0.6262 | NPC144114 |
Remote Similarity | 0.6261 | NPC141454 |
Remote Similarity | 0.6256 | NPC117244 |
Remote Similarity | 0.6256 | NPC473763 |
Remote Similarity | 0.6255 | NPC57453 |
Remote Similarity | 0.625 | NPC241025 |
Remote Similarity | 0.625 | NPC95240 |
Remote Similarity | 0.6245 | NPC162860 |
Remote Similarity | 0.6244 | NPC256268 |
Remote Similarity | 0.6244 | NPC133261 |
Remote Similarity | 0.6244 | NPC289299 |
Remote Similarity | 0.6244 | NPC57994 |
Remote Similarity | 0.624 | NPC472067 |
Remote Similarity | 0.624 | NPC472031 |
Remote Similarity | 0.624 | NPC472066 |
Remote Similarity | 0.6239 | NPC75544 |
Remote Similarity | 0.6234 | NPC124920 |
Remote Similarity | 0.6234 | NPC304307 |
Remote Similarity | 0.6234 | NPC34580 |
Remote Similarity | 0.6234 | NPC75634 |
Remote Similarity | 0.6234 | NPC118559 |
Remote Similarity | 0.6233 | NPC48938 |
Remote Similarity | 0.6233 | NPC472109 |
Remote Similarity | 0.6233 | NPC243058 |
Remote Similarity | 0.6233 | NPC472110 |
Remote Similarity | 0.6228 | NPC53344 |
Remote Similarity | 0.6227 | NPC55493 |
Remote Similarity | 0.6226 | NPC134586 |
Remote Similarity | 0.6223 | NPC471192 |
Remote Similarity | 0.6223 | NPC476114 |
Remote Similarity | 0.6221 | NPC62749 |
Remote Similarity | 0.6221 | NPC66210 |
Remote Similarity | 0.622 | NPC278874 |
Remote Similarity | 0.6217 | NPC234999 |
Remote Similarity | 0.6215 | NPC24864 |
Remote Similarity | 0.6213 | NPC136924 |
Remote Similarity | 0.6211 | NPC472259 |
Remote Similarity | 0.6211 | NPC470500 |
Remote Similarity | 0.6198 | NPC477634 |
Remote Similarity | 0.6197 | NPC219848 |
Remote Similarity | 0.6197 | NPC217372 |
Remote Similarity | 0.6197 | NPC15573 |
Remote Similarity | 0.6197 | NPC211997 |
Remote Similarity | 0.6197 | NPC183662 |
Remote Similarity | 0.6196 | NPC478006 |
Remote Similarity | 0.618 | NPC478157 |
Remote Similarity | 0.618 | NPC477979 |
Remote Similarity | 0.6175 | NPC62510 |
Remote Similarity | 0.6173 | NPC323752 |
Remote Similarity | 0.6173 | NPC284888 |
Remote Similarity | 0.6168 | NPC219336 |
Remote Similarity | 0.6167 | NPC476115 |
Remote Similarity | 0.6167 | NPC476491 |
Remote Similarity | 0.6164 | NPC230805 |
Remote Similarity | 0.6164 | NPC244856 |
Remote Similarity | 0.6164 | NPC111732 |
Remote Similarity | 0.6161 | NPC212213 |
Remote Similarity | 0.616 | NPC107836 |
Remote Similarity | 0.6157 | NPC63109 |
Remote Similarity | 0.6157 | NPC475969 |
Remote Similarity | 0.6157 | NPC54420 |
Remote Similarity | 0.6157 | NPC475859 |
Remote Similarity | 0.6157 | NPC474877 |
Remote Similarity | 0.6154 | NPC74969 |
Remote Similarity | 0.615 | NPC475506 |
Remote Similarity | 0.6147 | NPC5145 |
Remote Similarity | 0.6144 | NPC52254 |
Remote Similarity | 0.6143 | NPC472116 |
Remote Similarity | 0.6134 | NPC46970 |
TTD   | DIB012460 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 512.20 |
ALogP   | -1.5851 |
MLogP   | 3.33 |
XLogP   | 3.783 |
HDA   | 8 |
HBD   | 3 |
Rotatable Bonds   | 18 |
TPSA   | 131 |
RO5 Violation   | 1 |