Drug ID:   | NPD5262 |
Drug Name:   | FRG-8701 |
Molecular Formula:   | C22H30N2O4S |
Canonical SMILES:   | O=S(Cc1ccco1)CC(=NCCCOc1cccc(c1)CN1CCCCC1)O |
Standard InCHI:   | InChI=1S/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25) |
Standard InCHIKey:   | IWLUMUDDKHJJPB-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 | 0.7619 | NPC471649 |
Intermediate Similarity | 0.7453 | NPC471316 |
Intermediate Similarity | 0.7391 | NPC307682 |
Intermediate Similarity | 0.7374 | NPC472474 |
Intermediate Similarity | 0.7374 | NPC476236 |
Intermediate Similarity | 0.7374 | NPC469964 |
Intermediate Similarity | 0.7273 | NPC471651 |
Intermediate Similarity | 0.7246 | NPC471646 |
Intermediate Similarity | 0.7246 | NPC471647 |
Intermediate Similarity | 0.7243 | NPC471650 |
Intermediate Similarity | 0.7207 | NPC70840 |
Intermediate Similarity | 0.7207 | NPC473245 |
Intermediate Similarity | 0.7207 | NPC176304 |
Intermediate Similarity | 0.716 | NPC223873 |
Intermediate Similarity | 0.7135 | NPC297647 |
Intermediate Similarity | 0.712 | NPC186957 |
Intermediate Similarity | 0.712 | NPC76433 |
Intermediate Similarity | 0.712 | NPC289167 |
Intermediate Similarity | 0.703 | NPC216149 |
Intermediate Similarity | 0.703 | NPC208170 |
Intermediate Similarity | 0.7 | NPC471648 |
Remote Similarity | 0.6994 | NPC266425 |
Remote Similarity | 0.6952 | NPC149571 |
Remote Similarity | 0.6941 | NPC189908 |
Remote Similarity | 0.6859 | NPC472358 |
Remote Similarity | 0.6792 | NPC471314 |
Remote Similarity | 0.6792 | NPC471315 |
Remote Similarity | 0.6742 | NPC476443 |
Remote Similarity | 0.6742 | NPC133817 |
Remote Similarity | 0.6737 | NPC472533 |
Remote Similarity | 0.6724 | NPC153644 |
Remote Similarity | 0.6709 | NPC17388 |
Remote Similarity | 0.6709 | NPC289330 |
Remote Similarity | 0.6709 | NPC53596 |
Remote Similarity | 0.6709 | NPC471308 |
Remote Similarity | 0.6709 | NPC160120 |
Remote Similarity | 0.6706 | NPC473444 |
Remote Similarity | 0.6706 | NPC26589 |
Remote Similarity | 0.6701 | NPC268170 |
Remote Similarity | 0.6686 | NPC130976 |
Remote Similarity | 0.6685 | NPC153631 |
Remote Similarity | 0.6667 | NPC316062 |
Remote Similarity | 0.6647 | NPC469978 |
Remote Similarity | 0.6627 | NPC64157 |
Remote Similarity | 0.6627 | NPC278832 |
Remote Similarity | 0.6614 | NPC27887 |
Remote Similarity | 0.6613 | NPC303581 |
Remote Similarity | 0.6613 | NPC67978 |
Remote Similarity | 0.6612 | NPC35345 |
Remote Similarity | 0.6607 | NPC265793 |
Remote Similarity | 0.6604 | NPC263835 |
Remote Similarity | 0.6591 | NPC470088 |
Remote Similarity | 0.6588 | NPC471653 |
Remote Similarity | 0.6587 | NPC472882 |
Remote Similarity | 0.6587 | NPC169766 |
Remote Similarity | 0.6568 | NPC416184 |
Remote Similarity | 0.6566 | NPC477645 |
Remote Similarity | 0.6561 | NPC270301 |
Remote Similarity | 0.6557 | NPC471652 |
Remote Similarity | 0.6548 | NPC163867 |
Remote Similarity | 0.6545 | NPC471321 |
Remote Similarity | 0.6545 | NPC471306 |
Remote Similarity | 0.6543 | NPC308267 |
Remote Similarity | 0.6541 | NPC284842 |
Remote Similarity | 0.6536 | NPC470708 |
Remote Similarity | 0.6529 | NPC472881 |
Remote Similarity | 0.6527 | NPC470392 |
Remote Similarity | 0.6524 | NPC218323 |
Remote Similarity | 0.6517 | NPC119669 |
Remote Similarity | 0.6509 | NPC277042 |
Remote Similarity | 0.6509 | NPC136330 |
Remote Similarity | 0.6509 | NPC255817 |
Remote Similarity | 0.6509 | NPC230698 |
Remote Similarity | 0.6509 | NPC73883 |
Remote Similarity | 0.6509 | NPC251454 |
Remote Similarity | 0.6509 | NPC196609 |
Remote Similarity | 0.6509 | NPC205178 |
Remote Similarity | 0.6505 | NPC86469 |
Remote Similarity | 0.6497 | NPC108847 |
Remote Similarity | 0.6495 | NPC283207 |
Remote Similarity | 0.6488 | NPC132308 |
Remote Similarity | 0.6486 | NPC206941 |
Remote Similarity | 0.6485 | NPC172403 |
Remote Similarity | 0.6478 | NPC187547 |
Remote Similarity | 0.6478 | NPC21831 |
Remote Similarity | 0.6478 | NPC206007 |
Remote Similarity | 0.6471 | NPC99078 |
Remote Similarity | 0.6467 | NPC59567 |
Remote Similarity | 0.6462 | NPC477526 |
Remote Similarity | 0.6461 | NPC478189 |
Remote Similarity | 0.645 | NPC167096 |
Remote Similarity | 0.6448 | NPC135006 |
Remote Similarity | 0.6448 | NPC26353 |
Remote Similarity | 0.6442 | NPC472888 |
Remote Similarity | 0.6442 | NPC118853 |
Remote Similarity | 0.644 | NPC99723 |
Remote Similarity | 0.6436 | NPC255861 |
Remote Similarity | 0.6436 | NPC93574 |
Remote Similarity | 0.6436 | NPC41216 |
Remote Similarity | 0.6433 | NPC252107 |
Remote Similarity | 0.6433 | NPC470707 |
Remote Similarity | 0.6433 | NPC220923 |
Remote Similarity | 0.6432 | NPC112937 |
Remote Similarity | 0.6429 | NPC93653 |
Remote Similarity | 0.6425 | NPC476579 |
Remote Similarity | 0.642 | NPC290404 |
Remote Similarity | 0.6415 | NPC217180 |
Remote Similarity | 0.6415 | NPC312525 |
Remote Similarity | 0.6413 | NPC254700 |
Remote Similarity | 0.6412 | NPC180647 |
Remote Similarity | 0.641 | NPC45389 |
Remote Similarity | 0.6404 | NPC469540 |
Remote Similarity | 0.6404 | NPC469539 |
Remote Similarity | 0.6395 | NPC231572 |
Remote Similarity | 0.6392 | NPC205523 |
Remote Similarity | 0.6392 | NPC4910 |
Remote Similarity | 0.6389 | NPC223124 |
Remote Similarity | 0.6389 | NPC320751 |
Remote Similarity | 0.6387 | NPC121400 |
Remote Similarity | 0.6387 | NPC327005 |
Remote Similarity | 0.6379 | NPC138438 |
Remote Similarity | 0.6379 | NPC908 |
Remote Similarity | 0.6374 | NPC57512 |
Remote Similarity | 0.6374 | NPC204592 |
Remote Similarity | 0.6368 | NPC20395 |
Remote Similarity | 0.6364 | NPC110337 |
Remote Similarity | 0.6358 | NPC212850 |
Remote Similarity | 0.6358 | NPC83289 |
Remote Similarity | 0.6358 | NPC189724 |
Remote Similarity | 0.635 | NPC477527 |
Remote Similarity | 0.6348 | NPC308799 |
Remote Similarity | 0.6346 | NPC54626 |
Remote Similarity | 0.6341 | NPC217277 |
Remote Similarity | 0.634 | NPC116007 |
Remote Similarity | 0.6337 | NPC225745 |
Remote Similarity | 0.6335 | NPC222524 |
Remote Similarity | 0.6335 | NPC137710 |
Remote Similarity | 0.6335 | NPC256369 |
Remote Similarity | 0.6332 | NPC477258 |
Remote Similarity | 0.6331 | NPC473982 |
Remote Similarity | 0.6328 | NPC469642 |
Remote Similarity | 0.6322 | NPC188163 |
Remote Similarity | 0.6322 | NPC123761 |
Remote Similarity | 0.6322 | NPC474915 |
Remote Similarity | 0.6322 | NPC213206 |
Remote Similarity | 0.6322 | NPC328750 |
Remote Similarity | 0.6321 | NPC473562 |
Remote Similarity | 0.6319 | NPC26285 |
Remote Similarity | 0.6316 | NPC329992 |
Remote Similarity | 0.6316 | NPC209858 |
Remote Similarity | 0.6316 | NPC196708 |
Remote Similarity | 0.6313 | NPC113428 |
Remote Similarity | 0.6313 | NPC61284 |
Remote Similarity | 0.631 | NPC160193 |
Remote Similarity | 0.631 | NPC474858 |
Remote Similarity | 0.6308 | NPC329731 |
Remote Similarity | 0.6307 | NPC136951 |
Remote Similarity | 0.6307 | NPC161155 |
Remote Similarity | 0.6307 | NPC97004 |
Remote Similarity | 0.6304 | NPC106786 |
Remote Similarity | 0.6298 | NPC58661 |
Remote Similarity | 0.6298 | NPC471073 |
Remote Similarity | 0.6298 | NPC476580 |
Remote Similarity | 0.6298 | NPC270811 |
Remote Similarity | 0.6292 | NPC476151 |
Remote Similarity | 0.629 | NPC476569 |
Remote Similarity | 0.6287 | NPC251571 |
Remote Similarity | 0.6281 | NPC198401 |
Remote Similarity | 0.6279 | NPC469808 |
Remote Similarity | 0.6279 | NPC106606 |
Remote Similarity | 0.6278 | NPC223125 |
Remote Similarity | 0.6278 | NPC274026 |
Remote Similarity | 0.6276 | NPC169387 |
Remote Similarity | 0.6276 | NPC477259 |
Remote Similarity | 0.6272 | NPC308885 |
Remote Similarity | 0.6272 | NPC255550 |
Remote Similarity | 0.6271 | NPC97282 |
Remote Similarity | 0.6271 | NPC185838 |
Remote Similarity | 0.6271 | NPC130926 |
Remote Similarity | 0.627 | NPC158900 |
Remote Similarity | 0.6265 | NPC473626 |
Remote Similarity | 0.6264 | NPC315257 |
Remote Similarity | 0.6264 | NPC314682 |
Remote Similarity | 0.6264 | NPC202260 |
Remote Similarity | 0.6264 | NPC233707 |
Remote Similarity | 0.6263 | NPC226708 |
Remote Similarity | 0.6257 | NPC473463 |
Remote Similarity | 0.6257 | NPC246587 |
Remote Similarity | 0.6257 | NPC470019 |
Remote Similarity | 0.6257 | NPC135538 |
Remote Similarity | 0.6257 | NPC476571 |
Remote Similarity | 0.6257 | NPC428 |
Remote Similarity | 0.6257 | NPC475959 |
Remote Similarity | 0.6257 | NPC24233 |
Remote Similarity | 0.6257 | NPC147390 |
Remote Similarity | 0.6257 | NPC231198 |
Remote Similarity | 0.6257 | NPC214239 |
Remote Similarity | 0.6257 | NPC306669 |
Remote Similarity | 0.6256 | NPC83511 |
Remote Similarity | 0.625 | NPC59502 |
TTD   | DIB001121 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 418.19 |
ALogP   | -2.4062 |
MLogP   | 3.11 |
XLogP   | 2.33 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 12 |
TPSA   | 94.48 |
RO5 Violation   | 1 |