Drug ID:   | NPD5758 |
Drug Name:   | |
Molecular Formula:   | C23H34N6O2 |
Canonical SMILES:   | CCC(COC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)Nc1ccccc1c1nn[nH]n1)CC |
Standard InCHI:   | InChI=1S/C23H34N6O2/c1-3-15(4-2)14-31-23(30)21-12-17-11-18(10-9-16(17)13-24-21)25-20-8-6-5-7-19(20)22-26-28-29-27-22/h5-8,15-18,21,24-25H,3-4,9-14H2,1-2H3,(H,26,27,28,29)/t16-,17+,18-,21-/m0/s1 |
Standard InCHIKey:   | KQDBQKHPLFHNIW-NYUBLWNDSA-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 | 0.7263 | NPC469896 |
Intermediate Similarity | 0.701 | NPC474116 |
Remote Similarity | 0.697 | NPC329858 |
Remote Similarity | 0.6943 | NPC219336 |
Remote Similarity | 0.6927 | NPC162730 |
Remote Similarity | 0.6923 | NPC143533 |
Remote Similarity | 0.6891 | NPC183662 |
Remote Similarity | 0.6891 | NPC15573 |
Remote Similarity | 0.6891 | NPC217372 |
Remote Similarity | 0.6823 | NPC285622 |
Remote Similarity | 0.6809 | NPC282339 |
Remote Similarity | 0.6809 | NPC99632 |
Remote Similarity | 0.6804 | NPC145885 |
Remote Similarity | 0.6804 | NPC14113 |
Remote Similarity | 0.6804 | NPC84827 |
Remote Similarity | 0.68 | NPC314333 |
Remote Similarity | 0.6798 | NPC245916 |
Remote Similarity | 0.6791 | NPC281049 |
Remote Similarity | 0.6763 | NPC476874 |
Remote Similarity | 0.675 | NPC175474 |
Remote Similarity | 0.675 | NPC196251 |
Remote Similarity | 0.675 | NPC102338 |
Remote Similarity | 0.675 | NPC111602 |
Remote Similarity | 0.675 | NPC63199 |
Remote Similarity | 0.6748 | NPC214428 |
Remote Similarity | 0.6717 | NPC472119 |
Remote Similarity | 0.6714 | NPC477065 |
Remote Similarity | 0.6714 | NPC475778 |
Remote Similarity | 0.67 | NPC81802 |
Remote Similarity | 0.67 | NPC247735 |
Remote Similarity | 0.67 | NPC472210 |
Remote Similarity | 0.67 | NPC472295 |
Remote Similarity | 0.67 | NPC269886 |
Remote Similarity | 0.6698 | NPC234999 |
Remote Similarity | 0.6684 | NPC248041 |
Remote Similarity | 0.6684 | NPC213468 |
Remote Similarity | 0.6684 | NPC126709 |
Remote Similarity | 0.6667 | NPC313985 |
Remote Similarity | 0.6667 | NPC49196 |
Remote Similarity | 0.6667 | NPC249150 |
Remote Similarity | 0.6667 | NPC81654 |
Remote Similarity | 0.6667 | NPC79129 |
Remote Similarity | 0.6667 | NPC195461 |
Remote Similarity | 0.6651 | NPC478158 |
Remote Similarity | 0.665 | NPC55493 |
Remote Similarity | 0.6614 | NPC193410 |
Remote Similarity | 0.6605 | NPC54744 |
Remote Similarity | 0.6599 | NPC283219 |
Remote Similarity | 0.6585 | NPC220151 |
Remote Similarity | 0.6585 | NPC19692 |
Remote Similarity | 0.6584 | NPC321708 |
Remote Similarity | 0.6582 | NPC267885 |
Remote Similarity | 0.6579 | NPC248117 |
Remote Similarity | 0.6574 | NPC478157 |
Remote Similarity | 0.657 | NPC52557 |
Remote Similarity | 0.657 | NPC50503 |
Remote Similarity | 0.6569 | NPC472113 |
Remote Similarity | 0.6569 | NPC472292 |
Remote Similarity | 0.6567 | NPC94752 |
Remote Similarity | 0.6567 | NPC235684 |
Remote Similarity | 0.6553 | NPC472116 |
Remote Similarity | 0.6552 | NPC472112 |
Remote Similarity | 0.6535 | NPC181928 |
Remote Similarity | 0.6531 | NPC469938 |
Remote Similarity | 0.6531 | NPC149155 |
Remote Similarity | 0.6531 | NPC110500 |
Remote Similarity | 0.6531 | NPC203468 |
Remote Similarity | 0.6528 | NPC472291 |
Remote Similarity | 0.652 | NPC472097 |
Remote Similarity | 0.6509 | NPC277350 |
Remote Similarity | 0.6505 | NPC57994 |
Remote Similarity | 0.6505 | NPC289299 |
Remote Similarity | 0.6492 | NPC225319 |
Remote Similarity | 0.6486 | NPC64216 |
Remote Similarity | 0.6474 | NPC61013 |
Remote Similarity | 0.6473 | NPC472293 |
Remote Similarity | 0.6471 | NPC473298 |
Remote Similarity | 0.6462 | NPC473376 |
Remote Similarity | 0.6459 | NPC241024 |
Remote Similarity | 0.6459 | NPC472296 |
Remote Similarity | 0.6459 | NPC472297 |
Remote Similarity | 0.6453 | NPC472323 |
Remote Similarity | 0.6445 | NPC193761 |
Remote Similarity | 0.644 | NPC36495 |
Remote Similarity | 0.6436 | NPC79062 |
Remote Similarity | 0.6436 | NPC472107 |
Remote Similarity | 0.6429 | NPC199851 |
Remote Similarity | 0.6429 | NPC126492 |
Remote Similarity | 0.6429 | NPC294909 |
Remote Similarity | 0.6429 | NPC254240 |
Remote Similarity | 0.6429 | NPC128265 |
Remote Similarity | 0.6429 | NPC312870 |
Remote Similarity | 0.6425 | NPC271797 |
Remote Similarity | 0.6425 | NPC21174 |
Remote Similarity | 0.6422 | NPC477979 |
Remote Similarity | 0.6418 | NPC159963 |
Remote Similarity | 0.6414 | NPC264482 |
Remote Similarity | 0.6414 | NPC203202 |
Remote Similarity | 0.6413 | NPC475271 |
Remote Similarity | 0.641 | NPC224970 |
Remote Similarity | 0.641 | NPC223595 |
Remote Similarity | 0.641 | NPC167724 |
Remote Similarity | 0.6406 | NPC75634 |
Remote Similarity | 0.6404 | NPC66210 |
Remote Similarity | 0.64 | NPC15840 |
Remote Similarity | 0.6396 | NPC161861 |
Remote Similarity | 0.6386 | NPC258480 |
Remote Similarity | 0.6382 | NPC234987 |
Remote Similarity | 0.6373 | NPC176983 |
Remote Similarity | 0.6364 | NPC189812 |
Remote Similarity | 0.6364 | NPC329688 |
Remote Similarity | 0.6359 | NPC117244 |
Remote Similarity | 0.6359 | NPC472115 |
Remote Similarity | 0.6359 | NPC25401 |
Remote Similarity | 0.6359 | NPC472114 |
Remote Similarity | 0.6359 | NPC473763 |
Remote Similarity | 0.6355 | NPC259626 |
Remote Similarity | 0.6347 | NPC313640 |
Remote Similarity | 0.6346 | NPC34717 |
Remote Similarity | 0.6346 | NPC181502 |
Remote Similarity | 0.6346 | NPC85066 |
Remote Similarity | 0.6344 | NPC264589 |
Remote Similarity | 0.6337 | NPC472110 |
Remote Similarity | 0.6337 | NPC19679 |
Remote Similarity | 0.6337 | NPC472109 |
Remote Similarity | 0.6337 | NPC472104 |
Remote Similarity | 0.6327 | NPC78020 |
Remote Similarity | 0.6313 | NPC123839 |
Remote Similarity | 0.6313 | NPC177261 |
Remote Similarity | 0.6308 | NPC185742 |
Remote Similarity | 0.6308 | NPC475847 |
Remote Similarity | 0.6308 | NPC477975 |
Remote Similarity | 0.6305 | NPC2933 |
Remote Similarity | 0.6305 | NPC228835 |
Remote Similarity | 0.6302 | NPC123241 |
Remote Similarity | 0.6293 | NPC14994 |
Remote Similarity | 0.629 | NPC471197 |
Remote Similarity | 0.6287 | NPC233936 |
Remote Similarity | 0.6286 | NPC90967 |
Remote Similarity | 0.6286 | NPC262898 |
Remote Similarity | 0.6283 | NPC473297 |
Remote Similarity | 0.6276 | NPC160105 |
Remote Similarity | 0.6276 | NPC214960 |
Remote Similarity | 0.6276 | NPC279527 |
Remote Similarity | 0.6275 | NPC52262 |
Remote Similarity | 0.6275 | NPC133003 |
Remote Similarity | 0.6269 | NPC6974 |
Remote Similarity | 0.6269 | NPC99043 |
Remote Similarity | 0.6269 | NPC218594 |
Remote Similarity | 0.6264 | NPC287358 |
Remote Similarity | 0.6262 | NPC476098 |
Remote Similarity | 0.6262 | NPC213629 |
Remote Similarity | 0.6261 | NPC471198 |
Remote Similarity | 0.6256 | NPC139291 |
Remote Similarity | 0.6256 | NPC256288 |
Remote Similarity | 0.6256 | NPC472108 |
Remote Similarity | 0.6256 | NPC118940 |
Remote Similarity | 0.6256 | NPC318299 |
Remote Similarity | 0.625 | NPC54420 |
Remote Similarity | 0.625 | NPC243850 |
Remote Similarity | 0.6244 | NPC474707 |
Remote Similarity | 0.6244 | NPC201700 |
Remote Similarity | 0.6244 | NPC330009 |
Remote Similarity | 0.6244 | NPC469928 |
Remote Similarity | 0.6239 | NPC125597 |
Remote Similarity | 0.6238 | NPC179701 |
Remote Similarity | 0.6238 | NPC91179 |
Remote Similarity | 0.6237 | NPC309531 |
Remote Similarity | 0.6237 | NPC472102 |
Remote Similarity | 0.6232 | NPC95783 |
Remote Similarity | 0.6231 | NPC472123 |
Remote Similarity | 0.623 | NPC478076 |
Remote Similarity | 0.6228 | NPC56109 |
Remote Similarity | 0.6228 | NPC191382 |
Remote Similarity | 0.6227 | NPC229348 |
Remote Similarity | 0.6227 | NPC317752 |
Remote Similarity | 0.6226 | NPC293917 |
Remote Similarity | 0.6222 | NPC155444 |
Remote Similarity | 0.6221 | NPC266249 |
Remote Similarity | 0.6221 | NPC470280 |
Remote Similarity | 0.6219 | NPC14325 |
Remote Similarity | 0.6219 | NPC28848 |
Remote Similarity | 0.6218 | NPC222029 |
Remote Similarity | 0.6214 | NPC317030 |
Remote Similarity | 0.6212 | NPC280548 |
Remote Similarity | 0.6212 | NPC472118 |
Remote Similarity | 0.6211 | NPC24370 |
Remote Similarity | 0.6211 | NPC319232 |
Remote Similarity | 0.6211 | NPC472762 |
Remote Similarity | 0.6211 | NPC33421 |
Remote Similarity | 0.6209 | NPC229332 |
Remote Similarity | 0.6207 | NPC71037 |
Remote Similarity | 0.6207 | NPC113626 |
Remote Similarity | 0.6205 | NPC286871 |
Remote Similarity | 0.6205 | NPC293458 |
Remote Similarity | 0.6205 | NPC472121 |
Remote Similarity | 0.6204 | NPC18661 |
Remote Similarity | 0.6202 | NPC243716 |
Remote Similarity | 0.6193 | NPC162860 |
Remote Similarity | 0.6193 | NPC474561 |
Molecular Weight   | 426.27 |
ALogP   | -2.4495 |
MLogP   | 3.11 |
XLogP   | 5.258 |
HDA   | 8 |
HBD   | 3 |
Rotatable Bonds   | 11 |
TPSA   | 104.82 |
RO5 Violation   | 1 |