Drug ID:   | NPD1621 |
Drug Name:   | YM-934 |
Molecular Formula:   | C15H15N3O4 |
Canonical SMILES:   | O=N(=O)c1ccc2c(c1)N(CC(O2)(C)C)c1ccccn1=O |
Standard InCHI:   | InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3 |
Standard InCHIKey:   | GOTJEXSHEQBBSV-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.715 | NPC476518 |
Intermediate Similarity | 0.7113 | NPC121658 |
Intermediate Similarity | 0.7113 | NPC14651 |
Intermediate Similarity | 0.71 | NPC20249 |
Intermediate Similarity | 0.7035 | NPC266551 |
Remote Similarity | 0.6866 | NPC161887 |
Remote Similarity | 0.6866 | NPC219963 |
Remote Similarity | 0.6842 | NPC267928 |
Remote Similarity | 0.6822 | NPC323345 |
Remote Similarity | 0.6822 | NPC470164 |
Remote Similarity | 0.6818 | NPC111624 |
Remote Similarity | 0.68 | NPC103687 |
Remote Similarity | 0.68 | NPC132631 |
Remote Similarity | 0.6723 | NPC56271 |
Remote Similarity | 0.6718 | NPC177404 |
Remote Similarity | 0.6699 | NPC226202 |
Remote Similarity | 0.6699 | NPC74382 |
Remote Similarity | 0.6699 | NPC206251 |
Remote Similarity | 0.6698 | NPC47059 |
Remote Similarity | 0.6698 | NPC165349 |
Remote Similarity | 0.6698 | NPC118832 |
Remote Similarity | 0.6698 | NPC329708 |
Remote Similarity | 0.6698 | NPC264166 |
Remote Similarity | 0.6698 | NPC274291 |
Remote Similarity | 0.6652 | NPC30540 |
Remote Similarity | 0.6618 | NPC118776 |
Remote Similarity | 0.6618 | NPC470474 |
Remote Similarity | 0.6587 | NPC472289 |
Remote Similarity | 0.6548 | NPC48192 |
Remote Similarity | 0.6542 | NPC287437 |
Remote Similarity | 0.6532 | NPC162530 |
Remote Similarity | 0.6518 | NPC473513 |
Remote Similarity | 0.6515 | NPC118511 |
Remote Similarity | 0.65 | NPC1527 |
Remote Similarity | 0.6497 | NPC25899 |
Remote Similarity | 0.6482 | NPC471178 |
Remote Similarity | 0.6473 | NPC284559 |
Remote Similarity | 0.6471 | NPC290689 |
Remote Similarity | 0.6465 | NPC476578 |
Remote Similarity | 0.6465 | NPC124542 |
Remote Similarity | 0.6465 | NPC59779 |
Remote Similarity | 0.6465 | NPC476582 |
Remote Similarity | 0.6465 | NPC4071 |
Remote Similarity | 0.6465 | NPC471177 |
Remote Similarity | 0.6457 | NPC476287 |
Remote Similarity | 0.6455 | NPC477111 |
Remote Similarity | 0.6455 | NPC287208 |
Remote Similarity | 0.6435 | NPC19872 |
Remote Similarity | 0.6429 | NPC224327 |
Remote Similarity | 0.6429 | NPC110741 |
Remote Similarity | 0.6429 | NPC315257 |
Remote Similarity | 0.6422 | NPC475774 |
Remote Similarity | 0.6422 | NPC245816 |
Remote Similarity | 0.6422 | NPC476138 |
Remote Similarity | 0.6416 | NPC173080 |
Remote Similarity | 0.6415 | NPC195268 |
Remote Similarity | 0.6415 | NPC133140 |
Remote Similarity | 0.6414 | NPC285635 |
Remote Similarity | 0.6414 | NPC471614 |
Remote Similarity | 0.6402 | NPC316756 |
Remote Similarity | 0.6398 | NPC134079 |
Remote Similarity | 0.6393 | NPC476581 |
Remote Similarity | 0.6393 | NPC36229 |
Remote Similarity | 0.6393 | NPC16452 |
Remote Similarity | 0.6376 | NPC216612 |
Remote Similarity | 0.6368 | NPC92111 |
Remote Similarity | 0.6364 | NPC477113 |
Remote Similarity | 0.6356 | NPC470017 |
Remote Similarity | 0.6351 | NPC230805 |
Remote Similarity | 0.6351 | NPC296527 |
Remote Similarity | 0.6329 | NPC168486 |
Remote Similarity | 0.6329 | NPC470022 |
Remote Similarity | 0.6329 | NPC222592 |
Remote Similarity | 0.6321 | NPC220523 |
Remote Similarity | 0.6321 | NPC76748 |
Remote Similarity | 0.6316 | NPC17565 |
Remote Similarity | 0.6308 | NPC307963 |
Remote Similarity | 0.6306 | NPC476465 |
Remote Similarity | 0.6306 | NPC82548 |
Remote Similarity | 0.6305 | NPC314940 |
Remote Similarity | 0.6305 | NPC164664 |
Remote Similarity | 0.6305 | NPC473764 |
Remote Similarity | 0.6295 | NPC242923 |
Remote Similarity | 0.6292 | NPC72905 |
Remote Similarity | 0.6284 | NPC315957 |
Remote Similarity | 0.6284 | NPC176538 |
Remote Similarity | 0.628 | NPC472168 |
Remote Similarity | 0.6278 | NPC185782 |
Remote Similarity | 0.6277 | NPC130570 |
Remote Similarity | 0.6277 | NPC65277 |
Remote Similarity | 0.6275 | NPC258773 |
Remote Similarity | 0.6272 | NPC197141 |
Remote Similarity | 0.6261 | NPC313189 |
Remote Similarity | 0.6256 | NPC274982 |
Remote Similarity | 0.6256 | NPC31930 |
Remote Similarity | 0.6255 | NPC160666 |
Remote Similarity | 0.6245 | NPC24802 |
Remote Similarity | 0.6245 | NPC137353 |
Remote Similarity | 0.6244 | NPC26872 |
Remote Similarity | 0.6237 | NPC174421 |
Remote Similarity | 0.6233 | NPC289786 |
Remote Similarity | 0.6233 | NPC84853 |
Remote Similarity | 0.6231 | NPC26850 |
Remote Similarity | 0.6226 | NPC66083 |
Remote Similarity | 0.622 | NPC144114 |
Remote Similarity | 0.621 | NPC477019 |
Remote Similarity | 0.6203 | NPC141053 |
Remote Similarity | 0.6198 | NPC142385 |
Remote Similarity | 0.6195 | NPC112206 |
Remote Similarity | 0.6195 | NPC252590 |
Remote Similarity | 0.6195 | NPC26679 |
Remote Similarity | 0.6195 | NPC296482 |
Remote Similarity | 0.6195 | NPC202605 |
Remote Similarity | 0.6195 | NPC202768 |
Remote Similarity | 0.6195 | NPC53069 |
Remote Similarity | 0.6188 | NPC135549 |
Remote Similarity | 0.6184 | NPC477110 |
Remote Similarity | 0.6184 | NPC288943 |
Remote Similarity | 0.6182 | NPC470586 |
Remote Similarity | 0.6176 | NPC278874 |
Remote Similarity | 0.6175 | NPC251090 |
Remote Similarity | 0.617 | NPC314954 |
Remote Similarity | 0.6146 | NPC318935 |
Remote Similarity | 0.6143 | NPC472111 |
Remote Similarity | 0.6138 | NPC472066 |
Remote Similarity | 0.6138 | NPC472067 |
Remote Similarity | 0.6138 | NPC472031 |
Remote Similarity | 0.6136 | NPC329793 |
Remote Similarity | 0.6136 | NPC234197 |
Remote Similarity | 0.6135 | NPC95898 |
Remote Similarity | 0.6133 | NPC174672 |
Remote Similarity | 0.6132 | NPC42591 |
Remote Similarity | 0.6123 | NPC96405 |
Remote Similarity | 0.6123 | NPC471603 |
Remote Similarity | 0.6123 | NPC171409 |
Remote Similarity | 0.6122 | NPC472068 |
Remote Similarity | 0.6117 | NPC476686 |
Remote Similarity | 0.6117 | NPC476688 |
Remote Similarity | 0.6117 | NPC105758 |
Remote Similarity | 0.6116 | NPC193238 |
Remote Similarity | 0.6114 | NPC8022 |
Remote Similarity | 0.6114 | NPC288349 |
Remote Similarity | 0.6114 | NPC470799 |
Remote Similarity | 0.6108 | NPC97367 |
Remote Similarity | 0.6104 | NPC308906 |
Remote Similarity | 0.6102 | NPC315822 |
Remote Similarity | 0.6092 | NPC101543 |
Remote Similarity | 0.6092 | NPC469554 |
Remote Similarity | 0.6091 | NPC187558 |
Remote Similarity | 0.6087 | NPC208060 |
Remote Similarity | 0.6081 | NPC470678 |
Remote Similarity | 0.6079 | NPC208284 |
Remote Similarity | 0.6067 | NPC180504 |
Remote Similarity | 0.6066 | NPC477795 |
Remote Similarity | 0.6066 | NPC477891 |
Remote Similarity | 0.6066 | NPC477796 |
Remote Similarity | 0.6066 | NPC477805 |
Remote Similarity | 0.6066 | NPC477806 |
Remote Similarity | 0.6063 | NPC121772 |
Remote Similarity | 0.6062 | NPC174758 |
Remote Similarity | 0.6062 | NPC476462 |
Remote Similarity | 0.6059 | NPC257851 |
Remote Similarity | 0.6059 | NPC224632 |
Remote Similarity | 0.6036 | NPC232727 |
Remote Similarity | 0.6035 | NPC123976 |
Remote Similarity | 0.6035 | NPC167860 |
Remote Similarity | 0.6029 | NPC263439 |
Remote Similarity | 0.6027 | NPC285558 |
Remote Similarity | 0.6027 | NPC13880 |
Remote Similarity | 0.6027 | NPC473053 |
Remote Similarity | 0.6021 | NPC328029 |
Remote Similarity | 0.6019 | NPC44161 |
Remote Similarity | 0.6018 | NPC308392 |
Remote Similarity | 0.6009 | NPC329541 |
Remote Similarity | 0.6009 | NPC198673 |
Remote Similarity | 0.6 | NPC283152 |
Remote Similarity | 0.6 | NPC260601 |
Remote Similarity | 0.6 | NPC322482 |
Remote Similarity | 0.6 | NPC151489 |
Remote Similarity | 0.5992 | NPC161801 |
Remote Similarity | 0.5992 | NPC187145 |
Remote Similarity | 0.5991 | NPC469589 |
Remote Similarity | 0.5991 | NPC473822 |
Remote Similarity | 0.5983 | NPC201508 |
Remote Similarity | 0.5983 | NPC472098 |
Remote Similarity | 0.5981 | NPC312872 |
Remote Similarity | 0.5976 | NPC472434 |
Remote Similarity | 0.5966 | NPC213530 |
Remote Similarity | 0.5966 | NPC193267 |
Remote Similarity | 0.5966 | NPC292958 |
Remote Similarity | 0.5962 | NPC176127 |
Remote Similarity | 0.5957 | NPC266931 |
Remote Similarity | 0.5952 | NPC224764 |
Remote Similarity | 0.5952 | NPC203754 |
Remote Similarity | 0.5952 | NPC150048 |
Remote Similarity | 0.5951 | NPC473057 |
Remote Similarity | 0.5949 | NPC470018 |
Remote Similarity | 0.5947 | NPC18348 |
Remote Similarity | 0.5934 | NPC255800 |
Remote Similarity | 0.5934 | NPC96584 |
TTD   | DIB004864 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 301.11 |
ALogP   | 1.1016 |
MLogP   | 2.34 |
XLogP   | 3.07 |
HDA   | 1 |
HBD   | 0 |
Rotatable Bonds   | 5 |
TPSA   | 81.07 |
RO5 Violation   | 0 |