Drug ID:   | NPD2332 |
Drug Name:   | DPC-A78277 |
Molecular Formula:   | C17H14F4N2O2 |
Canonical SMILES:   | Fc1ccc2c(c1)[C@](OCC1CC1)(c1c(N2)n(=O)ccc1)C(F)(F)F |
Standard InCHI:   | InChI=1S/C17H14F4N2O2/c18-11-5-6-14-13(8-11)16(17(19,20)21,25-9-10-3-4-10)12-2-1-7-23(24)15(12)22-14/h1-2,5-8,10,22H,3-4,9H2/t16-/m1/s1 |
Standard InCHIKey:   | SQMUNJMATGMRRH-MRXNPFEDSA-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 | 0.7071 | NPC470474 |
Intermediate Similarity | 0.7 | NPC284678 |
Remote Similarity | 0.6995 | NPC34300 |
Remote Similarity | 0.6954 | NPC203754 |
Remote Similarity | 0.6954 | NPC150048 |
Remote Similarity | 0.6898 | NPC471603 |
Remote Similarity | 0.6865 | NPC471323 |
Remote Similarity | 0.6856 | NPC471178 |
Remote Similarity | 0.6816 | NPC130570 |
Remote Similarity | 0.6804 | NPC102423 |
Remote Similarity | 0.6788 | NPC131718 |
Remote Similarity | 0.678 | NPC472289 |
Remote Similarity | 0.6749 | NPC284559 |
Remote Similarity | 0.6744 | NPC243850 |
Remote Similarity | 0.6729 | NPC285558 |
Remote Similarity | 0.6728 | NPC167860 |
Remote Similarity | 0.6728 | NPC123976 |
Remote Similarity | 0.6718 | NPC311276 |
Remote Similarity | 0.6716 | NPC188387 |
Remote Similarity | 0.6716 | NPC163421 |
Remote Similarity | 0.6713 | NPC476465 |
Remote Similarity | 0.67 | NPC48938 |
Remote Similarity | 0.6699 | NPC296527 |
Remote Similarity | 0.6698 | NPC323345 |
Remote Similarity | 0.6698 | NPC470164 |
Remote Similarity | 0.6667 | NPC177404 |
Remote Similarity | 0.6667 | NPC76748 |
Remote Similarity | 0.6667 | NPC59779 |
Remote Similarity | 0.6667 | NPC124542 |
Remote Similarity | 0.6667 | NPC232727 |
Remote Similarity | 0.6667 | NPC471177 |
Remote Similarity | 0.6667 | NPC211997 |
Remote Similarity | 0.6667 | NPC95783 |
Remote Similarity | 0.6651 | NPC307963 |
Remote Similarity | 0.6649 | NPC230869 |
Remote Similarity | 0.6635 | NPC92111 |
Remote Similarity | 0.6633 | NPC89562 |
Remote Similarity | 0.6633 | NPC97367 |
Remote Similarity | 0.662 | NPC176538 |
Remote Similarity | 0.6618 | NPC472110 |
Remote Similarity | 0.6618 | NPC472109 |
Remote Similarity | 0.6617 | NPC134586 |
Remote Similarity | 0.6616 | NPC317430 |
Remote Similarity | 0.6611 | NPC56271 |
Remote Similarity | 0.66 | NPC313791 |
Remote Similarity | 0.6599 | NPC41333 |
Remote Similarity | 0.6598 | NPC469762 |
Remote Similarity | 0.6588 | NPC13880 |
Remote Similarity | 0.6588 | NPC251090 |
Remote Similarity | 0.6588 | NPC242209 |
Remote Similarity | 0.6583 | NPC164664 |
Remote Similarity | 0.6574 | NPC329708 |
Remote Similarity | 0.6574 | NPC165349 |
Remote Similarity | 0.6574 | NPC274291 |
Remote Similarity | 0.6574 | NPC264166 |
Remote Similarity | 0.6574 | NPC47059 |
Remote Similarity | 0.6574 | NPC118832 |
Remote Similarity | 0.6571 | NPC198673 |
Remote Similarity | 0.6567 | NPC317054 |
Remote Similarity | 0.6566 | NPC49954 |
Remote Similarity | 0.6566 | NPC54988 |
Remote Similarity | 0.6566 | NPC474561 |
Remote Similarity | 0.6562 | NPC470233 |
Remote Similarity | 0.6562 | NPC213530 |
Remote Similarity | 0.6562 | NPC193267 |
Remote Similarity | 0.6557 | NPC267928 |
Remote Similarity | 0.6553 | NPC473189 |
Remote Similarity | 0.6546 | NPC469785 |
Remote Similarity | 0.6544 | NPC475288 |
Remote Similarity | 0.6542 | NPC19872 |
Remote Similarity | 0.6542 | NPC315957 |
Remote Similarity | 0.6538 | NPC101165 |
Remote Similarity | 0.6537 | NPC139291 |
Remote Similarity | 0.6537 | NPC472108 |
Remote Similarity | 0.6533 | NPC63751 |
Remote Similarity | 0.6531 | NPC279918 |
Remote Similarity | 0.6526 | NPC168911 |
Remote Similarity | 0.6509 | NPC245916 |
Remote Similarity | 0.6502 | NPC274982 |
Remote Similarity | 0.65 | NPC476518 |
Remote Similarity | 0.6498 | NPC289086 |
Remote Similarity | 0.6498 | NPC327592 |
Remote Similarity | 0.6497 | NPC282231 |
Remote Similarity | 0.6493 | NPC289786 |
Remote Similarity | 0.649 | NPC46580 |
Remote Similarity | 0.6484 | NPC475910 |
Remote Similarity | 0.6482 | NPC49217 |
Remote Similarity | 0.6482 | NPC160105 |
Remote Similarity | 0.6476 | NPC138370 |
Remote Similarity | 0.6473 | NPC282103 |
Remote Similarity | 0.6473 | NPC62510 |
Remote Similarity | 0.6473 | NPC314002 |
Remote Similarity | 0.6471 | NPC208284 |
Remote Similarity | 0.6468 | NPC317373 |
Remote Similarity | 0.6468 | NPC121658 |
Remote Similarity | 0.6468 | NPC14651 |
Remote Similarity | 0.6465 | NPC329793 |
Remote Similarity | 0.6465 | NPC40779 |
Remote Similarity | 0.6465 | NPC474217 |
Remote Similarity | 0.6457 | NPC250835 |
Remote Similarity | 0.6456 | NPC469358 |
Remote Similarity | 0.6456 | NPC220765 |
Remote Similarity | 0.6453 | NPC472122 |
Remote Similarity | 0.6453 | NPC56618 |
Remote Similarity | 0.6453 | NPC24594 |
Remote Similarity | 0.6449 | NPC239954 |
Remote Similarity | 0.6448 | NPC256893 |
Remote Similarity | 0.6445 | NPC99666 |
Remote Similarity | 0.6445 | NPC195268 |
Remote Similarity | 0.6445 | NPC133140 |
Remote Similarity | 0.6445 | NPC324149 |
Remote Similarity | 0.6445 | NPC55493 |
Remote Similarity | 0.6443 | NPC469786 |
Remote Similarity | 0.6443 | NPC469765 |
Remote Similarity | 0.6443 | NPC469760 |
Remote Similarity | 0.6443 | NPC73952 |
Remote Similarity | 0.6443 | NPC25008 |
Remote Similarity | 0.6443 | NPC259644 |
Remote Similarity | 0.6443 | NPC469763 |
Remote Similarity | 0.6441 | NPC118940 |
Remote Similarity | 0.6439 | NPC314491 |
Remote Similarity | 0.6436 | NPC314603 |
Remote Similarity | 0.6436 | NPC208060 |
Remote Similarity | 0.6436 | NPC313730 |
Remote Similarity | 0.6436 | NPC472123 |
Remote Similarity | 0.6432 | NPC310118 |
Remote Similarity | 0.6429 | NPC472027 |
Remote Similarity | 0.6429 | NPC26850 |
Remote Similarity | 0.6429 | NPC329896 |
Remote Similarity | 0.6429 | NPC475105 |
Remote Similarity | 0.6429 | NPC129721 |
Remote Similarity | 0.6429 | NPC475090 |
Remote Similarity | 0.6429 | NPC477110 |
Remote Similarity | 0.6429 | NPC251936 |
Remote Similarity | 0.6429 | NPC236711 |
Remote Similarity | 0.6425 | NPC123839 |
Remote Similarity | 0.6425 | NPC5145 |
Remote Similarity | 0.6425 | NPC204717 |
Remote Similarity | 0.6422 | NPC151939 |
Remote Similarity | 0.6422 | NPC16452 |
Remote Similarity | 0.6422 | NPC470500 |
Remote Similarity | 0.6422 | NPC476581 |
Remote Similarity | 0.6422 | NPC326575 |
Remote Similarity | 0.6422 | NPC36229 |
Remote Similarity | 0.6419 | NPC287437 |
Remote Similarity | 0.6419 | NPC123395 |
Remote Similarity | 0.6419 | NPC4071 |
Remote Similarity | 0.6419 | NPC476582 |
Remote Similarity | 0.6419 | NPC476578 |
Remote Similarity | 0.6419 | NPC125597 |
Remote Similarity | 0.6415 | NPC103230 |
Remote Similarity | 0.6414 | NPC470203 |
Remote Similarity | 0.6414 | NPC225018 |
Remote Similarity | 0.6414 | NPC71079 |
Remote Similarity | 0.6413 | NPC234078 |
Remote Similarity | 0.6413 | NPC221100 |
Remote Similarity | 0.641 | NPC212376 |
Remote Similarity | 0.641 | NPC80597 |
Remote Similarity | 0.641 | NPC70922 |
Remote Similarity | 0.641 | NPC211572 |
Remote Similarity | 0.641 | NPC75540 |
Remote Similarity | 0.6409 | NPC306397 |
Remote Similarity | 0.6408 | NPC144114 |
Remote Similarity | 0.6408 | NPC477891 |
Remote Similarity | 0.6408 | NPC71037 |
Remote Similarity | 0.6406 | NPC473761 |
Remote Similarity | 0.64 | NPC98187 |
Remote Similarity | 0.6394 | NPC280290 |
Remote Similarity | 0.6393 | NPC472111 |
Remote Similarity | 0.6391 | NPC103687 |
Remote Similarity | 0.6391 | NPC132631 |
Remote Similarity | 0.639 | NPC141377 |
Remote Similarity | 0.6389 | NPC146373 |
Remote Similarity | 0.6389 | NPC234197 |
Remote Similarity | 0.6389 | NPC249040 |
Remote Similarity | 0.6389 | NPC166424 |
Remote Similarity | 0.6389 | NPC245244 |
Remote Similarity | 0.6389 | NPC329747 |
Remote Similarity | 0.6387 | NPC159856 |
Remote Similarity | 0.6386 | NPC476688 |
Remote Similarity | 0.6386 | NPC105758 |
Remote Similarity | 0.6386 | NPC249614 |
Remote Similarity | 0.6386 | NPC476686 |
Remote Similarity | 0.6386 | NPC158129 |
Remote Similarity | 0.6385 | NPC474121 |
Remote Similarity | 0.6382 | NPC469541 |
Remote Similarity | 0.6382 | NPC473057 |
Remote Similarity | 0.6382 | NPC476118 |
Remote Similarity | 0.6381 | NPC111602 |
Remote Similarity | 0.6381 | NPC102338 |
Remote Similarity | 0.6381 | NPC196251 |
Remote Similarity | 0.6381 | NPC63199 |
Remote Similarity | 0.6381 | NPC32771 |
Remote Similarity | 0.6379 | NPC116622 |
Remote Similarity | 0.6376 | NPC476138 |
Remote Similarity | 0.6376 | NPC245816 |
Remote Similarity | 0.6374 | NPC89490 |
Remote Similarity | 0.6372 | NPC67288 |
Remote Similarity | 0.6368 | NPC477166 |
Remote Similarity | 0.6368 | NPC278874 |
TTD   | DIB006080 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 354.10 |
ALogP   | 0.9118 |
MLogP   | 2.45 |
XLogP   | 4.281 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 46.72 |
RO5 Violation   | 0 |