Drug ID:   | NPD7816 |
Drug Name:   | |
Molecular Formula:   | C33H44N4O4S |
Canonical SMILES:   | CO[C@@H](C(=N[C@H]([C@@H](CN[C@H]1CC2(CCC2)Oc2c1cc(cn2)CC(C)(C)C)O)Cc1cccc(c1)c1nccs1)O)C |
Standard InCHI:   | InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1 |
Standard InCHIKey:   | IUSARDYWEPUTPN-OZBXUNDUSA-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 | 0.7384 | NPC153467 |
Remote Similarity | 0.6862 | NPC288349 |
Remote Similarity | 0.6798 | NPC289786 |
Remote Similarity | 0.6787 | NPC180504 |
Remote Similarity | 0.676 | NPC24802 |
Remote Similarity | 0.6757 | NPC249662 |
Remote Similarity | 0.6736 | NPC469594 |
Remote Similarity | 0.6721 | NPC110151 |
Remote Similarity | 0.6708 | NPC471080 |
Remote Similarity | 0.6708 | NPC469592 |
Remote Similarity | 0.6708 | NPC266931 |
Remote Similarity | 0.6682 | NPC168486 |
Remote Similarity | 0.6682 | NPC222592 |
Remote Similarity | 0.6681 | NPC469589 |
Remote Similarity | 0.6667 | NPC315411 |
Remote Similarity | 0.6667 | NPC251090 |
Remote Similarity | 0.6653 | NPC290689 |
Remote Similarity | 0.6653 | NPC285558 |
Remote Similarity | 0.6652 | NPC279401 |
Remote Similarity | 0.6652 | NPC79293 |
Remote Similarity | 0.6652 | NPC470474 |
Remote Similarity | 0.6652 | NPC307963 |
Remote Similarity | 0.6641 | NPC75179 |
Remote Similarity | 0.6639 | NPC475910 |
Remote Similarity | 0.6628 | NPC471891 |
Remote Similarity | 0.6595 | NPC473053 |
Remote Similarity | 0.6592 | NPC314056 |
Remote Similarity | 0.6586 | NPC476492 |
Remote Similarity | 0.6583 | NPC5145 |
Remote Similarity | 0.6582 | NPC165349 |
Remote Similarity | 0.6582 | NPC274291 |
Remote Similarity | 0.6582 | NPC118832 |
Remote Similarity | 0.6582 | NPC47059 |
Remote Similarity | 0.6582 | NPC264166 |
Remote Similarity | 0.6582 | NPC329708 |
Remote Similarity | 0.6571 | NPC193267 |
Remote Similarity | 0.6571 | NPC213530 |
Remote Similarity | 0.6568 | NPC313966 |
Remote Similarity | 0.6568 | NPC314254 |
Remote Similarity | 0.6562 | NPC81175 |
Remote Similarity | 0.656 | NPC314954 |
Remote Similarity | 0.6559 | NPC315061 |
Remote Similarity | 0.6556 | NPC208284 |
Remote Similarity | 0.6555 | NPC476106 |
Remote Similarity | 0.6553 | NPC19872 |
Remote Similarity | 0.6548 | NPC469554 |
Remote Similarity | 0.6544 | NPC478012 |
Remote Similarity | 0.6544 | NPC478011 |
Remote Similarity | 0.654 | NPC475774 |
Remote Similarity | 0.6537 | NPC133140 |
Remote Similarity | 0.6537 | NPC195268 |
Remote Similarity | 0.6525 | NPC232727 |
Remote Similarity | 0.6522 | NPC76748 |
Remote Similarity | 0.6522 | NPC96584 |
Remote Similarity | 0.6522 | NPC255800 |
Remote Similarity | 0.652 | NPC314176 |
Remote Similarity | 0.6519 | NPC478013 |
Remote Similarity | 0.6518 | NPC310118 |
Remote Similarity | 0.6516 | NPC170114 |
Remote Similarity | 0.6515 | NPC123976 |
Remote Similarity | 0.6515 | NPC167860 |
Remote Similarity | 0.6513 | NPC470500 |
Remote Similarity | 0.6513 | NPC257511 |
Remote Similarity | 0.6511 | NPC32200 |
Remote Similarity | 0.6508 | NPC201508 |
Remote Similarity | 0.6498 | NPC99891 |
Remote Similarity | 0.6494 | NPC92111 |
Remote Similarity | 0.6491 | NPC62510 |
Remote Similarity | 0.649 | NPC79386 |
Remote Similarity | 0.6486 | NPC472434 |
Remote Similarity | 0.6485 | NPC472111 |
Remote Similarity | 0.6483 | NPC176538 |
Remote Similarity | 0.6482 | NPC101543 |
Remote Similarity | 0.6478 | NPC296527 |
Remote Similarity | 0.6476 | NPC163055 |
Remote Similarity | 0.6475 | NPC470549 |
Remote Similarity | 0.6471 | NPC295228 |
Remote Similarity | 0.6471 | NPC245816 |
Remote Similarity | 0.6471 | NPC476138 |
Remote Similarity | 0.6461 | NPC202605 |
Remote Similarity | 0.6461 | NPC112206 |
Remote Similarity | 0.6461 | NPC26679 |
Remote Similarity | 0.6461 | NPC316981 |
Remote Similarity | 0.6455 | NPC471178 |
Remote Similarity | 0.6454 | NPC6215 |
Remote Similarity | 0.6449 | NPC477110 |
Remote Similarity | 0.6446 | NPC11464 |
Remote Similarity | 0.6435 | NPC206251 |
Remote Similarity | 0.6435 | NPC74382 |
Remote Similarity | 0.6434 | NPC476287 |
Remote Similarity | 0.6432 | NPC314957 |
Remote Similarity | 0.6429 | NPC193761 |
Remote Similarity | 0.6426 | NPC267928 |
Remote Similarity | 0.6423 | NPC284141 |
Remote Similarity | 0.6423 | NPC180668 |
Remote Similarity | 0.6423 | NPC148896 |
Remote Similarity | 0.6423 | NPC471013 |
Remote Similarity | 0.6414 | NPC24370 |
Remote Similarity | 0.6414 | NPC319232 |
Remote Similarity | 0.6414 | NPC121772 |
Remote Similarity | 0.6411 | NPC132642 |
Remote Similarity | 0.6409 | NPC39092 |
Remote Similarity | 0.6409 | NPC97367 |
Remote Similarity | 0.6404 | NPC472444 |
Remote Similarity | 0.6402 | NPC143325 |
Remote Similarity | 0.6398 | NPC475533 |
Remote Similarity | 0.6397 | NPC314270 |
Remote Similarity | 0.6397 | NPC473822 |
Remote Similarity | 0.6394 | NPC75609 |
Remote Similarity | 0.6394 | NPC140284 |
Remote Similarity | 0.6393 | NPC251160 |
Remote Similarity | 0.6393 | NPC292517 |
Remote Similarity | 0.6392 | NPC323752 |
Remote Similarity | 0.639 | NPC323927 |
Remote Similarity | 0.6388 | NPC10904 |
Remote Similarity | 0.6386 | NPC471506 |
Remote Similarity | 0.6382 | NPC8022 |
Remote Similarity | 0.6382 | NPC470799 |
Remote Similarity | 0.6379 | NPC134079 |
Remote Similarity | 0.6378 | NPC476451 |
Remote Similarity | 0.6376 | NPC284678 |
Remote Similarity | 0.6375 | NPC36229 |
Remote Similarity | 0.6375 | NPC476581 |
Remote Similarity | 0.6375 | NPC16452 |
Remote Similarity | 0.6374 | NPC475315 |
Remote Similarity | 0.6374 | NPC324619 |
Remote Similarity | 0.6372 | NPC248454 |
Remote Similarity | 0.6372 | NPC211997 |
Remote Similarity | 0.6371 | NPC476582 |
Remote Similarity | 0.6371 | NPC4071 |
Remote Similarity | 0.6371 | NPC476578 |
Remote Similarity | 0.6364 | NPC71079 |
Remote Similarity | 0.6364 | NPC471177 |
Remote Similarity | 0.6364 | NPC124542 |
Remote Similarity | 0.6364 | NPC59779 |
Remote Similarity | 0.636 | NPC122463 |
Remote Similarity | 0.636 | NPC475085 |
Remote Similarity | 0.636 | NPC475112 |
Remote Similarity | 0.636 | NPC291535 |
Remote Similarity | 0.6356 | NPC477908 |
Remote Similarity | 0.6356 | NPC206343 |
Remote Similarity | 0.6353 | NPC472435 |
Remote Similarity | 0.6345 | NPC477019 |
Remote Similarity | 0.6345 | NPC329793 |
Remote Similarity | 0.6345 | NPC315957 |
Remote Similarity | 0.6345 | NPC329747 |
Remote Similarity | 0.6343 | NPC472436 |
Remote Similarity | 0.634 | NPC133366 |
Remote Similarity | 0.6337 | NPC185782 |
Remote Similarity | 0.6335 | NPC474217 |
Remote Similarity | 0.6335 | NPC469813 |
Remote Similarity | 0.6335 | NPC476446 |
Remote Similarity | 0.6335 | NPC197881 |
Remote Similarity | 0.6335 | NPC78375 |
Remote Similarity | 0.6333 | NPC328928 |
Remote Similarity | 0.6333 | NPC75498 |
Remote Similarity | 0.6332 | NPC48938 |
Remote Similarity | 0.6329 | NPC265576 |
Remote Similarity | 0.6329 | NPC72211 |
Remote Similarity | 0.6328 | NPC470889 |
Remote Similarity | 0.6328 | NPC473105 |
Remote Similarity | 0.6327 | NPC134586 |
Remote Similarity | 0.6327 | NPC53069 |
Remote Similarity | 0.6327 | NPC202768 |
Remote Similarity | 0.6327 | NPC296482 |
Remote Similarity | 0.6322 | NPC313189 |
Remote Similarity | 0.632 | NPC60621 |
Remote Similarity | 0.632 | NPC477532 |
Remote Similarity | 0.6316 | NPC472027 |
Remote Similarity | 0.6316 | NPC30570 |
Remote Similarity | 0.6316 | NPC251936 |
Remote Similarity | 0.6316 | NPC471015 |
Remote Similarity | 0.6314 | NPC160666 |
Remote Similarity | 0.6314 | NPC475253 |
Remote Similarity | 0.6314 | NPC13880 |
Remote Similarity | 0.631 | NPC125597 |
Remote Similarity | 0.6309 | NPC95783 |
Remote Similarity | 0.6308 | NPC217554 |
Remote Similarity | 0.6307 | NPC475070 |
Remote Similarity | 0.6307 | NPC289086 |
Remote Similarity | 0.6306 | NPC258048 |
Remote Similarity | 0.6305 | NPC472555 |
Remote Similarity | 0.6304 | NPC284559 |
Remote Similarity | 0.6303 | NPC287437 |
Remote Similarity | 0.6303 | NPC128823 |
Remote Similarity | 0.6301 | NPC162530 |
Remote Similarity | 0.6301 | NPC138018 |
Remote Similarity | 0.6298 | NPC474177 |
Remote Similarity | 0.6296 | NPC477111 |
Remote Similarity | 0.6295 | NPC477911 |
Remote Similarity | 0.6295 | NPC280272 |
Remote Similarity | 0.6293 | NPC470784 |
Remote Similarity | 0.6293 | NPC11408 |
Remote Similarity | 0.6293 | NPC470785 |
Remote Similarity | 0.6292 | NPC85879 |
Remote Similarity | 0.6292 | NPC475301 |
Remote Similarity | 0.6292 | NPC53255 |
Remote Similarity | 0.6292 | NPC326930 |
Remote Similarity | 0.629 | NPC162812 |
Remote Similarity | 0.6289 | NPC475720 |
Molecular Weight   | 592.31 |
ALogP   | 1.3336 |
MLogP   | 4.1 |
XLogP   | 6.891 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 19 |
TPSA   | 137.33 |
RO5 Violation   | 2 |