Drug ID:   | NPD6278 |
Drug Name:   | |
Molecular Formula:   | C25H29FN6 |
Canonical SMILES:   | Fc1cccc(c1)CCN1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)n1cnnc1 |
Standard InCHI:   | InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2 |
Standard InCHIKey:   | ZUTQCPBDRJBADG-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 | 0.8136 | NPC470203 |
Intermediate Similarity | 0.8079 | NPC470204 |
Intermediate Similarity | 0.7919 | NPC288838 |
Intermediate Similarity | 0.7898 | NPC325903 |
Intermediate Similarity | 0.7889 | NPC317105 |
Intermediate Similarity | 0.7886 | NPC53947 |
Intermediate Similarity | 0.7877 | NPC122141 |
Intermediate Similarity | 0.7765 | NPC216643 |
Intermediate Similarity | 0.7742 | NPC280852 |
Intermediate Similarity | 0.774 | NPC470233 |
Intermediate Similarity | 0.7688 | NPC317054 |
Intermediate Similarity | 0.767 | NPC469811 |
Intermediate Similarity | 0.7657 | NPC204141 |
Intermediate Similarity | 0.7627 | NPC321911 |
Intermediate Similarity | 0.7624 | NPC56765 |
Intermediate Similarity | 0.7624 | NPC92796 |
Intermediate Similarity | 0.7624 | NPC135141 |
Intermediate Similarity | 0.7619 | NPC16659 |
Intermediate Similarity | 0.7614 | NPC143872 |
Intermediate Similarity | 0.7614 | NPC63545 |
Intermediate Similarity | 0.7582 | NPC44773 |
Intermediate Similarity | 0.7582 | NPC215584 |
Intermediate Similarity | 0.7579 | NPC307191 |
Intermediate Similarity | 0.7571 | NPC201380 |
Intermediate Similarity | 0.7571 | NPC179787 |
Intermediate Similarity | 0.7566 | NPC265710 |
Intermediate Similarity | 0.755 | NPC469308 |
Intermediate Similarity | 0.75 | NPC116555 |
Intermediate Similarity | 0.7486 | NPC229173 |
Intermediate Similarity | 0.7471 | NPC73767 |
Intermediate Similarity | 0.7459 | NPC476219 |
Intermediate Similarity | 0.7446 | NPC225018 |
Intermediate Similarity | 0.7432 | NPC318065 |
Intermediate Similarity | 0.7432 | NPC474880 |
Intermediate Similarity | 0.7432 | NPC475990 |
Intermediate Similarity | 0.7432 | NPC206819 |
Intermediate Similarity | 0.7432 | NPC221786 |
Intermediate Similarity | 0.7429 | NPC469768 |
Intermediate Similarity | 0.7429 | NPC469784 |
Intermediate Similarity | 0.7429 | NPC469783 |
Intermediate Similarity | 0.7429 | NPC469761 |
Intermediate Similarity | 0.7429 | NPC469779 |
Intermediate Similarity | 0.7429 | NPC469780 |
Intermediate Similarity | 0.7429 | NPC469767 |
Intermediate Similarity | 0.7421 | NPC473380 |
Intermediate Similarity | 0.7421 | NPC240088 |
Intermediate Similarity | 0.7419 | NPC49217 |
Intermediate Similarity | 0.7407 | NPC471579 |
Intermediate Similarity | 0.7399 | NPC96102 |
Intermediate Similarity | 0.7386 | NPC469766 |
Intermediate Similarity | 0.7377 | NPC286427 |
Intermediate Similarity | 0.7371 | NPC110126 |
Intermediate Similarity | 0.7363 | NPC476297 |
Intermediate Similarity | 0.7356 | NPC105127 |
Intermediate Similarity | 0.7356 | NPC84911 |
Intermediate Similarity | 0.7354 | NPC477611 |
Intermediate Similarity | 0.7337 | NPC41257 |
Intermediate Similarity | 0.733 | NPC59269 |
Intermediate Similarity | 0.7312 | NPC90723 |
Intermediate Similarity | 0.731 | NPC231536 |
Intermediate Similarity | 0.7299 | NPC261195 |
Intermediate Similarity | 0.7299 | NPC29886 |
Intermediate Similarity | 0.7293 | NPC40070 |
Intermediate Similarity | 0.7283 | NPC236711 |
Intermediate Similarity | 0.7282 | NPC308931 |
Intermediate Similarity | 0.7282 | NPC99939 |
Intermediate Similarity | 0.7282 | NPC15102 |
Intermediate Similarity | 0.7273 | NPC88097 |
Intermediate Similarity | 0.7254 | NPC314919 |
Intermediate Similarity | 0.7249 | NPC474897 |
Intermediate Similarity | 0.7243 | NPC300238 |
Intermediate Similarity | 0.7241 | NPC198988 |
Intermediate Similarity | 0.7232 | NPC279081 |
Intermediate Similarity | 0.7231 | NPC108011 |
Intermediate Similarity | 0.7217 | NPC267811 |
Intermediate Similarity | 0.72 | NPC325252 |
Intermediate Similarity | 0.7168 | NPC82295 |
Intermediate Similarity | 0.7167 | NPC314372 |
Intermediate Similarity | 0.7159 | NPC314102 |
Intermediate Similarity | 0.7159 | NPC251722 |
Intermediate Similarity | 0.7159 | NPC125746 |
Intermediate Similarity | 0.7158 | NPC194411 |
Intermediate Similarity | 0.7151 | NPC190296 |
Intermediate Similarity | 0.715 | NPC315617 |
Intermediate Similarity | 0.715 | NPC316359 |
Intermediate Similarity | 0.715 | NPC316018 |
Intermediate Similarity | 0.715 | NPC314058 |
Intermediate Similarity | 0.7135 | NPC115611 |
Intermediate Similarity | 0.7135 | NPC230002 |
Intermediate Similarity | 0.7128 | NPC247987 |
Intermediate Similarity | 0.712 | NPC82331 |
Intermediate Similarity | 0.7109 | NPC471603 |
Intermediate Similarity | 0.7104 | NPC33421 |
Intermediate Similarity | 0.7104 | NPC105818 |
Intermediate Similarity | 0.7104 | NPC24678 |
Intermediate Similarity | 0.7098 | NPC474958 |
Intermediate Similarity | 0.7097 | NPC130570 |
Intermediate Similarity | 0.709 | NPC17751 |
Intermediate Similarity | 0.709 | NPC280864 |
Intermediate Similarity | 0.709 | NPC274229 |
Intermediate Similarity | 0.7088 | NPC114209 |
Intermediate Similarity | 0.7072 | NPC159856 |
Intermediate Similarity | 0.7068 | NPC97343 |
Intermediate Similarity | 0.7047 | NPC37423 |
Intermediate Similarity | 0.7047 | NPC275305 |
Intermediate Similarity | 0.7039 | NPC284635 |
Intermediate Similarity | 0.7039 | NPC59084 |
Intermediate Similarity | 0.7039 | NPC2949 |
Intermediate Similarity | 0.703 | NPC326422 |
Intermediate Similarity | 0.7027 | NPC469765 |
Intermediate Similarity | 0.7027 | NPC469763 |
Intermediate Similarity | 0.7027 | NPC200214 |
Intermediate Similarity | 0.7027 | NPC25008 |
Intermediate Similarity | 0.7027 | NPC73952 |
Intermediate Similarity | 0.7027 | NPC469786 |
Intermediate Similarity | 0.7027 | NPC469760 |
Intermediate Similarity | 0.7027 | NPC259644 |
Intermediate Similarity | 0.7016 | NPC63751 |
Intermediate Similarity | 0.7006 | NPC218268 |
Intermediate Similarity | 0.7 | NPC473868 |
Intermediate Similarity | 0.7 | NPC63157 |
Remote Similarity | 0.6995 | NPC471957 |
Remote Similarity | 0.6995 | NPC282247 |
Remote Similarity | 0.6995 | NPC470111 |
Remote Similarity | 0.6989 | NPC212376 |
Remote Similarity | 0.6989 | NPC211572 |
Remote Similarity | 0.6989 | NPC70922 |
Remote Similarity | 0.6989 | NPC75540 |
Remote Similarity | 0.6989 | NPC80597 |
Remote Similarity | 0.6984 | NPC478185 |
Remote Similarity | 0.6974 | NPC68354 |
Remote Similarity | 0.6966 | NPC150259 |
Remote Similarity | 0.6952 | NPC469785 |
Remote Similarity | 0.6947 | NPC478184 |
Remote Similarity | 0.6947 | NPC478182 |
Remote Similarity | 0.6946 | NPC474180 |
Remote Similarity | 0.6946 | NPC188821 |
Remote Similarity | 0.6939 | NPC176199 |
Remote Similarity | 0.6939 | NPC215795 |
Remote Similarity | 0.6932 | NPC473930 |
Remote Similarity | 0.6927 | NPC169433 |
Remote Similarity | 0.6915 | NPC469762 |
Remote Similarity | 0.6915 | NPC321708 |
Remote Similarity | 0.6902 | NPC21605 |
Remote Similarity | 0.6898 | NPC34844 |
Remote Similarity | 0.689 | NPC317701 |
Remote Similarity | 0.6889 | NPC312092 |
Remote Similarity | 0.6888 | NPC284775 |
Remote Similarity | 0.6885 | NPC470440 |
Remote Similarity | 0.6882 | NPC216713 |
Remote Similarity | 0.6882 | NPC470823 |
Remote Similarity | 0.6879 | NPC250361 |
Remote Similarity | 0.6878 | NPC293487 |
Remote Similarity | 0.6875 | NPC475450 |
Remote Similarity | 0.6868 | NPC20144 |
Remote Similarity | 0.6856 | NPC39092 |
Remote Similarity | 0.6845 | NPC141926 |
Remote Similarity | 0.6827 | NPC303820 |
Remote Similarity | 0.6827 | NPC23420 |
Remote Similarity | 0.6827 | NPC106771 |
Remote Similarity | 0.6827 | NPC205254 |
Remote Similarity | 0.6822 | NPC54981 |
Remote Similarity | 0.6818 | NPC22079 |
Remote Similarity | 0.6816 | NPC94752 |
Remote Similarity | 0.6814 | NPC324149 |
Remote Similarity | 0.6812 | NPC474389 |
Remote Similarity | 0.68 | NPC473762 |
Remote Similarity | 0.68 | NPC267078 |
Remote Similarity | 0.68 | NPC935 |
Remote Similarity | 0.68 | NPC472294 |
Remote Similarity | 0.6798 | NPC95783 |
Remote Similarity | 0.6794 | NPC94211 |
Remote Similarity | 0.6794 | NPC475935 |
Remote Similarity | 0.6794 | NPC52909 |
Remote Similarity | 0.6789 | NPC477591 |
Remote Similarity | 0.6788 | NPC49954 |
Remote Similarity | 0.6788 | NPC478183 |
Remote Similarity | 0.6788 | NPC160105 |
Remote Similarity | 0.6788 | NPC474561 |
Remote Similarity | 0.6786 | NPC69843 |
Remote Similarity | 0.6786 | NPC297034 |
Remote Similarity | 0.6786 | NPC280297 |
Remote Similarity | 0.6782 | NPC17059 |
Remote Similarity | 0.678 | NPC304203 |
Remote Similarity | 0.6779 | NPC268744 |
Remote Similarity | 0.6779 | NPC201266 |
Remote Similarity | 0.6779 | NPC220797 |
Remote Similarity | 0.6779 | NPC474318 |
Remote Similarity | 0.6779 | NPC153123 |
Remote Similarity | 0.6779 | NPC475914 |
Remote Similarity | 0.6777 | NPC473376 |
Remote Similarity | 0.6774 | NPC470732 |
Remote Similarity | 0.6774 | NPC470731 |
Remote Similarity | 0.6772 | NPC51054 |
Remote Similarity | 0.6771 | NPC311276 |
Remote Similarity | 0.677 | NPC474357 |
Remote Similarity | 0.6765 | NPC476460 |
Remote Similarity | 0.6761 | NPC473587 |
Remote Similarity | 0.6756 | NPC470323 |
Remote Similarity | 0.6754 | NPC279918 |
Molecular Weight   | 432.24 |
ALogP   | 0.1985 |
MLogP   | 3.44 |
XLogP   | 4.608 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 52.46 |
RO5 Violation   | 0 |