Drug ID:   | NPD7564 |
Drug Name:   | CGP-49823 |
Molecular Formula:   | C31H33N3O |
Canonical SMILES:   | Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccccc1)NCc1ccnc2c1cccc2 |
Standard InCHI:   | InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1 |
Standard InCHIKey:   | WQZUOBIIPDZRJP-WUFINQPMSA-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 | 0.8222 | NPC17273 |
Intermediate Similarity | 0.8222 | NPC135601 |
Intermediate Similarity | 0.8222 | NPC141612 |
Intermediate Similarity | 0.8172 | NPC34837 |
Intermediate Similarity | 0.8136 | NPC157583 |
Intermediate Similarity | 0.8132 | NPC103119 |
Intermediate Similarity | 0.8066 | NPC308931 |
Intermediate Similarity | 0.8066 | NPC133003 |
Intermediate Similarity | 0.8066 | NPC99939 |
Intermediate Similarity | 0.8056 | NPC470205 |
Intermediate Similarity | 0.8043 | NPC476460 |
Intermediate Similarity | 0.8034 | NPC237188 |
Intermediate Similarity | 0.8011 | NPC467063 |
Intermediate Similarity | 0.8011 | NPC477003 |
Intermediate Similarity | 0.8 | NPC216550 |
Intermediate Similarity | 0.7958 | NPC317701 |
Intermediate Similarity | 0.7933 | NPC284775 |
Intermediate Similarity | 0.7912 | NPC21429 |
Intermediate Similarity | 0.7861 | NPC304203 |
Intermediate Similarity | 0.7841 | NPC56233 |
Intermediate Similarity | 0.7841 | NPC114637 |
Intermediate Similarity | 0.7838 | NPC255909 |
Intermediate Similarity | 0.7829 | NPC478182 |
Intermediate Similarity | 0.7796 | NPC324091 |
Intermediate Similarity | 0.779 | NPC11126 |
Intermediate Similarity | 0.7766 | NPC326422 |
Intermediate Similarity | 0.7765 | NPC161861 |
Intermediate Similarity | 0.773 | NPC94752 |
Intermediate Similarity | 0.7727 | NPC153980 |
Intermediate Similarity | 0.7727 | NPC478184 |
Intermediate Similarity | 0.7727 | NPC6865 |
Intermediate Similarity | 0.7717 | NPC228835 |
Intermediate Similarity | 0.7705 | NPC191415 |
Intermediate Similarity | 0.7697 | NPC251722 |
Intermediate Similarity | 0.7697 | NPC314102 |
Intermediate Similarity | 0.7684 | NPC42372 |
Intermediate Similarity | 0.7684 | NPC128244 |
Intermediate Similarity | 0.7677 | NPC72956 |
Intermediate Similarity | 0.767 | NPC194881 |
Intermediate Similarity | 0.7657 | NPC293487 |
Intermediate Similarity | 0.7627 | NPC271797 |
Intermediate Similarity | 0.7627 | NPC21174 |
Intermediate Similarity | 0.7624 | NPC293216 |
Intermediate Similarity | 0.7619 | NPC471386 |
Intermediate Similarity | 0.7619 | NPC47190 |
Intermediate Similarity | 0.7619 | NPC272458 |
Intermediate Similarity | 0.7611 | NPC201634 |
Intermediate Similarity | 0.7568 | NPC102755 |
Intermediate Similarity | 0.7557 | NPC56765 |
Intermediate Similarity | 0.7552 | NPC167710 |
Intermediate Similarity | 0.755 | NPC471194 |
Intermediate Similarity | 0.755 | NPC471193 |
Intermediate Similarity | 0.7542 | NPC478183 |
Intermediate Similarity | 0.7537 | NPC477714 |
Intermediate Similarity | 0.7529 | NPC200214 |
Intermediate Similarity | 0.7528 | NPC265100 |
Intermediate Similarity | 0.7525 | NPC471192 |
Intermediate Similarity | 0.7514 | NPC40070 |
Intermediate Similarity | 0.75 | NPC17059 |
Intermediate Similarity | 0.75 | NPC70949 |
Intermediate Similarity | 0.7488 | NPC477715 |
Intermediate Similarity | 0.7487 | NPC300183 |
Intermediate Similarity | 0.7486 | NPC280852 |
Intermediate Similarity | 0.7485 | NPC470440 |
Intermediate Similarity | 0.7485 | NPC65408 |
Intermediate Similarity | 0.7474 | NPC475914 |
Intermediate Similarity | 0.7474 | NPC220797 |
Intermediate Similarity | 0.7474 | NPC474318 |
Intermediate Similarity | 0.7474 | NPC268744 |
Intermediate Similarity | 0.7474 | NPC153123 |
Intermediate Similarity | 0.7474 | NPC477004 |
Intermediate Similarity | 0.7474 | NPC201266 |
Intermediate Similarity | 0.7472 | NPC478185 |
Intermediate Similarity | 0.7472 | NPC242116 |
Intermediate Similarity | 0.7471 | NPC470233 |
Intermediate Similarity | 0.746 | NPC473666 |
Intermediate Similarity | 0.7458 | NPC80681 |
Intermediate Similarity | 0.7456 | NPC469783 |
Intermediate Similarity | 0.7456 | NPC469784 |
Intermediate Similarity | 0.7456 | NPC469768 |
Intermediate Similarity | 0.7456 | NPC469780 |
Intermediate Similarity | 0.7456 | NPC469767 |
Intermediate Similarity | 0.7456 | NPC469779 |
Intermediate Similarity | 0.7456 | NPC469761 |
Intermediate Similarity | 0.744 | NPC476817 |
Intermediate Similarity | 0.7436 | NPC166209 |
Intermediate Similarity | 0.7436 | NPC13456 |
Intermediate Similarity | 0.7436 | NPC77241 |
Intermediate Similarity | 0.7436 | NPC269203 |
Intermediate Similarity | 0.7432 | NPC469529 |
Intermediate Similarity | 0.7429 | NPC325903 |
Intermediate Similarity | 0.7419 | NPC470677 |
Intermediate Similarity | 0.7416 | NPC215584 |
Intermediate Similarity | 0.7416 | NPC44773 |
Intermediate Similarity | 0.7414 | NPC105818 |
Intermediate Similarity | 0.7414 | NPC53947 |
Intermediate Similarity | 0.7414 | NPC24678 |
Intermediate Similarity | 0.7412 | NPC469766 |
Intermediate Similarity | 0.7405 | NPC248462 |
Intermediate Similarity | 0.7405 | NPC213468 |
Intermediate Similarity | 0.7401 | NPC76982 |
Intermediate Similarity | 0.7401 | NPC167635 |
Intermediate Similarity | 0.7401 | NPC193740 |
Intermediate Similarity | 0.7396 | NPC110126 |
Intermediate Similarity | 0.7396 | NPC73767 |
Intermediate Similarity | 0.7384 | NPC314372 |
Intermediate Similarity | 0.7384 | NPC467188 |
Intermediate Similarity | 0.7371 | NPC227582 |
Intermediate Similarity | 0.7371 | NPC70406 |
Intermediate Similarity | 0.7368 | NPC190296 |
Intermediate Similarity | 0.7366 | NPC16659 |
Intermediate Similarity | 0.7366 | NPC477042 |
Intermediate Similarity | 0.7363 | NPC194411 |
Intermediate Similarity | 0.7363 | NPC32534 |
Intermediate Similarity | 0.7363 | NPC471943 |
Intermediate Similarity | 0.7363 | NPC91895 |
Intermediate Similarity | 0.736 | NPC92796 |
Intermediate Similarity | 0.736 | NPC41257 |
Intermediate Similarity | 0.736 | NPC221786 |
Intermediate Similarity | 0.736 | NPC318065 |
Intermediate Similarity | 0.736 | NPC328596 |
Intermediate Similarity | 0.736 | NPC328318 |
Intermediate Similarity | 0.736 | NPC206819 |
Intermediate Similarity | 0.736 | NPC135141 |
Intermediate Similarity | 0.736 | NPC474880 |
Intermediate Similarity | 0.736 | NPC475990 |
Intermediate Similarity | 0.7358 | NPC195239 |
Intermediate Similarity | 0.7358 | NPC157828 |
Intermediate Similarity | 0.7351 | NPC145885 |
Intermediate Similarity | 0.7351 | NPC14113 |
Intermediate Similarity | 0.7351 | NPC84827 |
Intermediate Similarity | 0.7341 | NPC288838 |
Intermediate Similarity | 0.7337 | NPC472064 |
Intermediate Similarity | 0.7337 | NPC169433 |
Intermediate Similarity | 0.733 | NPC251391 |
Intermediate Similarity | 0.733 | NPC469763 |
Intermediate Similarity | 0.733 | NPC469760 |
Intermediate Similarity | 0.733 | NPC73952 |
Intermediate Similarity | 0.733 | NPC469786 |
Intermediate Similarity | 0.733 | NPC469765 |
Intermediate Similarity | 0.733 | NPC259644 |
Intermediate Similarity | 0.733 | NPC25008 |
Intermediate Similarity | 0.732 | NPC11445 |
Intermediate Similarity | 0.7318 | NPC229173 |
Intermediate Similarity | 0.7312 | NPC265710 |
Intermediate Similarity | 0.7303 | NPC216643 |
Intermediate Similarity | 0.7299 | NPC21605 |
Intermediate Similarity | 0.7296 | NPC74413 |
Intermediate Similarity | 0.7292 | NPC473763 |
Intermediate Similarity | 0.7292 | NPC117244 |
Intermediate Similarity | 0.7288 | NPC70922 |
Intermediate Similarity | 0.7288 | NPC211572 |
Intermediate Similarity | 0.7288 | NPC80597 |
Intermediate Similarity | 0.7288 | NPC75540 |
Intermediate Similarity | 0.7288 | NPC212376 |
Intermediate Similarity | 0.7286 | NPC327592 |
Intermediate Similarity | 0.7286 | NPC88115 |
Intermediate Similarity | 0.7278 | NPC105127 |
Intermediate Similarity | 0.7278 | NPC84911 |
Intermediate Similarity | 0.7277 | NPC213629 |
Intermediate Similarity | 0.7277 | NPC321708 |
Intermediate Similarity | 0.7268 | NPC470731 |
Intermediate Similarity | 0.7268 | NPC294693 |
Intermediate Similarity | 0.7259 | NPC252338 |
Intermediate Similarity | 0.7258 | NPC240088 |
Intermediate Similarity | 0.7258 | NPC473380 |
Intermediate Similarity | 0.7257 | NPC321911 |
Intermediate Similarity | 0.7251 | NPC476491 |
Intermediate Similarity | 0.725 | NPC317373 |
Intermediate Similarity | 0.7247 | NPC476464 |
Intermediate Similarity | 0.7245 | NPC131887 |
Intermediate Similarity | 0.7245 | NPC474916 |
Intermediate Similarity | 0.7243 | NPC37423 |
Intermediate Similarity | 0.7243 | NPC275305 |
Intermediate Similarity | 0.7239 | NPC166424 |
Intermediate Similarity | 0.7239 | NPC146373 |
Intermediate Similarity | 0.7239 | NPC245244 |
Intermediate Similarity | 0.7238 | NPC317105 |
Intermediate Similarity | 0.7238 | NPC90723 |
Intermediate Similarity | 0.7231 | NPC245916 |
Intermediate Similarity | 0.7231 | NPC102592 |
Intermediate Similarity | 0.7231 | NPC79356 |
Intermediate Similarity | 0.7225 | NPC312942 |
Intermediate Similarity | 0.7225 | NPC327095 |
Intermediate Similarity | 0.722 | NPC478157 |
Intermediate Similarity | 0.7219 | NPC96102 |
Intermediate Similarity | 0.7219 | NPC29886 |
Intermediate Similarity | 0.7219 | NPC261195 |
Intermediate Similarity | 0.7219 | NPC12649 |
Intermediate Similarity | 0.7216 | NPC473878 |
Intermediate Similarity | 0.7214 | NPC54420 |
Intermediate Similarity | 0.7213 | NPC63751 |
Intermediate Similarity | 0.7208 | NPC237414 |
Intermediate Similarity | 0.7207 | NPC286427 |
Intermediate Similarity | 0.7206 | NPC75634 |
Intermediate Similarity | 0.7204 | NPC151635 |
Intermediate Similarity | 0.7204 | NPC267885 |
Intermediate Similarity | 0.72 | NPC201380 |
Intermediate Similarity | 0.72 | NPC469811 |
Intermediate Similarity | 0.72 | NPC105811 |
TTD   | DIB005136 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 463.26 |
ALogP   | -0.3624 |
MLogP   | 4.43 |
XLogP   | 9.633 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 45.23 |
RO5 Violation   | 1 |