Drug ID:   | NPD7559 |
Drug Name:   | BN-2629 |
Molecular Formula:   | C31H32N4O6 |
Canonical SMILES:   | COc1cc2c(cc1OCCCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CC(=C)C4)N=C[C@H]1N(C2=O)CC(=C)C1 |
Standard InCHI:   | InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1 |
Standard InCHIKey:   | RWZVMMQNDHPRQD-SFTDATJTSA-N |
Max Developmental Stage:   | Phase 2 |
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 |
---|---|---|
High Similarity | 0.8911 | NPC313327 |
Intermediate Similarity | 0.8276 | NPC163829 |
Intermediate Similarity | 0.8058 | NPC158551 |
Intermediate Similarity | 0.7619 | NPC473460 |
Intermediate Similarity | 0.755 | NPC270301 |
Intermediate Similarity | 0.7488 | NPC198401 |
Intermediate Similarity | 0.7445 | NPC172222 |
Intermediate Similarity | 0.7442 | NPC471561 |
Intermediate Similarity | 0.7419 | NPC159815 |
Intermediate Similarity | 0.7419 | NPC10732 |
Intermediate Similarity | 0.7418 | NPC268077 |
Intermediate Similarity | 0.7349 | NPC16249 |
Intermediate Similarity | 0.7291 | NPC28368 |
Intermediate Similarity | 0.729 | NPC207971 |
Intermediate Similarity | 0.7281 | NPC475133 |
Intermediate Similarity | 0.723 | NPC127178 |
Intermediate Similarity | 0.7217 | NPC71124 |
Intermediate Similarity | 0.7209 | NPC41216 |
Intermediate Similarity | 0.7188 | NPC10653 |
Intermediate Similarity | 0.7188 | NPC318525 |
Intermediate Similarity | 0.7176 | NPC473422 |
Intermediate Similarity | 0.7176 | NPC475147 |
Intermediate Similarity | 0.7157 | NPC5167 |
Intermediate Similarity | 0.713 | NPC126556 |
Intermediate Similarity | 0.7124 | NPC148124 |
Intermediate Similarity | 0.7111 | NPC476069 |
Intermediate Similarity | 0.7109 | NPC254957 |
Intermediate Similarity | 0.7103 | NPC5374 |
Intermediate Similarity | 0.7085 | NPC299582 |
Intermediate Similarity | 0.7083 | NPC473005 |
Intermediate Similarity | 0.708 | NPC99724 |
Intermediate Similarity | 0.7074 | NPC248903 |
Intermediate Similarity | 0.7066 | NPC303374 |
Intermediate Similarity | 0.7062 | NPC204970 |
Intermediate Similarity | 0.7059 | NPC220241 |
Intermediate Similarity | 0.7059 | NPC295479 |
Intermediate Similarity | 0.7056 | NPC100863 |
Intermediate Similarity | 0.7054 | NPC195636 |
Intermediate Similarity | 0.7031 | NPC26928 |
Intermediate Similarity | 0.7022 | NPC87560 |
Intermediate Similarity | 0.7022 | NPC195120 |
Remote Similarity | 0.6996 | NPC268223 |
Remote Similarity | 0.699 | NPC85613 |
Remote Similarity | 0.6987 | NPC122886 |
Remote Similarity | 0.6982 | NPC471532 |
Remote Similarity | 0.6957 | NPC476436 |
Remote Similarity | 0.6951 | NPC470481 |
Remote Similarity | 0.6951 | NPC470482 |
Remote Similarity | 0.6951 | NPC119722 |
Remote Similarity | 0.6941 | NPC14339 |
Remote Similarity | 0.6937 | NPC269449 |
Remote Similarity | 0.693 | NPC128476 |
Remote Similarity | 0.6919 | NPC471650 |
Remote Similarity | 0.6894 | NPC160113 |
Remote Similarity | 0.6894 | NPC476220 |
Remote Similarity | 0.6887 | NPC174629 |
Remote Similarity | 0.6886 | NPC118154 |
Remote Similarity | 0.6886 | NPC157983 |
Remote Similarity | 0.6875 | NPC116178 |
Remote Similarity | 0.6872 | NPC182853 |
Remote Similarity | 0.6869 | NPC470708 |
Remote Similarity | 0.6864 | NPC291173 |
Remote Similarity | 0.6858 | NPC471531 |
Remote Similarity | 0.6857 | NPC473007 |
Remote Similarity | 0.685 | NPC93653 |
Remote Similarity | 0.6847 | NPC207873 |
Remote Similarity | 0.6847 | NPC100573 |
Remote Similarity | 0.6844 | NPC321166 |
Remote Similarity | 0.6844 | NPC473006 |
Remote Similarity | 0.6844 | NPC217903 |
Remote Similarity | 0.6842 | NPC314659 |
Remote Similarity | 0.684 | NPC19175 |
Remote Similarity | 0.6837 | NPC243626 |
Remote Similarity | 0.6835 | NPC138830 |
Remote Similarity | 0.6835 | NPC67904 |
Remote Similarity | 0.6826 | NPC71539 |
Remote Similarity | 0.6826 | NPC250960 |
Remote Similarity | 0.6822 | NPC253675 |
Remote Similarity | 0.6822 | NPC473004 |
Remote Similarity | 0.6809 | NPC476429 |
Remote Similarity | 0.6808 | NPC473008 |
Remote Similarity | 0.6802 | NPC198160 |
Remote Similarity | 0.68 | NPC127996 |
Remote Similarity | 0.6794 | NPC197335 |
Remote Similarity | 0.6783 | NPC118189 |
Remote Similarity | 0.6778 | NPC476258 |
Remote Similarity | 0.6778 | NPC304837 |
Remote Similarity | 0.6776 | NPC1820 |
Remote Similarity | 0.6774 | NPC272706 |
Remote Similarity | 0.6768 | NPC119669 |
Remote Similarity | 0.6766 | NPC217176 |
Remote Similarity | 0.6748 | NPC86469 |
Remote Similarity | 0.6745 | NPC116007 |
Remote Similarity | 0.6745 | NPC83511 |
Remote Similarity | 0.6738 | NPC266994 |
Remote Similarity | 0.6731 | NPC9475 |
Remote Similarity | 0.6726 | NPC308943 |
Remote Similarity | 0.6723 | NPC154922 |
Remote Similarity | 0.6715 | NPC164608 |
Remote Similarity | 0.671 | NPC76478 |
Remote Similarity | 0.6708 | NPC168922 |
Remote Similarity | 0.6699 | NPC308267 |
Remote Similarity | 0.6695 | NPC231924 |
Remote Similarity | 0.6682 | NPC477161 |
Remote Similarity | 0.6681 | NPC82541 |
Remote Similarity | 0.6681 | NPC74216 |
Remote Similarity | 0.668 | NPC1608 |
Remote Similarity | 0.6667 | NPC153631 |
Remote Similarity | 0.6667 | NPC283810 |
Remote Similarity | 0.6667 | NPC55470 |
Remote Similarity | 0.6667 | NPC73280 |
Remote Similarity | 0.6667 | NPC168250 |
Remote Similarity | 0.6667 | NPC222524 |
Remote Similarity | 0.6667 | NPC234933 |
Remote Similarity | 0.6652 | NPC134702 |
Remote Similarity | 0.6652 | NPC77777 |
Remote Similarity | 0.6651 | NPC477258 |
Remote Similarity | 0.6651 | NPC45389 |
Remote Similarity | 0.6639 | NPC120239 |
Remote Similarity | 0.6638 | NPC329830 |
Remote Similarity | 0.6626 | NPC188400 |
Remote Similarity | 0.6623 | NPC108826 |
Remote Similarity | 0.6622 | NPC90185 |
Remote Similarity | 0.6621 | NPC161804 |
Remote Similarity | 0.662 | NPC22476 |
Remote Similarity | 0.662 | NPC138083 |
Remote Similarity | 0.661 | NPC66777 |
Remote Similarity | 0.6606 | NPC230313 |
Remote Similarity | 0.6605 | NPC169387 |
Remote Similarity | 0.6605 | NPC477259 |
Remote Similarity | 0.6605 | NPC477186 |
Remote Similarity | 0.6603 | NPC303581 |
Remote Similarity | 0.6603 | NPC67978 |
Remote Similarity | 0.6594 | NPC146976 |
Remote Similarity | 0.6594 | NPC148391 |
Remote Similarity | 0.6589 | NPC276120 |
Remote Similarity | 0.6588 | NPC39822 |
Remote Similarity | 0.6588 | NPC35680 |
Remote Similarity | 0.6588 | NPC32064 |
Remote Similarity | 0.6585 | NPC270515 |
Remote Similarity | 0.6584 | NPC113455 |
Remote Similarity | 0.6578 | NPC478075 |
Remote Similarity | 0.6574 | NPC283207 |
Remote Similarity | 0.6568 | NPC13249 |
Remote Similarity | 0.6568 | NPC470480 |
Remote Similarity | 0.6567 | NPC46259 |
Remote Similarity | 0.6562 | NPC87714 |
Remote Similarity | 0.656 | NPC94499 |
Remote Similarity | 0.6553 | NPC115588 |
Remote Similarity | 0.6552 | NPC288110 |
Remote Similarity | 0.655 | NPC114468 |
Remote Similarity | 0.655 | NPC236668 |
Remote Similarity | 0.6542 | NPC102760 |
Remote Similarity | 0.654 | NPC471762 |
Remote Similarity | 0.654 | NPC194740 |
Remote Similarity | 0.6537 | NPC135006 |
Remote Similarity | 0.6537 | NPC26353 |
Remote Similarity | 0.6522 | NPC2905 |
Remote Similarity | 0.6516 | NPC193906 |
Remote Similarity | 0.6516 | NPC112937 |
Remote Similarity | 0.6516 | NPC23080 |
Remote Similarity | 0.6513 | NPC470821 |
Remote Similarity | 0.6512 | NPC87391 |
Remote Similarity | 0.651 | NPC100734 |
Remote Similarity | 0.651 | NPC88923 |
Remote Similarity | 0.651 | NPC315634 |
Remote Similarity | 0.6505 | NPC254700 |
Remote Similarity | 0.6498 | NPC174122 |
Remote Similarity | 0.6498 | NPC208890 |
Remote Similarity | 0.6498 | NPC64140 |
Remote Similarity | 0.6498 | NPC157931 |
Remote Similarity | 0.6498 | NPC473458 |
Remote Similarity | 0.6496 | NPC7560 |
Remote Similarity | 0.6494 | NPC38964 |
Remote Similarity | 0.6493 | NPC329992 |
Remote Similarity | 0.6478 | NPC30749 |
Remote Similarity | 0.6476 | NPC317709 |
Remote Similarity | 0.6476 | NPC329329 |
Remote Similarity | 0.6473 | NPC15987 |
Remote Similarity | 0.6468 | NPC28510 |
Remote Similarity | 0.6468 | NPC92803 |
Remote Similarity | 0.6462 | NPC287152 |
Remote Similarity | 0.6461 | NPC151171 |
Remote Similarity | 0.6459 | NPC471648 |
Remote Similarity | 0.6452 | NPC234069 |
Remote Similarity | 0.6449 | NPC27887 |
Remote Similarity | 0.6441 | NPC127085 |
Remote Similarity | 0.6438 | NPC82056 |
Remote Similarity | 0.6438 | NPC206109 |
Remote Similarity | 0.6438 | NPC114039 |
Remote Similarity | 0.6438 | NPC63152 |
Remote Similarity | 0.6435 | NPC305542 |
Remote Similarity | 0.6435 | NPC262725 |
Remote Similarity | 0.6432 | NPC98416 |
Remote Similarity | 0.6432 | NPC222561 |
Remote Similarity | 0.6432 | NPC212123 |
Remote Similarity | 0.6429 | NPC478078 |
Remote Similarity | 0.6426 | NPC203373 |
Remote Similarity | 0.6425 | NPC33256 |
Remote Similarity | 0.6422 | NPC29531 |
TTD   | DIB007452 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 556.23 |
ALogP   | -1.157 |
MLogP   | 3.77 |
XLogP   | 2.098 |
HDA   | 6 |
HBD   | 0 |
Rotatable Bonds   | 10 |
TPSA   | 102.26 |
RO5 Violation   | 0 |