Drug ID:   | NPD6307 |
Drug Name:   | |
Molecular Formula:   | C25H30N6O3 |
Canonical SMILES:   | CN=C(c1cccc(c1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C)O |
Standard InCHI:   | InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1 |
Standard InCHIKey:   | JUSFANSTBFGBAF-IRXDYDNUSA-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 | 0.7526 | NPC208060 |
Intermediate Similarity | 0.75 | NPC2497 |
Intermediate Similarity | 0.7474 | NPC105758 |
Intermediate Similarity | 0.7474 | NPC476688 |
Intermediate Similarity | 0.7474 | NPC477891 |
Intermediate Similarity | 0.7474 | NPC476686 |
Intermediate Similarity | 0.746 | NPC278874 |
Intermediate Similarity | 0.7424 | NPC472289 |
Intermediate Similarity | 0.7385 | NPC144114 |
Intermediate Similarity | 0.7268 | NPC203754 |
Intermediate Similarity | 0.7268 | NPC150048 |
Intermediate Similarity | 0.7249 | NPC224632 |
Intermediate Similarity | 0.7157 | NPC472105 |
Intermediate Similarity | 0.7157 | NPC187827 |
Intermediate Similarity | 0.715 | NPC164664 |
Intermediate Similarity | 0.7143 | NPC84508 |
Intermediate Similarity | 0.7143 | NPC211997 |
Intermediate Similarity | 0.7113 | NPC158129 |
Intermediate Similarity | 0.7104 | NPC132631 |
Intermediate Similarity | 0.7104 | NPC103687 |
Intermediate Similarity | 0.7092 | NPC134586 |
Intermediate Similarity | 0.7091 | NPC130570 |
Intermediate Similarity | 0.7054 | NPC21461 |
Intermediate Similarity | 0.703 | NPC254762 |
Intermediate Similarity | 0.702 | NPC133261 |
Intermediate Similarity | 0.7016 | NPC81229 |
Intermediate Similarity | 0.7016 | NPC255229 |
Intermediate Similarity | 0.7005 | NPC472122 |
Intermediate Similarity | 0.7005 | NPC24594 |
Remote Similarity | 0.6996 | NPC107160 |
Remote Similarity | 0.6995 | NPC230805 |
Remote Similarity | 0.6944 | NPC471603 |
Remote Similarity | 0.6909 | NPC250178 |
Remote Similarity | 0.6904 | NPC472123 |
Remote Similarity | 0.6903 | NPC160666 |
Remote Similarity | 0.6901 | NPC317373 |
Remote Similarity | 0.6884 | NPC326575 |
Remote Similarity | 0.6878 | NPC469501 |
Remote Similarity | 0.6878 | NPC469470 |
Remote Similarity | 0.6858 | NPC116622 |
Remote Similarity | 0.6854 | NPC327592 |
Remote Similarity | 0.684 | NPC328596 |
Remote Similarity | 0.684 | NPC328318 |
Remote Similarity | 0.6837 | NPC317430 |
Remote Similarity | 0.6832 | NPC472110 |
Remote Similarity | 0.6832 | NPC472109 |
Remote Similarity | 0.6832 | NPC472104 |
Remote Similarity | 0.6832 | NPC139291 |
Remote Similarity | 0.6832 | NPC472108 |
Remote Similarity | 0.6825 | NPC249040 |
Remote Similarity | 0.6784 | NPC317054 |
Remote Similarity | 0.6762 | NPC208751 |
Remote Similarity | 0.6758 | NPC317752 |
Remote Similarity | 0.675 | NPC56618 |
Remote Similarity | 0.6749 | NPC143533 |
Remote Similarity | 0.6723 | NPC56271 |
Remote Similarity | 0.6716 | NPC284559 |
Remote Similarity | 0.6712 | NPC318299 |
Remote Similarity | 0.6699 | NPC473178 |
Remote Similarity | 0.6698 | NPC47059 |
Remote Similarity | 0.6698 | NPC165349 |
Remote Similarity | 0.6698 | NPC118832 |
Remote Similarity | 0.6698 | NPC264166 |
Remote Similarity | 0.6698 | NPC274291 |
Remote Similarity | 0.6698 | NPC329708 |
Remote Similarity | 0.6684 | NPC97367 |
Remote Similarity | 0.6683 | NPC232340 |
Remote Similarity | 0.6681 | NPC472067 |
Remote Similarity | 0.6681 | NPC472031 |
Remote Similarity | 0.6681 | NPC472066 |
Remote Similarity | 0.6667 | NPC289299 |
Remote Similarity | 0.6667 | NPC57994 |
Remote Similarity | 0.6667 | NPC472111 |
Remote Similarity | 0.6667 | NPC133306 |
Remote Similarity | 0.665 | NPC478077 |
Remote Similarity | 0.665 | NPC471294 |
Remote Similarity | 0.665 | NPC471178 |
Remote Similarity | 0.665 | NPC478032 |
Remote Similarity | 0.6622 | NPC183407 |
Remote Similarity | 0.6621 | NPC475422 |
Remote Similarity | 0.6617 | NPC329688 |
Remote Similarity | 0.6617 | NPC189812 |
Remote Similarity | 0.6608 | NPC98371 |
Remote Similarity | 0.6608 | NPC313884 |
Remote Similarity | 0.6606 | NPC477111 |
Remote Similarity | 0.6601 | NPC472443 |
Remote Similarity | 0.6598 | NPC141353 |
Remote Similarity | 0.6593 | NPC162748 |
Remote Similarity | 0.6585 | NPC472444 |
Remote Similarity | 0.6575 | NPC469589 |
Remote Similarity | 0.6569 | NPC15840 |
Remote Similarity | 0.6567 | NPC34508 |
Remote Similarity | 0.6552 | NPC283152 |
Remote Similarity | 0.655 | NPC470126 |
Remote Similarity | 0.655 | NPC476492 |
Remote Similarity | 0.6548 | NPC124542 |
Remote Similarity | 0.6548 | NPC59779 |
Remote Similarity | 0.6548 | NPC471177 |
Remote Similarity | 0.6547 | NPC477110 |
Remote Similarity | 0.6543 | NPC60553 |
Remote Similarity | 0.654 | NPC329541 |
Remote Similarity | 0.6538 | NPC473177 |
Remote Similarity | 0.6537 | NPC314394 |
Remote Similarity | 0.653 | NPC475910 |
Remote Similarity | 0.653 | NPC87755 |
Remote Similarity | 0.6527 | NPC472068 |
Remote Similarity | 0.6522 | NPC79062 |
Remote Similarity | 0.6522 | NPC473189 |
Remote Similarity | 0.6522 | NPC472107 |
Remote Similarity | 0.6522 | NPC253580 |
Remote Similarity | 0.6515 | NPC469541 |
Remote Similarity | 0.6514 | NPC474145 |
Remote Similarity | 0.6514 | NPC475841 |
Remote Similarity | 0.6505 | NPC19679 |
Remote Similarity | 0.6502 | NPC237740 |
Remote Similarity | 0.6498 | NPC295452 |
Remote Similarity | 0.6498 | NPC171393 |
Remote Similarity | 0.6485 | NPC259545 |
Remote Similarity | 0.6484 | NPC243850 |
Remote Similarity | 0.6473 | NPC285923 |
Remote Similarity | 0.6465 | NPC16667 |
Remote Similarity | 0.6462 | NPC207726 |
Remote Similarity | 0.6457 | NPC282247 |
Remote Similarity | 0.6457 | NPC469592 |
Remote Similarity | 0.6457 | NPC471080 |
Remote Similarity | 0.6453 | NPC158055 |
Remote Similarity | 0.6449 | NPC232130 |
Remote Similarity | 0.6444 | NPC476041 |
Remote Similarity | 0.6444 | NPC304926 |
Remote Similarity | 0.6443 | NPC153769 |
Remote Similarity | 0.6442 | NPC62510 |
Remote Similarity | 0.6441 | NPC30540 |
Remote Similarity | 0.6439 | NPC270009 |
Remote Similarity | 0.6438 | NPC477113 |
Remote Similarity | 0.6432 | NPC133366 |
Remote Similarity | 0.6429 | NPC285469 |
Remote Similarity | 0.6429 | NPC175474 |
Remote Similarity | 0.6425 | NPC48938 |
Remote Similarity | 0.6425 | NPC476116 |
Remote Similarity | 0.6419 | NPC52557 |
Remote Similarity | 0.6419 | NPC212213 |
Remote Similarity | 0.6419 | NPC265576 |
Remote Similarity | 0.6418 | NPC44161 |
Remote Similarity | 0.6411 | NPC474707 |
Remote Similarity | 0.6411 | NPC66210 |
Remote Similarity | 0.6409 | NPC166492 |
Remote Similarity | 0.6409 | NPC473362 |
Remote Similarity | 0.6406 | NPC161292 |
Remote Similarity | 0.6404 | NPC471506 |
Remote Similarity | 0.6402 | NPC245916 |
Remote Similarity | 0.6402 | NPC472116 |
Remote Similarity | 0.64 | NPC470508 |
Remote Similarity | 0.6396 | NPC126066 |
Remote Similarity | 0.6396 | NPC129721 |
Remote Similarity | 0.6394 | NPC472294 |
Remote Similarity | 0.6394 | NPC258480 |
Remote Similarity | 0.6394 | NPC472119 |
Remote Similarity | 0.639 | NPC293472 |
Remote Similarity | 0.6389 | NPC32200 |
Remote Similarity | 0.6386 | NPC126481 |
Remote Similarity | 0.6385 | NPC474177 |
Remote Similarity | 0.6382 | NPC315214 |
Remote Similarity | 0.6382 | NPC47298 |
Remote Similarity | 0.6382 | NPC177404 |
Remote Similarity | 0.6381 | NPC204565 |
Remote Similarity | 0.6381 | NPC472323 |
Remote Similarity | 0.638 | NPC314957 |
Remote Similarity | 0.6379 | NPC33949 |
Remote Similarity | 0.6379 | NPC314954 |
Remote Similarity | 0.6378 | NPC476219 |
Remote Similarity | 0.6377 | NPC233936 |
Remote Similarity | 0.6377 | NPC192270 |
Remote Similarity | 0.6376 | NPC280272 |
Remote Similarity | 0.6373 | NPC472586 |
Remote Similarity | 0.6368 | NPC242923 |
Remote Similarity | 0.6368 | NPC472097 |
Remote Similarity | 0.6368 | NPC98187 |
Remote Similarity | 0.6364 | NPC67056 |
Remote Similarity | 0.6364 | NPC15102 |
Remote Similarity | 0.636 | NPC39092 |
Remote Similarity | 0.636 | NPC132642 |
Remote Similarity | 0.6359 | NPC329793 |
Remote Similarity | 0.6351 | NPC46413 |
Remote Similarity | 0.6351 | NPC65215 |
Remote Similarity | 0.6351 | NPC173028 |
Remote Similarity | 0.635 | NPC159319 |
Remote Similarity | 0.635 | NPC469813 |
Remote Similarity | 0.635 | NPC476446 |
Remote Similarity | 0.635 | NPC78375 |
Remote Similarity | 0.635 | NPC32028 |
Remote Similarity | 0.6345 | NPC477861 |
Remote Similarity | 0.6344 | NPC469594 |
Remote Similarity | 0.6341 | NPC84347 |
Remote Similarity | 0.6341 | NPC288943 |
Remote Similarity | 0.6341 | NPC121903 |
Remote Similarity | 0.634 | NPC187951 |
Remote Similarity | 0.634 | NPC288445 |
Remote Similarity | 0.6321 | NPC95783 |
Remote Similarity | 0.632 | NPC125597 |
Remote Similarity | 0.6318 | NPC475070 |
TTD   | DNCL002158 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 25262792 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 462.24 |
ALogP   | -0.526 |
MLogP   | 3.22 |
XLogP   | 3.474 |
HDA   | 9 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 96.2 |
RO5 Violation   | 0 |