Drug ID:   | NPD5911 |
Drug Name:   | |
Molecular Formula:   | C24H27F3N8O3 |
Canonical SMILES:   | OCCn1nc(c2c1c1nc(ncc1CC2)Nc1cc(ccc1OC(F)(F)F)N1CCN(CC1)C)C(=N)O |
Standard InCHI:   | InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) |
Standard InCHIKey:   | QHLVBNKYJGBCQJ-UHFFFAOYSA-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 | 0.75 | NPC30540 |
Intermediate Similarity | 0.7328 | NPC160666 |
Intermediate Similarity | 0.7317 | NPC314954 |
Intermediate Similarity | 0.7306 | NPC132631 |
Intermediate Similarity | 0.7306 | NPC103687 |
Intermediate Similarity | 0.7298 | NPC469554 |
Intermediate Similarity | 0.7294 | NPC472068 |
Intermediate Similarity | 0.7237 | NPC472067 |
Intermediate Similarity | 0.7237 | NPC472031 |
Intermediate Similarity | 0.7237 | NPC472066 |
Intermediate Similarity | 0.7202 | NPC213530 |
Intermediate Similarity | 0.7202 | NPC193267 |
Intermediate Similarity | 0.7167 | NPC471603 |
Intermediate Similarity | 0.716 | NPC101543 |
Intermediate Similarity | 0.7155 | NPC5145 |
Intermediate Similarity | 0.7154 | NPC130570 |
Intermediate Similarity | 0.7131 | NPC180504 |
Intermediate Similarity | 0.7125 | NPC242923 |
Intermediate Similarity | 0.7119 | NPC476138 |
Intermediate Similarity | 0.7119 | NPC245816 |
Intermediate Similarity | 0.7095 | NPC26679 |
Intermediate Similarity | 0.7078 | NPC8022 |
Intermediate Similarity | 0.7078 | NPC477110 |
Intermediate Similarity | 0.7078 | NPC470799 |
Intermediate Similarity | 0.7077 | NPC56271 |
Intermediate Similarity | 0.7075 | NPC295228 |
Intermediate Similarity | 0.7071 | NPC477111 |
Intermediate Similarity | 0.707 | NPC171393 |
Intermediate Similarity | 0.707 | NPC295452 |
Intermediate Similarity | 0.7064 | NPC176538 |
Intermediate Similarity | 0.7064 | NPC19872 |
Intermediate Similarity | 0.7043 | NPC316756 |
Intermediate Similarity | 0.7017 | NPC475070 |
Intermediate Similarity | 0.7012 | NPC167860 |
Intermediate Similarity | 0.7012 | NPC123976 |
Intermediate Similarity | 0.7004 | NPC39092 |
Remote Similarity | 0.6992 | NPC250178 |
Remote Similarity | 0.6975 | NPC475774 |
Remote Similarity | 0.6971 | NPC185782 |
Remote Similarity | 0.6936 | NPC267928 |
Remote Similarity | 0.6929 | NPC476465 |
Remote Similarity | 0.6917 | NPC477113 |
Remote Similarity | 0.6911 | NPC476041 |
Remote Similarity | 0.6911 | NPC304926 |
Remote Similarity | 0.6904 | NPC223427 |
Remote Similarity | 0.6897 | NPC471891 |
Remote Similarity | 0.6895 | NPC132642 |
Remote Similarity | 0.6875 | NPC165349 |
Remote Similarity | 0.6875 | NPC264166 |
Remote Similarity | 0.6875 | NPC47059 |
Remote Similarity | 0.6875 | NPC329708 |
Remote Similarity | 0.6875 | NPC274291 |
Remote Similarity | 0.6875 | NPC118832 |
Remote Similarity | 0.6857 | NPC476287 |
Remote Similarity | 0.6855 | NPC308906 |
Remote Similarity | 0.6853 | NPC472289 |
Remote Similarity | 0.6844 | NPC208284 |
Remote Similarity | 0.6822 | NPC251090 |
Remote Similarity | 0.682 | NPC232727 |
Remote Similarity | 0.6812 | NPC219963 |
Remote Similarity | 0.6812 | NPC161887 |
Remote Similarity | 0.6807 | NPC476167 |
Remote Similarity | 0.6805 | NPC470500 |
Remote Similarity | 0.68 | NPC310118 |
Remote Similarity | 0.6798 | NPC110151 |
Remote Similarity | 0.6798 | NPC6215 |
Remote Similarity | 0.679 | NPC82548 |
Remote Similarity | 0.679 | NPC287208 |
Remote Similarity | 0.6789 | NPC469592 |
Remote Similarity | 0.6789 | NPC471080 |
Remote Similarity | 0.6784 | NPC476451 |
Remote Similarity | 0.6782 | NPC477795 |
Remote Similarity | 0.6782 | NPC477805 |
Remote Similarity | 0.6782 | NPC477796 |
Remote Similarity | 0.6782 | NPC477806 |
Remote Similarity | 0.6778 | NPC315957 |
Remote Similarity | 0.6777 | NPC472111 |
Remote Similarity | 0.6765 | NPC192315 |
Remote Similarity | 0.6737 | NPC307963 |
Remote Similarity | 0.6736 | NPC285558 |
Remote Similarity | 0.6729 | NPC74619 |
Remote Similarity | 0.6719 | NPC21461 |
Remote Similarity | 0.6717 | NPC26543 |
Remote Similarity | 0.6705 | NPC24802 |
Remote Similarity | 0.6705 | NPC81175 |
Remote Similarity | 0.6694 | NPC469589 |
Remote Similarity | 0.6681 | NPC194967 |
Remote Similarity | 0.668 | NPC94157 |
Remote Similarity | 0.668 | NPC469594 |
Remote Similarity | 0.6667 | NPC60621 |
Remote Similarity | 0.6667 | NPC226202 |
Remote Similarity | 0.6667 | NPC477861 |
Remote Similarity | 0.6667 | NPC187145 |
Remote Similarity | 0.6667 | NPC266551 |
Remote Similarity | 0.6654 | NPC53534 |
Remote Similarity | 0.6653 | NPC266931 |
Remote Similarity | 0.6653 | NPC292958 |
Remote Similarity | 0.6653 | NPC92111 |
Remote Similarity | 0.664 | NPC280272 |
Remote Similarity | 0.6639 | NPC249040 |
Remote Similarity | 0.6639 | NPC121772 |
Remote Similarity | 0.663 | NPC152620 |
Remote Similarity | 0.6626 | NPC174672 |
Remote Similarity | 0.6624 | NPC324149 |
Remote Similarity | 0.661 | NPC76748 |
Remote Similarity | 0.6603 | NPC471614 |
Remote Similarity | 0.6602 | NPC141053 |
Remote Similarity | 0.6602 | NPC473185 |
Remote Similarity | 0.6602 | NPC107160 |
Remote Similarity | 0.6599 | NPC113369 |
Remote Similarity | 0.6598 | NPC128823 |
Remote Similarity | 0.6598 | NPC18487 |
Remote Similarity | 0.6585 | NPC475910 |
Remote Similarity | 0.6584 | NPC470678 |
Remote Similarity | 0.6575 | NPC216612 |
Remote Similarity | 0.657 | NPC329793 |
Remote Similarity | 0.6568 | NPC296527 |
Remote Similarity | 0.6565 | NPC41679 |
Remote Similarity | 0.6559 | NPC174758 |
Remote Similarity | 0.6553 | NPC473312 |
Remote Similarity | 0.655 | NPC115595 |
Remote Similarity | 0.6544 | NPC150447 |
Remote Similarity | 0.6538 | NPC284678 |
Remote Similarity | 0.6529 | NPC287437 |
Remote Similarity | 0.6527 | NPC84853 |
Remote Similarity | 0.6523 | NPC125597 |
Remote Similarity | 0.652 | NPC478074 |
Remote Similarity | 0.652 | NPC162530 |
Remote Similarity | 0.6516 | NPC211813 |
Remote Similarity | 0.6511 | NPC20249 |
Remote Similarity | 0.6508 | NPC469727 |
Remote Similarity | 0.6504 | NPC472434 |
Remote Similarity | 0.65 | NPC280638 |
Remote Similarity | 0.6498 | NPC110741 |
Remote Similarity | 0.6496 | NPC48938 |
Remote Similarity | 0.649 | NPC103388 |
Remote Similarity | 0.6489 | NPC477549 |
Remote Similarity | 0.6485 | NPC99666 |
Remote Similarity | 0.6482 | NPC173080 |
Remote Similarity | 0.648 | NPC202605 |
Remote Similarity | 0.648 | NPC112206 |
Remote Similarity | 0.6473 | NPC472193 |
Remote Similarity | 0.6473 | NPC157931 |
Remote Similarity | 0.6471 | NPC471593 |
Remote Similarity | 0.6471 | NPC473317 |
Remote Similarity | 0.6469 | NPC477633 |
Remote Similarity | 0.6466 | NPC11464 |
Remote Similarity | 0.6466 | NPC142385 |
Remote Similarity | 0.6462 | NPC477112 |
Remote Similarity | 0.6462 | NPC260434 |
Remote Similarity | 0.6461 | NPC476578 |
Remote Similarity | 0.6461 | NPC187558 |
Remote Similarity | 0.6461 | NPC4071 |
Remote Similarity | 0.6461 | NPC476582 |
Remote Similarity | 0.6457 | NPC17565 |
Remote Similarity | 0.6454 | NPC282247 |
Remote Similarity | 0.6447 | NPC63109 |
Remote Similarity | 0.6442 | NPC208522 |
Remote Similarity | 0.6437 | NPC470164 |
Remote Similarity | 0.6437 | NPC323345 |
Remote Similarity | 0.6435 | NPC121658 |
Remote Similarity | 0.6435 | NPC14651 |
Remote Similarity | 0.6431 | NPC472099 |
Remote Similarity | 0.6426 | NPC476116 |
Remote Similarity | 0.6423 | NPC478006 |
Remote Similarity | 0.642 | NPC65277 |
Remote Similarity | 0.642 | NPC239954 |
Remote Similarity | 0.6414 | NPC316981 |
Remote Similarity | 0.6414 | NPC171171 |
Remote Similarity | 0.6411 | NPC313189 |
Remote Similarity | 0.6409 | NPC257851 |
Remote Similarity | 0.6409 | NPC323244 |
Remote Similarity | 0.6403 | NPC62995 |
Remote Similarity | 0.6403 | NPC251936 |
Remote Similarity | 0.6403 | NPC476161 |
Remote Similarity | 0.6403 | NPC274982 |
Remote Similarity | 0.6403 | NPC315467 |
Remote Similarity | 0.6403 | NPC170114 |
Remote Similarity | 0.6402 | NPC473183 |
Remote Similarity | 0.6397 | NPC476581 |
Remote Similarity | 0.6397 | NPC36229 |
Remote Similarity | 0.6397 | NPC314882 |
Remote Similarity | 0.6397 | NPC16452 |
Remote Similarity | 0.6392 | NPC473179 |
Remote Similarity | 0.6391 | NPC99891 |
Remote Similarity | 0.6391 | NPC148889 |
Remote Similarity | 0.6391 | NPC476518 |
Remote Similarity | 0.639 | NPC198673 |
Remote Similarity | 0.6387 | NPC258048 |
Remote Similarity | 0.6387 | NPC254762 |
Remote Similarity | 0.6385 | NPC253580 |
Remote Similarity | 0.6383 | NPC144114 |
Remote Similarity | 0.6383 | NPC477891 |
Remote Similarity | 0.6383 | NPC118776 |
Remote Similarity | 0.6381 | NPC470501 |
Remote Similarity | 0.638 | NPC478009 |
Remote Similarity | 0.638 | NPC478010 |
Remote Similarity | 0.6379 | NPC77555 |
Remote Similarity | 0.6379 | NPC208751 |
Remote Similarity | 0.6374 | NPC49547 |
TTD   | DNCL002174 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 49792852 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 532.22 |
ALogP   | 1.4585 |
MLogP   | 2.56 |
XLogP   | 2.047 |
HDA   | 10 |
HBD   | 4 |
Rotatable Bonds   | 14 |
TPSA   | 135.65 |
RO5 Violation   | 0 |