Drug ID:   | NPD7204 |
Drug Name:   | |
Molecular Formula:   | C29H31FN4O3 |
Canonical SMILES:   | Fc1ccc2c(c1)ccc(c2)CN1CCC(C1)N=C(C=C1CCN(CC1)C(=O)c1c(C)cccn1=O)O |
Standard InCHI:   | InChI=1S/C29H31FN4O3/c1-20-3-2-11-34(37)28(20)29(36)33-13-8-21(9-14-33)16-27(35)31-26-10-12-32(19-26)18-22-4-5-24-17-25(30)7-6-23(24)15-22/h2-7,11,15-17,26H,8-10,12-14,18-19H2,1H3,(H,31,35) |
Standard InCHIKey:   | AINQBHMFEKHERT-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 | 0.7713 | NPC157583 |
Intermediate Similarity | 0.7619 | NPC237188 |
Intermediate Similarity | 0.7449 | NPC255909 |
Intermediate Similarity | 0.7447 | NPC32534 |
Intermediate Similarity | 0.7394 | NPC70949 |
Intermediate Similarity | 0.7385 | NPC133003 |
Intermediate Similarity | 0.7374 | NPC473763 |
Intermediate Similarity | 0.7374 | NPC117244 |
Intermediate Similarity | 0.7363 | NPC472260 |
Intermediate Similarity | 0.7351 | NPC80681 |
Intermediate Similarity | 0.7347 | NPC94752 |
Intermediate Similarity | 0.734 | NPC56233 |
Intermediate Similarity | 0.7326 | NPC478182 |
Intermediate Similarity | 0.7317 | NPC317701 |
Intermediate Similarity | 0.7282 | NPC470205 |
Intermediate Similarity | 0.7273 | NPC478185 |
Intermediate Similarity | 0.7268 | NPC328318 |
Intermediate Similarity | 0.7268 | NPC328596 |
Intermediate Similarity | 0.7268 | NPC24864 |
Intermediate Similarity | 0.7259 | NPC135601 |
Intermediate Similarity | 0.7259 | NPC17273 |
Intermediate Similarity | 0.7259 | NPC141612 |
Intermediate Similarity | 0.7216 | NPC11126 |
Intermediate Similarity | 0.7198 | NPC327592 |
Intermediate Similarity | 0.7188 | NPC161861 |
Intermediate Similarity | 0.7181 | NPC194881 |
Intermediate Similarity | 0.7179 | NPC73994 |
Intermediate Similarity | 0.7175 | NPC65408 |
Intermediate Similarity | 0.7166 | NPC293487 |
Intermediate Similarity | 0.7164 | NPC216550 |
Intermediate Similarity | 0.7163 | NPC317373 |
Intermediate Similarity | 0.7158 | NPC114637 |
Intermediate Similarity | 0.7157 | NPC474916 |
Intermediate Similarity | 0.7157 | NPC228835 |
Intermediate Similarity | 0.7157 | NPC34837 |
Intermediate Similarity | 0.7157 | NPC477003 |
Intermediate Similarity | 0.7143 | NPC191415 |
Intermediate Similarity | 0.7143 | NPC478184 |
Intermediate Similarity | 0.7128 | NPC248462 |
Intermediate Similarity | 0.7123 | NPC153980 |
Intermediate Similarity | 0.7123 | NPC471194 |
Intermediate Similarity | 0.7123 | NPC471193 |
Intermediate Similarity | 0.7123 | NPC6865 |
Intermediate Similarity | 0.7121 | NPC308931 |
Intermediate Similarity | 0.7121 | NPC99939 |
Intermediate Similarity | 0.712 | NPC473878 |
Intermediate Similarity | 0.712 | NPC40070 |
Intermediate Similarity | 0.7108 | NPC167710 |
Intermediate Similarity | 0.7101 | NPC57398 |
Intermediate Similarity | 0.71 | NPC103119 |
Intermediate Similarity | 0.7081 | NPC470679 |
Intermediate Similarity | 0.7081 | NPC217021 |
Intermediate Similarity | 0.7081 | NPC475288 |
Intermediate Similarity | 0.7075 | NPC72956 |
Intermediate Similarity | 0.7068 | NPC478183 |
Intermediate Similarity | 0.7065 | NPC324091 |
Intermediate Similarity | 0.7062 | NPC469529 |
Intermediate Similarity | 0.7062 | NPC469938 |
Intermediate Similarity | 0.7059 | NPC51054 |
Intermediate Similarity | 0.7059 | NPC128244 |
Intermediate Similarity | 0.7053 | NPC300183 |
Intermediate Similarity | 0.7032 | NPC476817 |
Intermediate Similarity | 0.703 | NPC476460 |
Intermediate Similarity | 0.702 | NPC102755 |
Intermediate Similarity | 0.7014 | NPC476491 |
Intermediate Similarity | 0.7005 | NPC477042 |
Intermediate Similarity | 0.7 | NPC242116 |
Remote Similarity | 0.6995 | NPC47190 |
Remote Similarity | 0.6995 | NPC91895 |
Remote Similarity | 0.699 | NPC83774 |
Remote Similarity | 0.6989 | NPC470233 |
Remote Similarity | 0.6985 | NPC21429 |
Remote Similarity | 0.6985 | NPC165495 |
Remote Similarity | 0.6974 | NPC139763 |
Remote Similarity | 0.6971 | NPC471944 |
Remote Similarity | 0.6965 | NPC17059 |
Remote Similarity | 0.6963 | NPC265100 |
Remote Similarity | 0.6963 | NPC318299 |
Remote Similarity | 0.6961 | NPC326422 |
Remote Similarity | 0.6952 | NPC281094 |
Remote Similarity | 0.6952 | NPC138842 |
Remote Similarity | 0.6944 | NPC471192 |
Remote Similarity | 0.6944 | NPC470731 |
Remote Similarity | 0.693 | NPC317752 |
Remote Similarity | 0.6923 | NPC477976 |
Remote Similarity | 0.6919 | NPC470111 |
Remote Similarity | 0.6919 | NPC61011 |
Remote Similarity | 0.6916 | NPC184225 |
Remote Similarity | 0.6912 | NPC471386 |
Remote Similarity | 0.6904 | NPC284775 |
Remote Similarity | 0.6904 | NPC64436 |
Remote Similarity | 0.6904 | NPC14325 |
Remote Similarity | 0.6904 | NPC28848 |
Remote Similarity | 0.69 | NPC467063 |
Remote Similarity | 0.69 | NPC470003 |
Remote Similarity | 0.6898 | NPC70406 |
Remote Similarity | 0.6891 | NPC41717 |
Remote Similarity | 0.6875 | NPC81535 |
Remote Similarity | 0.6872 | NPC472259 |
Remote Similarity | 0.6869 | NPC12649 |
Remote Similarity | 0.6869 | NPC215795 |
Remote Similarity | 0.6869 | NPC176199 |
Remote Similarity | 0.686 | NPC473814 |
Remote Similarity | 0.686 | NPC78767 |
Remote Similarity | 0.6859 | NPC100104 |
Remote Similarity | 0.6859 | NPC470680 |
Remote Similarity | 0.6852 | NPC207866 |
Remote Similarity | 0.685 | NPC159125 |
Remote Similarity | 0.6847 | NPC213629 |
Remote Similarity | 0.6845 | NPC93390 |
Remote Similarity | 0.6842 | NPC121327 |
Remote Similarity | 0.6833 | NPC327095 |
Remote Similarity | 0.6833 | NPC253987 |
Remote Similarity | 0.6833 | NPC312942 |
Remote Similarity | 0.6832 | NPC478077 |
Remote Similarity | 0.6829 | NPC272458 |
Remote Similarity | 0.6828 | NPC100726 |
Remote Similarity | 0.6828 | NPC477974 |
Remote Similarity | 0.6827 | NPC265576 |
Remote Similarity | 0.682 | NPC250835 |
Remote Similarity | 0.682 | NPC237740 |
Remote Similarity | 0.6816 | NPC46895 |
Remote Similarity | 0.6812 | NPC472116 |
Remote Similarity | 0.6806 | NPC56765 |
Remote Similarity | 0.6804 | NPC473310 |
Remote Similarity | 0.6804 | NPC477714 |
Remote Similarity | 0.6802 | NPC40455 |
Remote Similarity | 0.6798 | NPC256893 |
Remote Similarity | 0.6798 | NPC477549 |
Remote Similarity | 0.6796 | NPC251722 |
Remote Similarity | 0.6796 | NPC314102 |
Remote Similarity | 0.6793 | NPC20144 |
Remote Similarity | 0.6792 | NPC88115 |
Remote Similarity | 0.6788 | NPC271797 |
Remote Similarity | 0.6788 | NPC21174 |
Remote Similarity | 0.6786 | NPC186351 |
Remote Similarity | 0.678 | NPC129909 |
Remote Similarity | 0.6777 | NPC106757 |
Remote Similarity | 0.6777 | NPC143977 |
Remote Similarity | 0.6771 | NPC19170 |
Remote Similarity | 0.6771 | NPC44773 |
Remote Similarity | 0.6771 | NPC215584 |
Remote Similarity | 0.6766 | NPC143533 |
Remote Similarity | 0.6763 | NPC294693 |
Remote Similarity | 0.6761 | NPC472064 |
Remote Similarity | 0.6758 | NPC27041 |
Remote Similarity | 0.6758 | NPC477715 |
Remote Similarity | 0.6757 | NPC155444 |
Remote Similarity | 0.6756 | NPC56109 |
Remote Similarity | 0.6756 | NPC191382 |
Remote Similarity | 0.6755 | NPC105818 |
Remote Similarity | 0.6755 | NPC24678 |
Remote Similarity | 0.6754 | NPC236711 |
Remote Similarity | 0.6753 | NPC71132 |
Remote Similarity | 0.675 | NPC16659 |
Remote Similarity | 0.675 | NPC15840 |
Remote Similarity | 0.6746 | NPC171317 |
Remote Similarity | 0.6746 | NPC212213 |
Remote Similarity | 0.6735 | NPC194411 |
Remote Similarity | 0.6735 | NPC116961 |
Remote Similarity | 0.6733 | NPC207851 |
Remote Similarity | 0.6731 | NPC79356 |
Remote Similarity | 0.6731 | NPC102592 |
Remote Similarity | 0.6729 | NPC54420 |
Remote Similarity | 0.6727 | NPC281049 |
Remote Similarity | 0.672 | NPC470440 |
Remote Similarity | 0.6719 | NPC135141 |
Remote Similarity | 0.6719 | NPC92796 |
Remote Similarity | 0.6719 | NPC474492 |
Remote Similarity | 0.6718 | NPC98187 |
Remote Similarity | 0.6715 | NPC304203 |
Remote Similarity | 0.6714 | NPC237414 |
Remote Similarity | 0.6714 | NPC477004 |
Remote Similarity | 0.6713 | NPC85273 |
Remote Similarity | 0.6712 | NPC470732 |
Remote Similarity | 0.6712 | NPC322064 |
Remote Similarity | 0.6703 | NPC472288 |
Remote Similarity | 0.6701 | NPC271734 |
Remote Similarity | 0.67 | NPC213468 |
Remote Similarity | 0.67 | NPC265710 |
Remote Similarity | 0.6699 | NPC74153 |
Remote Similarity | 0.6684 | NPC478186 |
Remote Similarity | 0.6684 | NPC251391 |
Remote Similarity | 0.6683 | NPC151635 |
Remote Similarity | 0.6683 | NPC280852 |
Remote Similarity | 0.6682 | NPC216612 |
Remote Similarity | 0.6681 | NPC297862 |
Remote Similarity | 0.6667 | NPC66210 |
Remote Similarity | 0.6667 | NPC477041 |
Remote Similarity | 0.6667 | NPC233380 |
Remote Similarity | 0.6667 | NPC131887 |
Remote Similarity | 0.6667 | NPC129721 |
Remote Similarity | 0.6667 | NPC169433 |
Remote Similarity | 0.6667 | NPC91179 |
Remote Similarity | 0.6667 | NPC477044 |
Remote Similarity | 0.6667 | NPC118084 |
Remote Similarity | 0.6667 | NPC239954 |
Remote Similarity | 0.6667 | NPC162860 |
Remote Similarity | 0.6667 | NPC311858 |
Remote Similarity | 0.6667 | NPC299594 |
Molecular Weight   | 502.24 |
ALogP   | 0.6794 |
MLogP   | 3.77 |
XLogP   | 4.134 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 81.6 |
RO5 Violation   | 0 |