Drug ID:   | NPD7392 |
Drug Name:   | Merestinib |
Molecular Formula:   | C30H22F2N6O3 |
Canonical SMILES:   | Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C |
Standard InCHI:   | InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) |
Standard InCHIKey:   | QHADVLVFMKEIIP-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 | 0.7605 | NPC180504 |
Intermediate Similarity | 0.7241 | NPC208284 |
Intermediate Similarity | 0.7232 | NPC194967 |
Intermediate Similarity | 0.7186 | NPC82548 |
Intermediate Similarity | 0.7177 | NPC478081 |
Intermediate Similarity | 0.7137 | NPC477066 |
Intermediate Similarity | 0.713 | NPC92111 |
Intermediate Similarity | 0.7112 | NPC476465 |
Intermediate Similarity | 0.7085 | NPC76748 |
Intermediate Similarity | 0.7075 | NPC26543 |
Intermediate Similarity | 0.7067 | NPC307963 |
Intermediate Similarity | 0.7046 | NPC170114 |
Intermediate Similarity | 0.704 | NPC473540 |
Intermediate Similarity | 0.704 | NPC478082 |
Intermediate Similarity | 0.704 | NPC296527 |
Intermediate Similarity | 0.704 | NPC477067 |
Intermediate Similarity | 0.7037 | NPC157931 |
Intermediate Similarity | 0.7004 | NPC470549 |
Remote Similarity | 0.6992 | NPC196718 |
Remote Similarity | 0.6983 | NPC285558 |
Remote Similarity | 0.6936 | NPC174672 |
Remote Similarity | 0.6929 | NPC17437 |
Remote Similarity | 0.6923 | NPC102593 |
Remote Similarity | 0.692 | NPC94157 |
Remote Similarity | 0.692 | NPC473180 |
Remote Similarity | 0.6901 | NPC280799 |
Remote Similarity | 0.6895 | NPC141053 |
Remote Similarity | 0.6891 | NPC478074 |
Remote Similarity | 0.6883 | NPC176538 |
Remote Similarity | 0.6883 | NPC475253 |
Remote Similarity | 0.6877 | NPC142385 |
Remote Similarity | 0.6873 | NPC478083 |
Remote Similarity | 0.687 | NPC252251 |
Remote Similarity | 0.6864 | NPC201697 |
Remote Similarity | 0.686 | NPC477533 |
Remote Similarity | 0.6856 | NPC251090 |
Remote Similarity | 0.6856 | NPC472193 |
Remote Similarity | 0.6855 | NPC473186 |
Remote Similarity | 0.685 | NPC78609 |
Remote Similarity | 0.6842 | NPC209174 |
Remote Similarity | 0.6835 | NPC471304 |
Remote Similarity | 0.6834 | NPC478080 |
Remote Similarity | 0.6829 | NPC257851 |
Remote Similarity | 0.6822 | NPC287208 |
Remote Similarity | 0.682 | NPC266931 |
Remote Similarity | 0.6816 | NPC176127 |
Remote Similarity | 0.6815 | NPC477531 |
Remote Similarity | 0.6805 | NPC469727 |
Remote Similarity | 0.6802 | NPC477607 |
Remote Similarity | 0.68 | NPC39370 |
Remote Similarity | 0.6795 | NPC475774 |
Remote Similarity | 0.6795 | NPC162484 |
Remote Similarity | 0.6793 | NPC174758 |
Remote Similarity | 0.679 | NPC276657 |
Remote Similarity | 0.6789 | NPC227908 |
Remote Similarity | 0.6786 | NPC11408 |
Remote Similarity | 0.6786 | NPC101350 |
Remote Similarity | 0.6773 | NPC477549 |
Remote Similarity | 0.6772 | NPC72905 |
Remote Similarity | 0.6746 | NPC235685 |
Remote Similarity | 0.6734 | NPC314954 |
Remote Similarity | 0.6732 | NPC217554 |
Remote Similarity | 0.6725 | NPC99666 |
Remote Similarity | 0.6721 | NPC132642 |
Remote Similarity | 0.6721 | NPC472099 |
Remote Similarity | 0.672 | NPC101543 |
Remote Similarity | 0.672 | NPC469554 |
Remote Similarity | 0.6708 | NPC477609 |
Remote Similarity | 0.6708 | NPC48353 |
Remote Similarity | 0.6695 | NPC475070 |
Remote Similarity | 0.6695 | NPC199667 |
Remote Similarity | 0.6694 | NPC473185 |
Remote Similarity | 0.6681 | NPC211813 |
Remote Similarity | 0.6681 | NPC77555 |
Remote Similarity | 0.668 | NPC15801 |
Remote Similarity | 0.668 | NPC476287 |
Remote Similarity | 0.6667 | NPC477608 |
Remote Similarity | 0.6667 | NPC476041 |
Remote Similarity | 0.6667 | NPC329793 |
Remote Similarity | 0.6667 | NPC471762 |
Remote Similarity | 0.6667 | NPC304926 |
Remote Similarity | 0.6654 | NPC137353 |
Remote Similarity | 0.6654 | NPC284141 |
Remote Similarity | 0.6653 | NPC49547 |
Remote Similarity | 0.6653 | NPC86078 |
Remote Similarity | 0.6653 | NPC323969 |
Remote Similarity | 0.6653 | NPC473181 |
Remote Similarity | 0.6652 | NPC171171 |
Remote Similarity | 0.664 | NPC326363 |
Remote Similarity | 0.664 | NPC322482 |
Remote Similarity | 0.6639 | NPC96321 |
Remote Similarity | 0.6638 | NPC13880 |
Remote Similarity | 0.6626 | NPC274982 |
Remote Similarity | 0.6626 | NPC477532 |
Remote Similarity | 0.6625 | NPC167860 |
Remote Similarity | 0.6625 | NPC123976 |
Remote Similarity | 0.6616 | NPC53534 |
Remote Similarity | 0.6612 | NPC477610 |
Remote Similarity | 0.6608 | NPC314002 |
Remote Similarity | 0.6601 | NPC325976 |
Remote Similarity | 0.6596 | NPC121772 |
Remote Similarity | 0.6587 | NPC207686 |
Remote Similarity | 0.6583 | NPC476116 |
Remote Similarity | 0.6582 | NPC223427 |
Remote Similarity | 0.6581 | NPC72211 |
Remote Similarity | 0.6578 | NPC70092 |
Remote Similarity | 0.6578 | NPC303374 |
Remote Similarity | 0.6575 | NPC295228 |
Remote Similarity | 0.6573 | NPC130570 |
Remote Similarity | 0.6571 | NPC264285 |
Remote Similarity | 0.6571 | NPC303658 |
Remote Similarity | 0.6568 | NPC267423 |
Remote Similarity | 0.6567 | NPC70259 |
Remote Similarity | 0.6564 | NPC204717 |
Remote Similarity | 0.656 | NPC74575 |
Remote Similarity | 0.6558 | NPC314222 |
Remote Similarity | 0.6558 | NPC196449 |
Remote Similarity | 0.6556 | NPC470020 |
Remote Similarity | 0.6545 | NPC193267 |
Remote Similarity | 0.6545 | NPC46451 |
Remote Similarity | 0.6545 | NPC213530 |
Remote Similarity | 0.654 | NPC329982 |
Remote Similarity | 0.654 | NPC295898 |
Remote Similarity | 0.6538 | NPC156704 |
Remote Similarity | 0.6534 | NPC66777 |
Remote Similarity | 0.6534 | NPC311906 |
Remote Similarity | 0.6531 | NPC305984 |
Remote Similarity | 0.6527 | NPC300156 |
Remote Similarity | 0.6527 | NPC45190 |
Remote Similarity | 0.6525 | NPC19872 |
Remote Similarity | 0.6525 | NPC315957 |
Remote Similarity | 0.6525 | NPC208522 |
Remote Similarity | 0.6524 | NPC43787 |
Remote Similarity | 0.6524 | NPC131017 |
Remote Similarity | 0.6524 | NPC205934 |
Remote Similarity | 0.652 | NPC220765 |
Remote Similarity | 0.652 | NPC470018 |
Remote Similarity | 0.6513 | NPC245816 |
Remote Similarity | 0.6513 | NPC476138 |
Remote Similarity | 0.6504 | NPC23614 |
Remote Similarity | 0.6504 | NPC100079 |
Remote Similarity | 0.6502 | NPC316981 |
Remote Similarity | 0.65 | NPC193777 |
Remote Similarity | 0.6498 | NPC232727 |
Remote Similarity | 0.6494 | NPC471593 |
Remote Similarity | 0.6494 | NPC478078 |
Remote Similarity | 0.6494 | NPC470126 |
Remote Similarity | 0.6492 | NPC310118 |
Remote Similarity | 0.6488 | NPC11464 |
Remote Similarity | 0.6484 | NPC473183 |
Remote Similarity | 0.6484 | NPC6786 |
Remote Similarity | 0.6481 | NPC198673 |
Remote Similarity | 0.6478 | NPC473179 |
Remote Similarity | 0.6478 | NPC74360 |
Remote Similarity | 0.6475 | NPC149471 |
Remote Similarity | 0.6475 | NPC271215 |
Remote Similarity | 0.6471 | NPC475112 |
Remote Similarity | 0.6471 | NPC291535 |
Remote Similarity | 0.6471 | NPC475085 |
Remote Similarity | 0.6468 | NPC194740 |
Remote Similarity | 0.6468 | NPC152620 |
Remote Similarity | 0.6466 | NPC16352 |
Remote Similarity | 0.6466 | NPC216612 |
Remote Similarity | 0.6462 | NPC472434 |
Remote Similarity | 0.6462 | NPC81939 |
Remote Similarity | 0.6459 | NPC131486 |
Remote Similarity | 0.645 | NPC128751 |
Remote Similarity | 0.645 | NPC63971 |
Remote Similarity | 0.645 | NPC91868 |
Remote Similarity | 0.6449 | NPC235076 |
Remote Similarity | 0.6445 | NPC473187 |
Remote Similarity | 0.6444 | NPC200836 |
Remote Similarity | 0.6442 | NPC478006 |
Remote Similarity | 0.6441 | NPC67288 |
Remote Similarity | 0.6441 | NPC168911 |
Remote Similarity | 0.644 | NPC122436 |
Remote Similarity | 0.6437 | NPC178858 |
Remote Similarity | 0.6437 | NPC475666 |
Remote Similarity | 0.6434 | NPC26679 |
Remote Similarity | 0.6434 | NPC472098 |
Remote Similarity | 0.6426 | NPC198503 |
Remote Similarity | 0.6423 | NPC148183 |
Remote Similarity | 0.6423 | NPC152768 |
Remote Similarity | 0.6422 | NPC469497 |
Remote Similarity | 0.6422 | NPC106833 |
Remote Similarity | 0.642 | NPC290689 |
Remote Similarity | 0.642 | NPC5145 |
Remote Similarity | 0.642 | NPC188420 |
Remote Similarity | 0.6419 | NPC84478 |
Remote Similarity | 0.6417 | NPC118832 |
Remote Similarity | 0.6417 | NPC165349 |
Remote Similarity | 0.6417 | NPC47059 |
Remote Similarity | 0.6417 | NPC329708 |
Remote Similarity | 0.6417 | NPC274291 |
Remote Similarity | 0.6417 | NPC264166 |
Remote Similarity | 0.6415 | NPC244543 |
Remote Similarity | 0.6414 | NPC74413 |
Remote Similarity | 0.6414 | NPC287437 |
Remote Similarity | 0.6412 | NPC161801 |
Remote Similarity | 0.6411 | NPC168209 |
Molecular Weight   | 552.17 |
ALogP   | -0.0365 |
MLogP   | 3.55 |
XLogP   | 4.665 |
HDA   | 8 |
HBD   | 2 |
Rotatable Bonds   | 11 |
TPSA   | 105.14 |
RO5 Violation   | 0 |