Drug ID:   | NPD6771 |
Drug Name:   | UR-12460 |
Molecular Formula:   | C27H29N5O |
Canonical SMILES:   | N#CC(c1cccnc1C)N1CCN(CC1)C(=O)CNC(c1ccccc1)c1ccccc1 |
Standard InCHI:   | InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3 |
Standard InCHIKey:   | RJKFZZBPTCGMAY-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.7852 | NPC166424 |
Intermediate Similarity | 0.7852 | NPC245244 |
Intermediate Similarity | 0.7852 | NPC146373 |
Intermediate Similarity | 0.7784 | NPC478184 |
Intermediate Similarity | 0.7784 | NPC94752 |
Intermediate Similarity | 0.7784 | NPC478182 |
Intermediate Similarity | 0.7778 | NPC40070 |
Intermediate Similarity | 0.7756 | NPC251722 |
Intermediate Similarity | 0.7756 | NPC314102 |
Intermediate Similarity | 0.7643 | NPC65408 |
Intermediate Similarity | 0.764 | NPC470440 |
Intermediate Similarity | 0.7627 | NPC308931 |
Intermediate Similarity | 0.7627 | NPC99939 |
Intermediate Similarity | 0.7622 | NPC470233 |
Intermediate Similarity | 0.7616 | NPC161861 |
Intermediate Similarity | 0.7605 | NPC293487 |
Intermediate Similarity | 0.7588 | NPC56233 |
Intermediate Similarity | 0.7543 | NPC11126 |
Intermediate Similarity | 0.7529 | NPC280852 |
Intermediate Similarity | 0.75 | NPC16659 |
Intermediate Similarity | 0.7485 | NPC478183 |
Intermediate Similarity | 0.7484 | NPC69914 |
Intermediate Similarity | 0.7472 | NPC467063 |
Intermediate Similarity | 0.7472 | NPC228835 |
Intermediate Similarity | 0.747 | NPC200214 |
Intermediate Similarity | 0.747 | NPC325903 |
Intermediate Similarity | 0.7468 | NPC89490 |
Intermediate Similarity | 0.7443 | NPC265710 |
Intermediate Similarity | 0.744 | NPC167635 |
Intermediate Similarity | 0.744 | NPC193740 |
Intermediate Similarity | 0.7439 | NPC477974 |
Intermediate Similarity | 0.7436 | NPC101165 |
Intermediate Similarity | 0.7436 | NPC256893 |
Intermediate Similarity | 0.7434 | NPC476322 |
Intermediate Similarity | 0.7434 | NPC27740 |
Intermediate Similarity | 0.7421 | NPC150259 |
Intermediate Similarity | 0.7419 | NPC475090 |
Intermediate Similarity | 0.7419 | NPC475105 |
Intermediate Similarity | 0.7419 | NPC329896 |
Intermediate Similarity | 0.7419 | NPC476131 |
Intermediate Similarity | 0.7412 | NPC478185 |
Intermediate Similarity | 0.7412 | NPC194881 |
Intermediate Similarity | 0.7407 | NPC20144 |
Intermediate Similarity | 0.7399 | NPC91895 |
Intermediate Similarity | 0.7399 | NPC116961 |
Intermediate Similarity | 0.7396 | NPC56765 |
Intermediate Similarity | 0.7396 | NPC221786 |
Intermediate Similarity | 0.7396 | NPC474880 |
Intermediate Similarity | 0.7396 | NPC475990 |
Intermediate Similarity | 0.7394 | NPC321911 |
Intermediate Similarity | 0.7391 | NPC279081 |
Intermediate Similarity | 0.7386 | NPC240088 |
Intermediate Similarity | 0.7386 | NPC473380 |
Intermediate Similarity | 0.7356 | NPC201634 |
Intermediate Similarity | 0.7351 | NPC182570 |
Intermediate Similarity | 0.7351 | NPC265605 |
Intermediate Similarity | 0.7351 | NPC48564 |
Intermediate Similarity | 0.7333 | NPC469811 |
Intermediate Similarity | 0.7333 | NPC133003 |
Intermediate Similarity | 0.7333 | NPC201380 |
Intermediate Similarity | 0.7333 | NPC179787 |
Intermediate Similarity | 0.7329 | NPC110126 |
Intermediate Similarity | 0.7329 | NPC316811 |
Intermediate Similarity | 0.7329 | NPC315348 |
Intermediate Similarity | 0.7329 | NPC88097 |
Intermediate Similarity | 0.7329 | NPC73767 |
Intermediate Similarity | 0.7329 | NPC32002 |
Intermediate Similarity | 0.7325 | NPC471322 |
Intermediate Similarity | 0.7321 | NPC476219 |
Intermediate Similarity | 0.7317 | NPC314372 |
Intermediate Similarity | 0.7315 | NPC240136 |
Intermediate Similarity | 0.7315 | NPC297486 |
Intermediate Similarity | 0.7315 | NPC471402 |
Intermediate Similarity | 0.7308 | NPC213629 |
Intermediate Similarity | 0.7301 | NPC190296 |
Intermediate Similarity | 0.7299 | NPC32534 |
Intermediate Similarity | 0.7293 | NPC141612 |
Intermediate Similarity | 0.7293 | NPC17273 |
Intermediate Similarity | 0.7293 | NPC135601 |
Intermediate Similarity | 0.7288 | NPC157583 |
Intermediate Similarity | 0.7284 | NPC469761 |
Intermediate Similarity | 0.7284 | NPC469783 |
Intermediate Similarity | 0.7284 | NPC469780 |
Intermediate Similarity | 0.7284 | NPC469767 |
Intermediate Similarity | 0.7284 | NPC230002 |
Intermediate Similarity | 0.7284 | NPC469768 |
Intermediate Similarity | 0.7284 | NPC469784 |
Intermediate Similarity | 0.7284 | NPC469779 |
Intermediate Similarity | 0.7283 | NPC216550 |
Intermediate Similarity | 0.7278 | NPC476464 |
Intermediate Similarity | 0.7273 | NPC63545 |
Intermediate Similarity | 0.7267 | NPC21174 |
Intermediate Similarity | 0.7267 | NPC271797 |
Intermediate Similarity | 0.7267 | NPC91958 |
Intermediate Similarity | 0.7267 | NPC317105 |
Intermediate Similarity | 0.7263 | NPC317701 |
Intermediate Similarity | 0.7255 | NPC290094 |
Intermediate Similarity | 0.7255 | NPC46358 |
Intermediate Similarity | 0.7253 | NPC17059 |
Intermediate Similarity | 0.7251 | NPC229173 |
Intermediate Similarity | 0.7246 | NPC53947 |
Intermediate Similarity | 0.7246 | NPC24678 |
Intermediate Similarity | 0.7246 | NPC105818 |
Intermediate Similarity | 0.7239 | NPC469766 |
Intermediate Similarity | 0.7235 | NPC469897 |
Intermediate Similarity | 0.7229 | NPC470111 |
Intermediate Similarity | 0.7213 | NPC103119 |
Intermediate Similarity | 0.7212 | NPC86288 |
Intermediate Similarity | 0.7212 | NPC467188 |
Intermediate Similarity | 0.7209 | NPC470203 |
Intermediate Similarity | 0.7209 | NPC225018 |
Intermediate Similarity | 0.7208 | NPC470731 |
Intermediate Similarity | 0.7205 | NPC105127 |
Intermediate Similarity | 0.7205 | NPC84911 |
Intermediate Similarity | 0.7202 | NPC472260 |
Intermediate Similarity | 0.72 | NPC194411 |
Intermediate Similarity | 0.7193 | NPC135141 |
Intermediate Similarity | 0.7193 | NPC206819 |
Intermediate Similarity | 0.7193 | NPC92796 |
Intermediate Similarity | 0.7193 | NPC41257 |
Intermediate Similarity | 0.7193 | NPC318065 |
Intermediate Similarity | 0.7191 | NPC237188 |
Intermediate Similarity | 0.719 | NPC329825 |
Intermediate Similarity | 0.7182 | NPC165495 |
Intermediate Similarity | 0.7182 | NPC477003 |
Intermediate Similarity | 0.7181 | NPC34837 |
Intermediate Similarity | 0.7179 | NPC471313 |
Intermediate Similarity | 0.7179 | NPC471311 |
Intermediate Similarity | 0.7175 | NPC469938 |
Intermediate Similarity | 0.7169 | NPC288838 |
Intermediate Similarity | 0.7168 | NPC476446 |
Intermediate Similarity | 0.7168 | NPC469813 |
Intermediate Similarity | 0.7168 | NPC78375 |
Intermediate Similarity | 0.716 | NPC281094 |
Intermediate Similarity | 0.716 | NPC73952 |
Intermediate Similarity | 0.716 | NPC469760 |
Intermediate Similarity | 0.716 | NPC469786 |
Intermediate Similarity | 0.716 | NPC169433 |
Intermediate Similarity | 0.716 | NPC469765 |
Intermediate Similarity | 0.716 | NPC259644 |
Intermediate Similarity | 0.716 | NPC25008 |
Intermediate Similarity | 0.716 | NPC469763 |
Intermediate Similarity | 0.7152 | NPC282398 |
Intermediate Similarity | 0.7151 | NPC470204 |
Intermediate Similarity | 0.7151 | NPC122141 |
Intermediate Similarity | 0.7151 | NPC12649 |
Intermediate Similarity | 0.7143 | NPC325252 |
Intermediate Similarity | 0.7143 | NPC63751 |
Intermediate Similarity | 0.7143 | NPC261195 |
Intermediate Similarity | 0.7143 | NPC29886 |
Intermediate Similarity | 0.7143 | NPC96102 |
Intermediate Similarity | 0.7135 | NPC236711 |
Intermediate Similarity | 0.7135 | NPC473763 |
Intermediate Similarity | 0.7135 | NPC286427 |
Intermediate Similarity | 0.7135 | NPC117244 |
Intermediate Similarity | 0.7129 | NPC476817 |
Intermediate Similarity | 0.7127 | NPC470205 |
Intermediate Similarity | 0.7126 | NPC21605 |
Intermediate Similarity | 0.7118 | NPC80597 |
Intermediate Similarity | 0.7118 | NPC75540 |
Intermediate Similarity | 0.7118 | NPC70922 |
Intermediate Similarity | 0.7118 | NPC212376 |
Intermediate Similarity | 0.7118 | NPC211572 |
Intermediate Similarity | 0.7115 | NPC169625 |
Intermediate Similarity | 0.7115 | NPC202957 |
Intermediate Similarity | 0.7108 | NPC159856 |
Intermediate Similarity | 0.709 | NPC265576 |
Intermediate Similarity | 0.709 | NPC171317 |
Intermediate Similarity | 0.7081 | NPC231536 |
Intermediate Similarity | 0.7081 | NPC198988 |
Intermediate Similarity | 0.7079 | NPC471579 |
Intermediate Similarity | 0.7079 | NPC37423 |
Intermediate Similarity | 0.7079 | NPC275305 |
Intermediate Similarity | 0.7079 | NPC327095 |
Intermediate Similarity | 0.7079 | NPC312942 |
Intermediate Similarity | 0.7076 | NPC51054 |
Intermediate Similarity | 0.7072 | NPC191415 |
Intermediate Similarity | 0.7066 | NPC478186 |
Intermediate Similarity | 0.7059 | NPC138842 |
Intermediate Similarity | 0.7059 | NPC251391 |
Intermediate Similarity | 0.7056 | NPC248462 |
Intermediate Similarity | 0.7053 | NPC220797 |
Intermediate Similarity | 0.7053 | NPC474318 |
Intermediate Similarity | 0.7053 | NPC475914 |
Intermediate Similarity | 0.7053 | NPC268744 |
Intermediate Similarity | 0.7053 | NPC153123 |
Intermediate Similarity | 0.7053 | NPC201266 |
Intermediate Similarity | 0.7052 | NPC44773 |
Intermediate Similarity | 0.7052 | NPC215584 |
Intermediate Similarity | 0.7052 | NPC81229 |
Intermediate Similarity | 0.7052 | NPC255229 |
Intermediate Similarity | 0.7049 | NPC15102 |
Intermediate Similarity | 0.7044 | NPC40455 |
Intermediate Similarity | 0.7043 | NPC476460 |
Intermediate Similarity | 0.7041 | NPC473878 |
Intermediate Similarity | 0.7039 | NPC143603 |
Intermediate Similarity | 0.7039 | NPC474958 |
Intermediate Similarity | 0.7035 | NPC216643 |
Intermediate Similarity | 0.7035 | NPC129721 |
Intermediate Similarity | 0.703 | NPC63157 |
TTD   | DIB003894 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 439.24 |
ALogP   | -0.9307 |
MLogP   | 3.77 |
XLogP   | 5.606 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 72.26 |
RO5 Violation   | 1 |