Drug ID:   | NPD6203 |
Drug Name:   | |
Molecular Formula:   | C25H25N3O |
Canonical SMILES:   | OC(=NCc1c[nH]c2c1cccc2)[C@@H]1CCCN1Cc1cccc2c1cccc2 |
Standard InCHI:   | InChI=1S/C25H25N3O/c29-25(27-16-20-15-26-23-12-4-3-11-22(20)23)24-13-6-14-28(24)17-19-9-5-8-18-7-1-2-10-21(18)19/h1-5,7-12,15,24,26H,6,13-14,16-17H2,(H,27,29)/t24-/m0/s1 |
Standard InCHIKey:   | CUWTVICBYHBSOX-DEOSSOPVSA-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 | 0.9036 | NPC59269 |
High Similarity | 0.8941 | NPC15102 |
High Similarity | 0.8902 | NPC63751 |
High Similarity | 0.8765 | NPC92796 |
High Similarity | 0.8765 | NPC135141 |
High Similarity | 0.8623 | NPC194411 |
High Similarity | 0.8614 | NPC474561 |
High Similarity | 0.8614 | NPC49954 |
High Similarity | 0.8606 | NPC194640 |
High Similarity | 0.8598 | NPC279918 |
High Similarity | 0.8553 | NPC288838 |
High Similarity | 0.8545 | NPC282231 |
High Similarity | 0.8519 | NPC469765 |
High Similarity | 0.8519 | NPC25008 |
High Similarity | 0.8519 | NPC469786 |
High Similarity | 0.8519 | NPC259644 |
High Similarity | 0.8519 | NPC469760 |
High Similarity | 0.8519 | NPC469763 |
High Similarity | 0.8519 | NPC73952 |
High Similarity | 0.8509 | NPC53947 |
High Similarity | 0.8503 | NPC160105 |
Intermediate Similarity | 0.8491 | NPC314372 |
Intermediate Similarity | 0.848 | NPC68354 |
Intermediate Similarity | 0.8476 | NPC216643 |
Intermediate Similarity | 0.8471 | NPC37423 |
Intermediate Similarity | 0.8471 | NPC275305 |
Intermediate Similarity | 0.8466 | NPC321708 |
Intermediate Similarity | 0.8466 | NPC75540 |
Intermediate Similarity | 0.8466 | NPC211572 |
Intermediate Similarity | 0.8466 | NPC80597 |
Intermediate Similarity | 0.8466 | NPC212376 |
Intermediate Similarity | 0.8466 | NPC70922 |
Intermediate Similarity | 0.8415 | NPC469785 |
Intermediate Similarity | 0.8409 | NPC17059 |
Intermediate Similarity | 0.8393 | NPC54988 |
Intermediate Similarity | 0.8365 | NPC190296 |
Intermediate Similarity | 0.8364 | NPC469762 |
Intermediate Similarity | 0.8343 | NPC201700 |
Intermediate Similarity | 0.8333 | NPC233936 |
Intermediate Similarity | 0.8324 | NPC176199 |
Intermediate Similarity | 0.8324 | NPC215795 |
Intermediate Similarity | 0.8315 | NPC95783 |
Intermediate Similarity | 0.8313 | NPC206819 |
Intermediate Similarity | 0.8313 | NPC56765 |
Intermediate Similarity | 0.8313 | NPC318065 |
Intermediate Similarity | 0.8313 | NPC41257 |
Intermediate Similarity | 0.8306 | NPC303820 |
Intermediate Similarity | 0.8306 | NPC106771 |
Intermediate Similarity | 0.8306 | NPC23420 |
Intermediate Similarity | 0.8306 | NPC205254 |
Intermediate Similarity | 0.8304 | NPC314603 |
Intermediate Similarity | 0.8282 | NPC105818 |
Intermediate Similarity | 0.8282 | NPC24678 |
Intermediate Similarity | 0.8261 | NPC475935 |
Intermediate Similarity | 0.8261 | NPC159856 |
Intermediate Similarity | 0.8261 | NPC94211 |
Intermediate Similarity | 0.8261 | NPC52909 |
Intermediate Similarity | 0.8258 | NPC213629 |
Intermediate Similarity | 0.8249 | NPC474707 |
Intermediate Similarity | 0.8204 | NPC230869 |
Intermediate Similarity | 0.8202 | NPC204565 |
Intermediate Similarity | 0.8202 | NPC317030 |
Intermediate Similarity | 0.8191 | NPC314957 |
Intermediate Similarity | 0.8176 | NPC110126 |
Intermediate Similarity | 0.8176 | NPC73767 |
Intermediate Similarity | 0.8171 | NPC300688 |
Intermediate Similarity | 0.8166 | NPC317105 |
Intermediate Similarity | 0.8166 | NPC311276 |
Intermediate Similarity | 0.8165 | NPC105127 |
Intermediate Similarity | 0.8161 | NPC151939 |
Intermediate Similarity | 0.8161 | NPC248454 |
Intermediate Similarity | 0.8156 | NPC65215 |
Intermediate Similarity | 0.8156 | NPC173028 |
Intermediate Similarity | 0.8155 | NPC215584 |
Intermediate Similarity | 0.8155 | NPC44773 |
Intermediate Similarity | 0.8146 | NPC94752 |
Intermediate Similarity | 0.8144 | NPC286427 |
Intermediate Similarity | 0.8142 | NPC229332 |
Intermediate Similarity | 0.8125 | NPC469783 |
Intermediate Similarity | 0.8125 | NPC469767 |
Intermediate Similarity | 0.8125 | NPC469779 |
Intermediate Similarity | 0.8125 | NPC469768 |
Intermediate Similarity | 0.8125 | NPC469780 |
Intermediate Similarity | 0.8125 | NPC469784 |
Intermediate Similarity | 0.8125 | NPC469761 |
Intermediate Similarity | 0.8118 | NPC193761 |
Intermediate Similarity | 0.8101 | NPC96102 |
Intermediate Similarity | 0.8075 | NPC469766 |
Intermediate Similarity | 0.8072 | NPC325903 |
Intermediate Similarity | 0.8059 | NPC40779 |
Intermediate Similarity | 0.805 | NPC84911 |
Intermediate Similarity | 0.8049 | NPC471957 |
Intermediate Similarity | 0.8047 | NPC131718 |
Intermediate Similarity | 0.8046 | NPC203468 |
Intermediate Similarity | 0.8046 | NPC149155 |
Intermediate Similarity | 0.8046 | NPC110500 |
Intermediate Similarity | 0.8043 | NPC227582 |
Intermediate Similarity | 0.8042 | NPC166492 |
Intermediate Similarity | 0.8042 | NPC473362 |
Intermediate Similarity | 0.8041 | NPC477715 |
Intermediate Similarity | 0.8034 | NPC165495 |
Intermediate Similarity | 0.8034 | NPC228835 |
Intermediate Similarity | 0.8011 | NPC248041 |
Intermediate Similarity | 0.8011 | NPC283219 |
Intermediate Similarity | 0.8011 | NPC213468 |
Intermediate Similarity | 0.8011 | NPC126709 |
Intermediate Similarity | 0.8 | NPC477714 |
Intermediate Similarity | 0.8 | NPC267885 |
Intermediate Similarity | 0.8 | NPC265576 |
Intermediate Similarity | 0.8 | NPC16667 |
Intermediate Similarity | 0.7989 | NPC99939 |
Intermediate Similarity | 0.7989 | NPC308931 |
Intermediate Similarity | 0.7987 | NPC29886 |
Intermediate Similarity | 0.7987 | NPC261195 |
Intermediate Similarity | 0.7978 | NPC474177 |
Intermediate Similarity | 0.7978 | NPC163055 |
Intermediate Similarity | 0.7977 | NPC280548 |
Intermediate Similarity | 0.7976 | NPC285469 |
Intermediate Similarity | 0.7965 | NPC49217 |
Intermediate Similarity | 0.7955 | NPC145885 |
Intermediate Similarity | 0.7955 | NPC14113 |
Intermediate Similarity | 0.7955 | NPC84827 |
Intermediate Similarity | 0.7953 | NPC90723 |
Intermediate Similarity | 0.7943 | NPC189812 |
Intermediate Similarity | 0.7943 | NPC329688 |
Intermediate Similarity | 0.7935 | NPC133366 |
Intermediate Similarity | 0.7927 | NPC75726 |
Intermediate Similarity | 0.7927 | NPC31385 |
Intermediate Similarity | 0.7927 | NPC75634 |
Intermediate Similarity | 0.7927 | NPC110602 |
Intermediate Similarity | 0.7919 | NPC78020 |
Intermediate Similarity | 0.7917 | NPC207726 |
Intermediate Similarity | 0.7914 | NPC252338 |
Intermediate Similarity | 0.7911 | NPC473930 |
Intermediate Similarity | 0.791 | NPC11126 |
Intermediate Similarity | 0.7904 | NPC216713 |
Intermediate Similarity | 0.7903 | NPC473640 |
Intermediate Similarity | 0.7903 | NPC171317 |
Intermediate Similarity | 0.7901 | NPC279081 |
Intermediate Similarity | 0.7898 | NPC280852 |
Intermediate Similarity | 0.7886 | NPC477611 |
Intermediate Similarity | 0.7865 | NPC91179 |
Intermediate Similarity | 0.7861 | NPC293917 |
Intermediate Similarity | 0.7861 | NPC100321 |
Intermediate Similarity | 0.7857 | NPC200214 |
Intermediate Similarity | 0.7853 | NPC54420 |
Intermediate Similarity | 0.7849 | NPC102423 |
Intermediate Similarity | 0.7848 | NPC82295 |
Intermediate Similarity | 0.7846 | NPC478157 |
Intermediate Similarity | 0.7845 | NPC235684 |
Intermediate Similarity | 0.784 | NPC312092 |
Intermediate Similarity | 0.7831 | NPC469811 |
Intermediate Similarity | 0.7831 | NPC476073 |
Intermediate Similarity | 0.7824 | NPC129721 |
Intermediate Similarity | 0.7816 | NPC317430 |
Intermediate Similarity | 0.7811 | NPC38736 |
Intermediate Similarity | 0.7807 | NPC131887 |
Intermediate Similarity | 0.7798 | NPC470233 |
Intermediate Similarity | 0.7791 | NPC230002 |
Intermediate Similarity | 0.7784 | NPC321911 |
Intermediate Similarity | 0.7784 | NPC187951 |
Intermediate Similarity | 0.7784 | NPC37548 |
Intermediate Similarity | 0.7778 | NPC67056 |
Intermediate Similarity | 0.7778 | NPC475506 |
Intermediate Similarity | 0.7778 | NPC19679 |
Intermediate Similarity | 0.7772 | NPC478158 |
Intermediate Similarity | 0.7772 | NPC162860 |
Intermediate Similarity | 0.7771 | NPC63545 |
Intermediate Similarity | 0.7771 | NPC143872 |
Intermediate Similarity | 0.7765 | NPC51054 |
Intermediate Similarity | 0.7755 | NPC250835 |
Intermediate Similarity | 0.7753 | NPC284775 |
Intermediate Similarity | 0.7738 | NPC33421 |
Intermediate Similarity | 0.7737 | NPC155143 |
Intermediate Similarity | 0.7736 | NPC475450 |
Intermediate Similarity | 0.7735 | NPC472294 |
Intermediate Similarity | 0.773 | NPC477167 |
Intermediate Similarity | 0.773 | NPC316359 |
Intermediate Similarity | 0.773 | NPC304187 |
Intermediate Similarity | 0.773 | NPC473342 |
Intermediate Similarity | 0.773 | NPC99666 |
Intermediate Similarity | 0.773 | NPC315617 |
Intermediate Similarity | 0.773 | NPC477166 |
Intermediate Similarity | 0.7727 | NPC470498 |
Intermediate Similarity | 0.7725 | NPC179787 |
Intermediate Similarity | 0.7725 | NPC201380 |
Intermediate Similarity | 0.7708 | NPC475288 |
Intermediate Similarity | 0.7692 | NPC280290 |
Intermediate Similarity | 0.7688 | NPC304203 |
Intermediate Similarity | 0.7684 | NPC472123 |
Intermediate Similarity | 0.7684 | NPC313791 |
Intermediate Similarity | 0.768 | NPC48938 |
Intermediate Similarity | 0.7674 | NPC474880 |
Intermediate Similarity | 0.7674 | NPC475990 |
Intermediate Similarity | 0.7674 | NPC221786 |
Intermediate Similarity | 0.7672 | NPC74413 |
Intermediate Similarity | 0.7668 | NPC323927 |
Intermediate Similarity | 0.7667 | NPC314919 |
Intermediate Similarity | 0.7661 | NPC141353 |
Intermediate Similarity | 0.766 | NPC77555 |
TTD   | DIB006486 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 383.20 |
ALogP   | -1.4113 |
MLogP   | 3.77 |
XLogP   | 6.975 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 51.62 |
RO5 Violation   | 1 |