Drug ID:   | NPD6352 |
Drug Name:   | Milciclib |
Molecular Formula:   | C25H32N8O |
Canonical SMILES:   | CN=C(c1nn(c2c1C(C)(C)Cc1c2nc(nc1)Nc1ccc(cc1)N1CCN(CC1)C)C)O |
Standard InCHI:   | InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) |
Standard InCHIKey:   | RXZMYLDMFYNEIM-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.7442 | NPC265576 |
Intermediate Similarity | 0.7409 | NPC473362 |
Intermediate Similarity | 0.7409 | NPC166492 |
Intermediate Similarity | 0.723 | NPC472289 |
Intermediate Similarity | 0.7207 | NPC475288 |
Intermediate Similarity | 0.7181 | NPC250835 |
Intermediate Similarity | 0.7168 | NPC471603 |
Intermediate Similarity | 0.7155 | NPC130570 |
Intermediate Similarity | 0.7137 | NPC6215 |
Intermediate Similarity | 0.7137 | NPC282247 |
Intermediate Similarity | 0.7087 | NPC473310 |
Intermediate Similarity | 0.7085 | NPC475070 |
Intermediate Similarity | 0.7074 | NPC251936 |
Intermediate Similarity | 0.7066 | NPC39092 |
Intermediate Similarity | 0.7046 | NPC476451 |
Intermediate Similarity | 0.7021 | NPC132631 |
Intermediate Similarity | 0.7021 | NPC103687 |
Remote Similarity | 0.6996 | NPC471506 |
Remote Similarity | 0.6996 | NPC295452 |
Remote Similarity | 0.6996 | NPC171393 |
Remote Similarity | 0.6995 | NPC48938 |
Remote Similarity | 0.697 | NPC304926 |
Remote Similarity | 0.697 | NPC476041 |
Remote Similarity | 0.6952 | NPC317054 |
Remote Similarity | 0.6944 | NPC254762 |
Remote Similarity | 0.6913 | NPC473757 |
Remote Similarity | 0.6878 | NPC2497 |
Remote Similarity | 0.6872 | NPC30540 |
Remote Similarity | 0.6872 | NPC41679 |
Remote Similarity | 0.6856 | NPC5145 |
Remote Similarity | 0.6853 | NPC472027 |
Remote Similarity | 0.6852 | NPC15102 |
Remote Similarity | 0.6849 | NPC476492 |
Remote Similarity | 0.6826 | NPC54981 |
Remote Similarity | 0.6818 | NPC324149 |
Remote Similarity | 0.6816 | NPC81175 |
Remote Similarity | 0.6804 | NPC95783 |
Remote Similarity | 0.6794 | NPC98187 |
Remote Similarity | 0.6792 | NPC471579 |
Remote Similarity | 0.6792 | NPC69843 |
Remote Similarity | 0.6789 | NPC473312 |
Remote Similarity | 0.6778 | NPC107160 |
Remote Similarity | 0.6778 | NPC476491 |
Remote Similarity | 0.6776 | NPC477861 |
Remote Similarity | 0.6769 | NPC477111 |
Remote Similarity | 0.6757 | NPC195314 |
Remote Similarity | 0.675 | NPC156003 |
Remote Similarity | 0.6749 | NPC158055 |
Remote Similarity | 0.6747 | NPC471891 |
Remote Similarity | 0.6728 | NPC284678 |
Remote Similarity | 0.6711 | NPC476167 |
Remote Similarity | 0.671 | NPC475422 |
Remote Similarity | 0.6696 | NPC87755 |
Remote Similarity | 0.6696 | NPC71238 |
Remote Similarity | 0.6695 | NPC213530 |
Remote Similarity | 0.6695 | NPC313884 |
Remote Similarity | 0.6695 | NPC250178 |
Remote Similarity | 0.6695 | NPC98371 |
Remote Similarity | 0.6695 | NPC193267 |
Remote Similarity | 0.6681 | NPC477113 |
Remote Similarity | 0.6667 | NPC192315 |
Remote Similarity | 0.6651 | NPC470203 |
Remote Similarity | 0.6651 | NPC164664 |
Remote Similarity | 0.6651 | NPC472294 |
Remote Similarity | 0.665 | NPC476219 |
Remote Similarity | 0.6641 | NPC74619 |
Remote Similarity | 0.6638 | NPC470500 |
Remote Similarity | 0.6638 | NPC470505 |
Remote Similarity | 0.6636 | NPC477891 |
Remote Similarity | 0.6626 | NPC21461 |
Remote Similarity | 0.662 | NPC232340 |
Remote Similarity | 0.6612 | NPC314954 |
Remote Similarity | 0.6606 | NPC19679 |
Remote Similarity | 0.6605 | NPC150048 |
Remote Similarity | 0.6605 | NPC203754 |
Remote Similarity | 0.6604 | NPC317430 |
Remote Similarity | 0.6603 | NPC470204 |
Remote Similarity | 0.6603 | NPC131718 |
Remote Similarity | 0.6598 | NPC909 |
Remote Similarity | 0.6598 | NPC475338 |
Remote Similarity | 0.6589 | NPC313791 |
Remote Similarity | 0.6589 | NPC208060 |
Remote Similarity | 0.6587 | NPC129721 |
Remote Similarity | 0.6585 | NPC295228 |
Remote Similarity | 0.6584 | NPC477175 |
Remote Similarity | 0.6584 | NPC470730 |
Remote Similarity | 0.6571 | NPC180504 |
Remote Similarity | 0.657 | NPC120070 |
Remote Similarity | 0.657 | NPC475258 |
Remote Similarity | 0.6569 | NPC216221 |
Remote Similarity | 0.6568 | NPC477110 |
Remote Similarity | 0.6567 | NPC123976 |
Remote Similarity | 0.6567 | NPC167860 |
Remote Similarity | 0.656 | NPC314394 |
Remote Similarity | 0.6557 | NPC475859 |
Remote Similarity | 0.6557 | NPC49217 |
Remote Similarity | 0.6557 | NPC475969 |
Remote Similarity | 0.6552 | NPC314957 |
Remote Similarity | 0.655 | NPC57398 |
Remote Similarity | 0.6549 | NPC229332 |
Remote Similarity | 0.6542 | NPC162748 |
Remote Similarity | 0.6542 | NPC158129 |
Remote Similarity | 0.654 | NPC469727 |
Remote Similarity | 0.6538 | NPC242923 |
Remote Similarity | 0.6537 | NPC63109 |
Remote Similarity | 0.6533 | NPC133366 |
Remote Similarity | 0.6531 | NPC165743 |
Remote Similarity | 0.6527 | NPC77022 |
Remote Similarity | 0.6526 | NPC201700 |
Remote Similarity | 0.6526 | NPC63751 |
Remote Similarity | 0.6524 | NPC476116 |
Remote Similarity | 0.6522 | NPC471564 |
Remote Similarity | 0.652 | NPC212213 |
Remote Similarity | 0.6516 | NPC116622 |
Remote Similarity | 0.6516 | NPC62749 |
Remote Similarity | 0.6512 | NPC471294 |
Remote Similarity | 0.6504 | NPC242209 |
Remote Similarity | 0.6504 | NPC472193 |
Remote Similarity | 0.6498 | NPC59269 |
Remote Similarity | 0.6498 | NPC151939 |
Remote Similarity | 0.6496 | NPC472031 |
Remote Similarity | 0.6496 | NPC472067 |
Remote Similarity | 0.6496 | NPC472066 |
Remote Similarity | 0.6493 | NPC225018 |
Remote Similarity | 0.649 | NPC160666 |
Remote Similarity | 0.6489 | NPC329541 |
Remote Similarity | 0.6489 | NPC474177 |
Remote Similarity | 0.6483 | NPC475602 |
Remote Similarity | 0.6482 | NPC472068 |
Remote Similarity | 0.6479 | NPC160105 |
Remote Similarity | 0.6478 | NPC328596 |
Remote Similarity | 0.6478 | NPC211813 |
Remote Similarity | 0.6478 | NPC328318 |
Remote Similarity | 0.6476 | NPC300238 |
Remote Similarity | 0.6476 | NPC232130 |
Remote Similarity | 0.6468 | NPC215795 |
Remote Similarity | 0.6468 | NPC208284 |
Remote Similarity | 0.6468 | NPC176199 |
Remote Similarity | 0.6465 | NPC201634 |
Remote Similarity | 0.6465 | NPC105758 |
Remote Similarity | 0.6465 | NPC476688 |
Remote Similarity | 0.6465 | NPC476686 |
Remote Similarity | 0.6463 | NPC23420 |
Remote Similarity | 0.6463 | NPC303820 |
Remote Similarity | 0.6463 | NPC176538 |
Remote Similarity | 0.6463 | NPC106771 |
Remote Similarity | 0.6463 | NPC205254 |
Remote Similarity | 0.6462 | NPC102423 |
Remote Similarity | 0.6457 | NPC173028 |
Remote Similarity | 0.6457 | NPC65215 |
Remote Similarity | 0.6456 | NPC282531 |
Remote Similarity | 0.6456 | NPC288445 |
Remote Similarity | 0.6452 | NPC280852 |
Remote Similarity | 0.645 | NPC103388 |
Remote Similarity | 0.645 | NPC200836 |
Remote Similarity | 0.6449 | NPC278874 |
Remote Similarity | 0.6447 | NPC474916 |
Remote Similarity | 0.6445 | NPC255229 |
Remote Similarity | 0.6445 | NPC476493 |
Remote Similarity | 0.6445 | NPC81229 |
Remote Similarity | 0.6445 | NPC122141 |
Remote Similarity | 0.6444 | NPC149014 |
Remote Similarity | 0.6444 | NPC99666 |
Remote Similarity | 0.6442 | NPC469765 |
Remote Similarity | 0.6442 | NPC469760 |
Remote Similarity | 0.6442 | NPC73952 |
Remote Similarity | 0.6442 | NPC259644 |
Remote Similarity | 0.6442 | NPC469763 |
Remote Similarity | 0.6442 | NPC469786 |
Remote Similarity | 0.6442 | NPC25008 |
Remote Similarity | 0.6441 | NPC171171 |
Remote Similarity | 0.6441 | NPC193370 |
Remote Similarity | 0.6438 | NPC300688 |
Remote Similarity | 0.6435 | NPC314603 |
Remote Similarity | 0.6435 | NPC52909 |
Remote Similarity | 0.6435 | NPC475935 |
Remote Similarity | 0.6435 | NPC472123 |
Remote Similarity | 0.6435 | NPC259545 |
Remote Similarity | 0.6435 | NPC94211 |
Remote Similarity | 0.6434 | NPC323244 |
Remote Similarity | 0.6432 | NPC473317 |
Remote Similarity | 0.6429 | NPC62995 |
Remote Similarity | 0.6426 | NPC126066 |
Remote Similarity | 0.6419 | NPC194411 |
Remote Similarity | 0.6413 | NPC317030 |
Remote Similarity | 0.6413 | NPC204565 |
Remote Similarity | 0.6411 | NPC80597 |
Remote Similarity | 0.6411 | NPC70922 |
Remote Similarity | 0.6411 | NPC211572 |
Remote Similarity | 0.6411 | NPC476297 |
Remote Similarity | 0.6411 | NPC212376 |
Remote Similarity | 0.6411 | NPC75540 |
Remote Similarity | 0.6409 | NPC144114 |
Remote Similarity | 0.6408 | NPC253580 |
Remote Similarity | 0.6402 | NPC49954 |
Remote Similarity | 0.6402 | NPC173344 |
Remote Similarity | 0.6402 | NPC474561 |
Remote Similarity | 0.6398 | NPC124636 |
Remote Similarity | 0.6398 | NPC230869 |
Remote Similarity | 0.6397 | NPC469554 |
TTD   | DNCL002588 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 16718576 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 460.27 |
ALogP   | 0.925 |
MLogP   | 3.22 |
XLogP   | 3.03 |
HDA   | 9 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 94.7 |
RO5 Violation   | 0 |