Drug ID:   | NPD6506 |
Drug Name:   | |
Molecular Formula:   | C26H26N4O2 |
Canonical SMILES:   | CN=C(c1ccc2c(c1)N=C(/C/2=C(/c1ccccc1)Nc1cccc(c1)CN(C)C)O)O |
Standard InCHI:   | InChI=1S/C26H26N4O2/c1-27-25(31)19-12-13-21-22(15-19)29-26(32)23(21)24(18-9-5-4-6-10-18)28-20-11-7-8-17(14-20)16-30(2)3/h4-15,28H,16H2,1-3H3,(H,27,31)(H,29,32)/b24-23- |
Standard InCHIKey:   | BQNHHYZMVCQLJG-VHXPQNKSSA-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 | 0.8112 | NPC184437 |
Intermediate Similarity | 0.7972 | NPC476687 |
Intermediate Similarity | 0.7972 | NPC476689 |
Intermediate Similarity | 0.7972 | NPC476685 |
Intermediate Similarity | 0.7853 | NPC471743 |
Intermediate Similarity | 0.7664 | NPC147957 |
Intermediate Similarity | 0.7578 | NPC476118 |
Intermediate Similarity | 0.7516 | NPC476231 |
Intermediate Similarity | 0.7484 | NPC254798 |
Intermediate Similarity | 0.7325 | NPC237649 |
Intermediate Similarity | 0.7325 | NPC300596 |
Intermediate Similarity | 0.7319 | NPC187036 |
Intermediate Similarity | 0.7259 | NPC37584 |
Intermediate Similarity | 0.7234 | NPC192209 |
Intermediate Similarity | 0.7211 | NPC476950 |
Intermediate Similarity | 0.7202 | NPC313791 |
Intermediate Similarity | 0.7191 | NPC195314 |
Intermediate Similarity | 0.7179 | NPC472103 |
Intermediate Similarity | 0.717 | NPC288445 |
Intermediate Similarity | 0.7143 | NPC470550 |
Intermediate Similarity | 0.7126 | NPC476319 |
Intermediate Similarity | 0.7113 | NPC313449 |
Intermediate Similarity | 0.7071 | NPC296163 |
Intermediate Similarity | 0.7069 | NPC472294 |
Intermediate Similarity | 0.7055 | NPC141353 |
Intermediate Similarity | 0.7032 | NPC243162 |
Intermediate Similarity | 0.703 | NPC131718 |
Intermediate Similarity | 0.7 | NPC226662 |
Intermediate Similarity | 0.7 | NPC9856 |
Remote Similarity | 0.6988 | NPC191863 |
Remote Similarity | 0.6988 | NPC85651 |
Remote Similarity | 0.6988 | NPC133470 |
Remote Similarity | 0.6988 | NPC289776 |
Remote Similarity | 0.6981 | NPC264589 |
Remote Similarity | 0.6972 | NPC288232 |
Remote Similarity | 0.6963 | NPC178681 |
Remote Similarity | 0.6957 | NPC302790 |
Remote Similarity | 0.6941 | NPC158129 |
Remote Similarity | 0.6928 | NPC27904 |
Remote Similarity | 0.6918 | NPC273830 |
Remote Similarity | 0.6914 | NPC19679 |
Remote Similarity | 0.6914 | NPC470317 |
Remote Similarity | 0.691 | NPC128751 |
Remote Similarity | 0.6901 | NPC34508 |
Remote Similarity | 0.6901 | NPC259545 |
Remote Similarity | 0.6901 | NPC205652 |
Remote Similarity | 0.6875 | NPC471742 |
Remote Similarity | 0.6875 | NPC472100 |
Remote Similarity | 0.6872 | NPC469497 |
Remote Similarity | 0.6872 | NPC106833 |
Remote Similarity | 0.6868 | NPC205403 |
Remote Similarity | 0.6864 | NPC278887 |
Remote Similarity | 0.6855 | NPC311330 |
Remote Similarity | 0.6852 | NPC37548 |
Remote Similarity | 0.6848 | NPC32200 |
Remote Similarity | 0.6848 | NPC285469 |
Remote Similarity | 0.6845 | NPC102423 |
Remote Similarity | 0.6845 | NPC159319 |
Remote Similarity | 0.6839 | NPC232340 |
Remote Similarity | 0.6835 | NPC472241 |
Remote Similarity | 0.6835 | NPC470090 |
Remote Similarity | 0.6828 | NPC264580 |
Remote Similarity | 0.6824 | NPC63751 |
Remote Similarity | 0.6824 | NPC317430 |
Remote Similarity | 0.6821 | NPC197680 |
Remote Similarity | 0.6821 | NPC259098 |
Remote Similarity | 0.6821 | NPC101372 |
Remote Similarity | 0.6815 | NPC472243 |
Remote Similarity | 0.6807 | NPC469428 |
Remote Similarity | 0.6802 | NPC471294 |
Remote Similarity | 0.6796 | NPC99666 |
Remote Similarity | 0.6786 | NPC47298 |
Remote Similarity | 0.6786 | NPC315214 |
Remote Similarity | 0.6776 | NPC472193 |
Remote Similarity | 0.6763 | NPC79618 |
Remote Similarity | 0.6757 | NPC109151 |
Remote Similarity | 0.6755 | NPC478079 |
Remote Similarity | 0.6747 | NPC477157 |
Remote Similarity | 0.6747 | NPC477156 |
Remote Similarity | 0.6746 | NPC189116 |
Remote Similarity | 0.6746 | NPC32028 |
Remote Similarity | 0.6743 | NPC270009 |
Remote Similarity | 0.6739 | NPC77555 |
Remote Similarity | 0.6734 | NPC313884 |
Remote Similarity | 0.6734 | NPC98371 |
Remote Similarity | 0.6733 | NPC325013 |
Remote Similarity | 0.6727 | NPC469786 |
Remote Similarity | 0.6727 | NPC73952 |
Remote Similarity | 0.6727 | NPC259644 |
Remote Similarity | 0.6727 | NPC469763 |
Remote Similarity | 0.6727 | NPC471132 |
Remote Similarity | 0.6727 | NPC469765 |
Remote Similarity | 0.6727 | NPC469760 |
Remote Similarity | 0.6727 | NPC25008 |
Remote Similarity | 0.6724 | NPC203754 |
Remote Similarity | 0.6724 | NPC150048 |
Remote Similarity | 0.6724 | NPC134586 |
Remote Similarity | 0.6722 | NPC246700 |
Remote Similarity | 0.671 | NPC253476 |
Remote Similarity | 0.6708 | NPC470824 |
Remote Similarity | 0.6708 | NPC242556 |
Remote Similarity | 0.6708 | NPC472242 |
Remote Similarity | 0.6707 | NPC475763 |
Remote Similarity | 0.6706 | NPC471130 |
Remote Similarity | 0.6704 | NPC171171 |
Remote Similarity | 0.6687 | NPC80597 |
Remote Similarity | 0.6687 | NPC70922 |
Remote Similarity | 0.6687 | NPC75540 |
Remote Similarity | 0.6687 | NPC470507 |
Remote Similarity | 0.6687 | NPC211572 |
Remote Similarity | 0.6687 | NPC212376 |
Remote Similarity | 0.6687 | NPC38736 |
Remote Similarity | 0.6686 | NPC59269 |
Remote Similarity | 0.6686 | NPC472121 |
Remote Similarity | 0.6686 | NPC126481 |
Remote Similarity | 0.6686 | NPC88970 |
Remote Similarity | 0.6686 | NPC16667 |
Remote Similarity | 0.6686 | NPC211997 |
Remote Similarity | 0.6686 | NPC280548 |
Remote Similarity | 0.6686 | NPC293472 |
Remote Similarity | 0.6685 | NPC313293 |
Remote Similarity | 0.6685 | NPC95783 |
Remote Similarity | 0.6684 | NPC294620 |
Remote Similarity | 0.6667 | NPC476175 |
Remote Similarity | 0.6667 | NPC160105 |
Remote Similarity | 0.6667 | NPC49954 |
Remote Similarity | 0.6667 | NPC98187 |
Remote Similarity | 0.6667 | NPC192270 |
Remote Similarity | 0.6667 | NPC474561 |
Remote Similarity | 0.6649 | NPC478074 |
Remote Similarity | 0.6648 | NPC215795 |
Remote Similarity | 0.6648 | NPC72980 |
Remote Similarity | 0.6648 | NPC472443 |
Remote Similarity | 0.6648 | NPC88363 |
Remote Similarity | 0.6648 | NPC176199 |
Remote Similarity | 0.6648 | NPC314002 |
Remote Similarity | 0.6647 | NPC311276 |
Remote Similarity | 0.6647 | NPC472587 |
Remote Similarity | 0.6646 | NPC318086 |
Remote Similarity | 0.6646 | NPC187951 |
Remote Similarity | 0.6646 | NPC477890 |
Remote Similarity | 0.6645 | NPC3202 |
Remote Similarity | 0.6631 | NPC249040 |
Remote Similarity | 0.663 | NPC32771 |
Remote Similarity | 0.6629 | NPC48938 |
Remote Similarity | 0.6628 | NPC154293 |
Remote Similarity | 0.6627 | NPC68650 |
Remote Similarity | 0.6619 | NPC211551 |
Remote Similarity | 0.6614 | NPC477135 |
Remote Similarity | 0.6611 | NPC276674 |
Remote Similarity | 0.6611 | NPC33902 |
Remote Similarity | 0.661 | NPC198339 |
Remote Similarity | 0.661 | NPC265383 |
Remote Similarity | 0.6609 | NPC472123 |
Remote Similarity | 0.6609 | NPC474409 |
Remote Similarity | 0.6607 | NPC153694 |
Remote Similarity | 0.6607 | NPC469762 |
Remote Similarity | 0.6607 | NPC211525 |
Remote Similarity | 0.6606 | NPC105818 |
Remote Similarity | 0.6606 | NPC24678 |
Remote Similarity | 0.6605 | NPC116519 |
Remote Similarity | 0.6593 | NPC33168 |
Remote Similarity | 0.6592 | NPC190007 |
Remote Similarity | 0.6592 | NPC204717 |
Remote Similarity | 0.6591 | NPC151939 |
Remote Similarity | 0.659 | NPC194411 |
Remote Similarity | 0.6588 | NPC282231 |
Remote Similarity | 0.6587 | NPC207726 |
Remote Similarity | 0.6579 | NPC475070 |
Remote Similarity | 0.6577 | NPC475915 |
Remote Similarity | 0.6573 | NPC260118 |
Remote Similarity | 0.6573 | NPC314394 |
Remote Similarity | 0.6571 | NPC329688 |
Remote Similarity | 0.6571 | NPC189812 |
Remote Similarity | 0.6571 | NPC475097 |
Remote Similarity | 0.6568 | NPC135141 |
Remote Similarity | 0.6568 | NPC92796 |
Remote Similarity | 0.6568 | NPC471122 |
Remote Similarity | 0.6568 | NPC36495 |
Remote Similarity | 0.6562 | NPC43477 |
Remote Similarity | 0.6559 | NPC153042 |
Remote Similarity | 0.6556 | NPC473189 |
Remote Similarity | 0.6556 | NPC15102 |
Remote Similarity | 0.6556 | NPC94943 |
Remote Similarity | 0.6552 | NPC469671 |
Remote Similarity | 0.6552 | NPC126676 |
Remote Similarity | 0.6548 | NPC469785 |
Remote Similarity | 0.6548 | NPC477889 |
Remote Similarity | 0.6548 | NPC184476 |
Remote Similarity | 0.6545 | NPC124005 |
Remote Similarity | 0.6543 | NPC136002 |
Remote Similarity | 0.6536 | NPC215747 |
Remote Similarity | 0.6536 | NPC472444 |
Remote Similarity | 0.6536 | NPC220765 |
Remote Similarity | 0.6536 | NPC471785 |
Remote Similarity | 0.6536 | NPC192939 |
Remote Similarity | 0.6536 | NPC311936 |
Remote Similarity | 0.6536 | NPC243058 |
Remote Similarity | 0.6534 | NPC288785 |
Remote Similarity | 0.6534 | NPC473432 |
TTD   | DNCL003395 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 23507698 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 426.21 |
ALogP   | -0.7628 |
MLogP   | 3.66 |
XLogP   | 6.601 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 11 |
TPSA   | 80.45 |
RO5 Violation   | 1 |