Drug ID:   | NPD4374 |
Drug Name:   | |
Molecular Formula:   | C21H20N4 |
Canonical SMILES:   | [nH]1ccc(=Nc2ccc(cc2)NCCc2c[nH]c3c2cccc3)cc1 |
Standard InCHI:   | InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25) |
Standard InCHIKey:   | CEGSUKYESLWKJP-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 |
---|---|---|
High Similarity | 0.922 | NPC469780 |
High Similarity | 0.922 | NPC469767 |
High Similarity | 0.922 | NPC469779 |
High Similarity | 0.922 | NPC469783 |
High Similarity | 0.922 | NPC469761 |
High Similarity | 0.922 | NPC469784 |
High Similarity | 0.922 | NPC469768 |
High Similarity | 0.9209 | NPC96102 |
High Similarity | 0.9167 | NPC143872 |
High Similarity | 0.9167 | NPC288838 |
High Similarity | 0.9155 | NPC469766 |
High Similarity | 0.9149 | NPC73767 |
High Similarity | 0.9143 | NPC105127 |
High Similarity | 0.9143 | NPC84911 |
High Similarity | 0.911 | NPC53947 |
High Similarity | 0.9071 | NPC29886 |
High Similarity | 0.9071 | NPC261195 |
High Similarity | 0.9014 | NPC110126 |
High Similarity | 0.9 | NPC318065 |
High Similarity | 0.9 | NPC206819 |
High Similarity | 0.8986 | NPC325903 |
High Similarity | 0.8951 | NPC279081 |
High Similarity | 0.8933 | NPC216643 |
High Similarity | 0.8921 | NPC82295 |
High Similarity | 0.8844 | NPC469811 |
High Similarity | 0.8836 | NPC314372 |
High Similarity | 0.8828 | NPC190296 |
High Similarity | 0.8819 | NPC230002 |
High Similarity | 0.8816 | NPC122141 |
High Similarity | 0.8808 | NPC286427 |
High Similarity | 0.8784 | NPC321911 |
High Similarity | 0.8776 | NPC63545 |
High Similarity | 0.8774 | NPC63751 |
High Similarity | 0.875 | NPC56765 |
High Similarity | 0.875 | NPC135141 |
High Similarity | 0.875 | NPC41257 |
High Similarity | 0.875 | NPC92796 |
High Similarity | 0.8725 | NPC105818 |
High Similarity | 0.8725 | NPC24678 |
High Similarity | 0.8716 | NPC179787 |
High Similarity | 0.8716 | NPC201380 |
High Similarity | 0.8714 | NPC22079 |
High Similarity | 0.8707 | NPC159856 |
High Similarity | 0.8667 | NPC470233 |
High Similarity | 0.8636 | NPC470203 |
High Similarity | 0.8611 | NPC125746 |
High Similarity | 0.8609 | NPC469760 |
High Similarity | 0.8609 | NPC259644 |
High Similarity | 0.8609 | NPC469765 |
High Similarity | 0.8609 | NPC469763 |
High Similarity | 0.8609 | NPC469786 |
High Similarity | 0.8609 | NPC25008 |
High Similarity | 0.8609 | NPC73952 |
High Similarity | 0.8599 | NPC194411 |
High Similarity | 0.8591 | NPC471957 |
High Similarity | 0.8581 | NPC317105 |
High Similarity | 0.8571 | NPC470204 |
High Similarity | 0.8571 | NPC44773 |
High Similarity | 0.8571 | NPC215584 |
High Similarity | 0.8562 | NPC59269 |
High Similarity | 0.8561 | NPC250361 |
High Similarity | 0.8553 | NPC75540 |
High Similarity | 0.8553 | NPC212376 |
High Similarity | 0.8553 | NPC70922 |
High Similarity | 0.8553 | NPC211572 |
High Similarity | 0.8553 | NPC80597 |
High Similarity | 0.8521 | NPC475450 |
Intermediate Similarity | 0.8497 | NPC469785 |
Intermediate Similarity | 0.8487 | NPC200214 |
Intermediate Similarity | 0.8483 | NPC251722 |
Intermediate Similarity | 0.8483 | NPC314102 |
Intermediate Similarity | 0.8471 | NPC474561 |
Intermediate Similarity | 0.8471 | NPC49954 |
Intermediate Similarity | 0.8462 | NPC473930 |
Intermediate Similarity | 0.8452 | NPC279918 |
Intermediate Similarity | 0.8442 | NPC469762 |
Intermediate Similarity | 0.844 | NPC473762 |
Intermediate Similarity | 0.8438 | NPC275305 |
Intermediate Similarity | 0.8438 | NPC37423 |
Intermediate Similarity | 0.8421 | NPC216713 |
Intermediate Similarity | 0.8421 | NPC470823 |
Intermediate Similarity | 0.8414 | NPC218268 |
Intermediate Similarity | 0.8414 | NPC325252 |
Intermediate Similarity | 0.8408 | NPC280864 |
Intermediate Similarity | 0.8408 | NPC17751 |
Intermediate Similarity | 0.8397 | NPC282231 |
Intermediate Similarity | 0.8387 | NPC475990 |
Intermediate Similarity | 0.838 | NPC473587 |
Intermediate Similarity | 0.8375 | NPC477611 |
Intermediate Similarity | 0.8367 | NPC88097 |
Intermediate Similarity | 0.8366 | NPC141926 |
Intermediate Similarity | 0.8356 | NPC150259 |
Intermediate Similarity | 0.8345 | NPC198988 |
Intermediate Similarity | 0.8344 | NPC90723 |
Intermediate Similarity | 0.8333 | NPC68354 |
Intermediate Similarity | 0.8323 | NPC236711 |
Intermediate Similarity | 0.8322 | NPC475428 |
Intermediate Similarity | 0.8312 | NPC34844 |
Intermediate Similarity | 0.8311 | NPC59084 |
Intermediate Similarity | 0.8311 | NPC2949 |
Intermediate Similarity | 0.8282 | NPC215795 |
Intermediate Similarity | 0.8282 | NPC176199 |
Intermediate Similarity | 0.828 | NPC225018 |
Intermediate Similarity | 0.8272 | NPC280852 |
Intermediate Similarity | 0.8264 | NPC179365 |
Intermediate Similarity | 0.8255 | NPC473868 |
Intermediate Similarity | 0.8255 | NPC63157 |
Intermediate Similarity | 0.8253 | NPC99939 |
Intermediate Similarity | 0.8253 | NPC308931 |
Intermediate Similarity | 0.8253 | NPC15102 |
Intermediate Similarity | 0.8239 | NPC54988 |
Intermediate Similarity | 0.8239 | NPC160105 |
Intermediate Similarity | 0.8228 | NPC311276 |
Intermediate Similarity | 0.8228 | NPC194640 |
Intermediate Similarity | 0.8212 | NPC204141 |
Intermediate Similarity | 0.8188 | NPC115611 |
Intermediate Similarity | 0.8187 | NPC201700 |
Intermediate Similarity | 0.8158 | NPC316069 |
Intermediate Similarity | 0.8153 | NPC221786 |
Intermediate Similarity | 0.8153 | NPC474880 |
Intermediate Similarity | 0.8143 | NPC41174 |
Intermediate Similarity | 0.8141 | NPC51054 |
Intermediate Similarity | 0.8121 | NPC312092 |
Intermediate Similarity | 0.8117 | NPC33421 |
Intermediate Similarity | 0.8117 | NPC40070 |
Intermediate Similarity | 0.8113 | NPC40779 |
Intermediate Similarity | 0.811 | NPC248454 |
Intermediate Similarity | 0.8105 | NPC21605 |
Intermediate Similarity | 0.8101 | NPC131718 |
Intermediate Similarity | 0.8086 | NPC470498 |
Intermediate Similarity | 0.8085 | NPC46358 |
Intermediate Similarity | 0.8063 | NPC274229 |
Intermediate Similarity | 0.8054 | NPC169433 |
Intermediate Similarity | 0.8052 | NPC37548 |
Intermediate Similarity | 0.8049 | NPC474958 |
Intermediate Similarity | 0.8038 | NPC230869 |
Intermediate Similarity | 0.8037 | NPC314603 |
Intermediate Similarity | 0.8026 | NPC242556 |
Intermediate Similarity | 0.8012 | NPC314919 |
Intermediate Similarity | 0.8012 | NPC49217 |
Intermediate Similarity | 0.8 | NPC284775 |
Intermediate Similarity | 0.8 | NPC151939 |
Intermediate Similarity | 0.7988 | NPC280297 |
Intermediate Similarity | 0.7987 | NPC470111 |
Intermediate Similarity | 0.7987 | NPC229173 |
Intermediate Similarity | 0.7975 | NPC82331 |
Intermediate Similarity | 0.7964 | NPC307191 |
Intermediate Similarity | 0.7961 | NPC20144 |
Intermediate Similarity | 0.7952 | NPC11126 |
Intermediate Similarity | 0.7947 | NPC284635 |
Intermediate Similarity | 0.7935 | NPC2272 |
Intermediate Similarity | 0.7917 | NPC163055 |
Intermediate Similarity | 0.7914 | NPC97343 |
Intermediate Similarity | 0.7904 | NPC300688 |
Intermediate Similarity | 0.7902 | NPC27740 |
Intermediate Similarity | 0.7898 | NPC232798 |
Intermediate Similarity | 0.7891 | NPC101165 |
Intermediate Similarity | 0.7888 | NPC102423 |
Intermediate Similarity | 0.7888 | NPC149265 |
Intermediate Similarity | 0.7888 | NPC478184 |
Intermediate Similarity | 0.7888 | NPC478182 |
Intermediate Similarity | 0.7882 | NPC94752 |
Intermediate Similarity | 0.7879 | NPC471579 |
Intermediate Similarity | 0.7871 | NPC477134 |
Intermediate Similarity | 0.787 | NPC228835 |
Intermediate Similarity | 0.7857 | NPC470440 |
Intermediate Similarity | 0.7848 | NPC470507 |
Intermediate Similarity | 0.7848 | NPC38736 |
Intermediate Similarity | 0.7848 | NPC476219 |
Intermediate Similarity | 0.7844 | NPC213468 |
Intermediate Similarity | 0.7823 | NPC282398 |
Intermediate Similarity | 0.7821 | NPC187951 |
Intermediate Similarity | 0.7821 | NPC124005 |
Intermediate Similarity | 0.7812 | NPC293487 |
Intermediate Similarity | 0.7799 | NPC285469 |
Intermediate Similarity | 0.7798 | NPC16659 |
Intermediate Similarity | 0.7791 | NPC321708 |
Intermediate Similarity | 0.7771 | NPC148592 |
Intermediate Similarity | 0.7746 | NPC231536 |
Intermediate Similarity | 0.7744 | NPC78020 |
Intermediate Similarity | 0.7742 | NPC285731 |
Intermediate Similarity | 0.7738 | NPC265710 |
Intermediate Similarity | 0.7736 | NPC476297 |
Intermediate Similarity | 0.7733 | NPC17059 |
Intermediate Similarity | 0.773 | NPC42372 |
Intermediate Similarity | 0.773 | NPC54102 |
Intermediate Similarity | 0.773 | NPC91958 |
Intermediate Similarity | 0.773 | NPC162689 |
Intermediate Similarity | 0.7724 | NPC146373 |
Intermediate Similarity | 0.7724 | NPC245244 |
Intermediate Similarity | 0.7724 | NPC166424 |
Intermediate Similarity | 0.7711 | NPC313791 |
Intermediate Similarity | 0.7697 | NPC474897 |
Intermediate Similarity | 0.7688 | NPC476464 |
Intermediate Similarity | 0.7683 | NPC478183 |
Intermediate Similarity | 0.7679 | NPC473380 |
Intermediate Similarity | 0.7679 | NPC145885 |
Intermediate Similarity | 0.7679 | NPC240088 |
Intermediate Similarity | 0.7679 | NPC84827 |
Intermediate Similarity | 0.7679 | NPC14113 |
TTD   | DNCL002133 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 11609586 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 328.17 |
ALogP   | -1.4194 |
MLogP   | 3.33 |
XLogP   | 4.789 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 52.21 |
RO5 Violation   | 0 |