Drug ID:   | NPD3779 |
Drug Name:   | |
Molecular Formula:   | C20H16BCl2NO3 |
Canonical SMILES:   | O=C(c1ncccc1O)OB(c1ccc(c(c1)Cl)C)c1ccc(c(c1)Cl)C |
Standard InCHI:   | InChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3 |
Standard InCHIKey:   | ZTLSOLUCMQEGEA-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 | 0.8235 | NPC253810 |
Intermediate Similarity | 0.7604 | NPC41717 |
Intermediate Similarity | 0.7413 | NPC207851 |
Intermediate Similarity | 0.7358 | NPC472259 |
Intermediate Similarity | 0.7352 | NPC314270 |
Intermediate Similarity | 0.735 | NPC52831 |
Intermediate Similarity | 0.735 | NPC325705 |
Intermediate Similarity | 0.7321 | NPC186351 |
Intermediate Similarity | 0.7318 | NPC313804 |
Intermediate Similarity | 0.7318 | NPC315804 |
Intermediate Similarity | 0.7295 | NPC230403 |
Intermediate Similarity | 0.726 | NPC93390 |
Intermediate Similarity | 0.7234 | NPC302159 |
Intermediate Similarity | 0.7233 | NPC144381 |
Intermediate Similarity | 0.721 | NPC316224 |
Intermediate Similarity | 0.7206 | NPC295158 |
Intermediate Similarity | 0.719 | NPC473814 |
Intermediate Similarity | 0.719 | NPC90229 |
Intermediate Similarity | 0.719 | NPC78767 |
Intermediate Similarity | 0.7143 | NPC478141 |
Intermediate Similarity | 0.7136 | NPC36498 |
Intermediate Similarity | 0.7136 | NPC273532 |
Intermediate Similarity | 0.7129 | NPC473821 |
Intermediate Similarity | 0.7109 | NPC74153 |
Intermediate Similarity | 0.7085 | NPC473764 |
Intermediate Similarity | 0.7085 | NPC314940 |
Intermediate Similarity | 0.7081 | NPC56170 |
Intermediate Similarity | 0.7056 | NPC182222 |
Intermediate Similarity | 0.7051 | NPC316403 |
Intermediate Similarity | 0.7046 | NPC161801 |
Intermediate Similarity | 0.7039 | NPC241025 |
Intermediate Similarity | 0.7016 | NPC257142 |
Remote Similarity | 0.6995 | NPC472284 |
Remote Similarity | 0.6991 | NPC317572 |
Remote Similarity | 0.6982 | NPC237740 |
Remote Similarity | 0.6978 | NPC54066 |
Remote Similarity | 0.6972 | NPC193238 |
Remote Similarity | 0.6965 | NPC252590 |
Remote Similarity | 0.6954 | NPC322644 |
Remote Similarity | 0.6944 | NPC57398 |
Remote Similarity | 0.6939 | NPC132680 |
Remote Similarity | 0.6939 | NPC269919 |
Remote Similarity | 0.6937 | NPC250448 |
Remote Similarity | 0.6934 | NPC146724 |
Remote Similarity | 0.692 | NPC27041 |
Remote Similarity | 0.6916 | NPC216612 |
Remote Similarity | 0.6907 | NPC284348 |
Remote Similarity | 0.6905 | NPC3715 |
Remote Similarity | 0.6897 | NPC477516 |
Remote Similarity | 0.6878 | NPC309845 |
Remote Similarity | 0.6875 | NPC220523 |
Remote Similarity | 0.6861 | NPC236668 |
Remote Similarity | 0.6853 | NPC116573 |
Remote Similarity | 0.6853 | NPC477112 |
Remote Similarity | 0.6851 | NPC15801 |
Remote Similarity | 0.685 | NPC471178 |
Remote Similarity | 0.6849 | NPC472286 |
Remote Similarity | 0.6849 | NPC472287 |
Remote Similarity | 0.6837 | NPC63562 |
Remote Similarity | 0.6834 | NPC471177 |
Remote Similarity | 0.6834 | NPC59779 |
Remote Similarity | 0.6834 | NPC124542 |
Remote Similarity | 0.683 | NPC146976 |
Remote Similarity | 0.6818 | NPC113812 |
Remote Similarity | 0.6814 | NPC303225 |
Remote Similarity | 0.68 | NPC263439 |
Remote Similarity | 0.68 | NPC473057 |
Remote Similarity | 0.6796 | NPC164340 |
Remote Similarity | 0.6787 | NPC477111 |
Remote Similarity | 0.6773 | NPC175602 |
Remote Similarity | 0.6759 | NPC474916 |
Remote Similarity | 0.6757 | NPC61038 |
Remote Similarity | 0.6755 | NPC328029 |
Remote Similarity | 0.6749 | NPC315893 |
Remote Similarity | 0.6749 | NPC313587 |
Remote Similarity | 0.6749 | NPC316110 |
Remote Similarity | 0.6746 | NPC320394 |
Remote Similarity | 0.6744 | NPC109922 |
Remote Similarity | 0.674 | NPC197141 |
Remote Similarity | 0.673 | NPC206186 |
Remote Similarity | 0.6728 | NPC123395 |
Remote Similarity | 0.6724 | NPC192712 |
Remote Similarity | 0.6724 | NPC244536 |
Remote Similarity | 0.672 | NPC114310 |
Remote Similarity | 0.6714 | NPC114974 |
Remote Similarity | 0.6712 | NPC328318 |
Remote Similarity | 0.6712 | NPC328596 |
Remote Similarity | 0.6709 | NPC300114 |
Remote Similarity | 0.6709 | NPC315062 |
Remote Similarity | 0.67 | NPC324203 |
Remote Similarity | 0.67 | NPC322976 |
Remote Similarity | 0.67 | NPC44161 |
Remote Similarity | 0.67 | NPC63338 |
Remote Similarity | 0.6698 | NPC44354 |
Remote Similarity | 0.6698 | NPC135950 |
Remote Similarity | 0.6698 | NPC183805 |
Remote Similarity | 0.6697 | NPC315491 |
Remote Similarity | 0.6697 | NPC45459 |
Remote Similarity | 0.6683 | NPC477976 |
Remote Similarity | 0.6683 | NPC271792 |
Remote Similarity | 0.6682 | NPC194040 |
Remote Similarity | 0.6681 | NPC244897 |
Remote Similarity | 0.6667 | NPC110182 |
Remote Similarity | 0.6667 | NPC203635 |
Remote Similarity | 0.6651 | NPC103361 |
Remote Similarity | 0.6649 | NPC85443 |
Remote Similarity | 0.6638 | NPC267853 |
Remote Similarity | 0.6638 | NPC119006 |
Remote Similarity | 0.6637 | NPC207866 |
Remote Similarity | 0.6637 | NPC317752 |
Remote Similarity | 0.6634 | NPC211187 |
Remote Similarity | 0.6632 | NPC470404 |
Remote Similarity | 0.6632 | NPC470403 |
Remote Similarity | 0.6632 | NPC470394 |
Remote Similarity | 0.6631 | NPC174421 |
Remote Similarity | 0.6624 | NPC316411 |
Remote Similarity | 0.6622 | NPC317373 |
Remote Similarity | 0.6622 | NPC82370 |
Remote Similarity | 0.6622 | NPC477113 |
Remote Similarity | 0.6621 | NPC213308 |
Remote Similarity | 0.6619 | NPC243058 |
Remote Similarity | 0.6616 | NPC312860 |
Remote Similarity | 0.661 | NPC207686 |
Remote Similarity | 0.6596 | NPC322488 |
Remote Similarity | 0.6595 | NPC229893 |
Remote Similarity | 0.6593 | NPC318299 |
Remote Similarity | 0.6591 | NPC155792 |
Remote Similarity | 0.6589 | NPC469489 |
Remote Similarity | 0.6588 | NPC156059 |
Remote Similarity | 0.6584 | NPC199737 |
Remote Similarity | 0.6579 | NPC322064 |
Remote Similarity | 0.6578 | NPC470020 |
Remote Similarity | 0.6577 | NPC327592 |
Remote Similarity | 0.6575 | NPC476167 |
Remote Similarity | 0.6574 | NPC45850 |
Remote Similarity | 0.657 | NPC15406 |
Remote Similarity | 0.6569 | NPC477587 |
Remote Similarity | 0.6569 | NPC108469 |
Remote Similarity | 0.6569 | NPC177056 |
Remote Similarity | 0.6569 | NPC477589 |
Remote Similarity | 0.6564 | NPC470395 |
Remote Similarity | 0.6564 | NPC167400 |
Remote Similarity | 0.656 | NPC156704 |
Remote Similarity | 0.6555 | NPC149402 |
Remote Similarity | 0.6553 | NPC302647 |
Remote Similarity | 0.6552 | NPC210434 |
Remote Similarity | 0.654 | NPC279189 |
Remote Similarity | 0.654 | NPC200553 |
Remote Similarity | 0.6535 | NPC25899 |
Remote Similarity | 0.6532 | NPC476098 |
Remote Similarity | 0.6531 | NPC63971 |
Remote Similarity | 0.6531 | NPC91868 |
Remote Similarity | 0.653 | NPC192315 |
Remote Similarity | 0.6528 | NPC471448 |
Remote Similarity | 0.6528 | NPC318935 |
Remote Similarity | 0.6527 | NPC35042 |
Remote Similarity | 0.6526 | NPC90415 |
Remote Similarity | 0.6526 | NPC314573 |
Remote Similarity | 0.6515 | NPC477588 |
Remote Similarity | 0.6515 | NPC477590 |
Remote Similarity | 0.6515 | NPC477585 |
Remote Similarity | 0.6515 | NPC477586 |
Remote Similarity | 0.6509 | NPC473317 |
Remote Similarity | 0.6507 | NPC219848 |
Remote Similarity | 0.6507 | NPC157583 |
Remote Similarity | 0.6505 | NPC256828 |
Remote Similarity | 0.65 | NPC104712 |
Remote Similarity | 0.65 | NPC280714 |
Remote Similarity | 0.65 | NPC263455 |
Remote Similarity | 0.6498 | NPC260434 |
Remote Similarity | 0.6495 | NPC278434 |
Remote Similarity | 0.6494 | NPC74360 |
Remote Similarity | 0.6494 | NPC269270 |
Remote Similarity | 0.6492 | NPC29702 |
Remote Similarity | 0.649 | NPC469938 |
Remote Similarity | 0.6489 | NPC266249 |
Remote Similarity | 0.6488 | NPC210296 |
Remote Similarity | 0.6488 | NPC119134 |
Remote Similarity | 0.6486 | NPC211813 |
Remote Similarity | 0.6479 | NPC311282 |
Remote Similarity | 0.6478 | NPC183537 |
Remote Similarity | 0.6478 | NPC469727 |
Remote Similarity | 0.6476 | NPC256268 |
Remote Similarity | 0.6473 | NPC166722 |
Remote Similarity | 0.6473 | NPC249614 |
Remote Similarity | 0.6468 | NPC319232 |
Remote Similarity | 0.6468 | NPC24370 |
Remote Similarity | 0.6466 | NPC276657 |
Remote Similarity | 0.6466 | NPC14686 |
Remote Similarity | 0.6463 | NPC118228 |
Remote Similarity | 0.6458 | NPC471312 |
Remote Similarity | 0.6458 | NPC162002 |
Remote Similarity | 0.6457 | NPC200836 |
Remote Similarity | 0.6456 | NPC70949 |
Remote Similarity | 0.6456 | NPC24019 |
Remote Similarity | 0.6453 | NPC314633 |
Remote Similarity | 0.6453 | NPC322482 |
Remote Similarity | 0.6452 | NPC324149 |
Remote Similarity | 0.6452 | NPC469961 |
Remote Similarity | 0.6452 | NPC99666 |
Molecular Weight   | 399.06 |
ALogP   | 2.2212 |
MLogP   | 2.89 |
XLogP   | 6.02 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 59.42 |
RO5 Violation   | 1 |