Drug ID:   | NPD2580 |
Drug Name:   | R-1065 |
Molecular Formula:   | C17H22N2 |
Canonical SMILES:   | C[C@@H](Cn1ccc2c1c1cc(C)ccc1C2(C)C)N |
Standard InCHI:   | InChI=1S/C17H22N2/c1-11-5-6-14-13(9-11)16-15(17(14,3)4)7-8-19(16)10-12(2)18/h5-9,12H,10,18H2,1-4H3/t12-/m0/s1 |
Standard InCHIKey:   | IPIHGDDHIVDPOJ-LBPRGKRZSA-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 | 0.8354 | NPC41257 |
Intermediate Similarity | 0.8333 | NPC73767 |
Intermediate Similarity | 0.8291 | NPC286427 |
Intermediate Similarity | 0.8278 | NPC469780 |
Intermediate Similarity | 0.8278 | NPC469784 |
Intermediate Similarity | 0.8278 | NPC469767 |
Intermediate Similarity | 0.8278 | NPC469761 |
Intermediate Similarity | 0.8278 | NPC469783 |
Intermediate Similarity | 0.8278 | NPC469768 |
Intermediate Similarity | 0.8278 | NPC469779 |
Intermediate Similarity | 0.8239 | NPC56765 |
Intermediate Similarity | 0.8239 | NPC206819 |
Intermediate Similarity | 0.8239 | NPC318065 |
Intermediate Similarity | 0.8224 | NPC469766 |
Intermediate Similarity | 0.8212 | NPC110126 |
Intermediate Similarity | 0.82 | NPC150259 |
Intermediate Similarity | 0.82 | NPC84911 |
Intermediate Similarity | 0.8199 | NPC90723 |
Intermediate Similarity | 0.8133 | NPC29886 |
Intermediate Similarity | 0.8133 | NPC96102 |
Intermediate Similarity | 0.8133 | NPC261195 |
Intermediate Similarity | 0.8079 | NPC105127 |
Intermediate Similarity | 0.7975 | NPC53947 |
Intermediate Similarity | 0.7975 | NPC40070 |
Intermediate Similarity | 0.7963 | NPC44773 |
Intermediate Similarity | 0.7963 | NPC215584 |
Intermediate Similarity | 0.7949 | NPC314372 |
Intermediate Similarity | 0.7935 | NPC190296 |
Intermediate Similarity | 0.7935 | NPC20144 |
Intermediate Similarity | 0.7922 | NPC279081 |
Intermediate Similarity | 0.7911 | NPC321911 |
Intermediate Similarity | 0.7898 | NPC288838 |
Intermediate Similarity | 0.7888 | NPC51054 |
Intermediate Similarity | 0.7867 | NPC82295 |
Intermediate Similarity | 0.7862 | NPC33421 |
Intermediate Similarity | 0.7862 | NPC24678 |
Intermediate Similarity | 0.7862 | NPC105818 |
Intermediate Similarity | 0.7848 | NPC201380 |
Intermediate Similarity | 0.7848 | NPC469811 |
Intermediate Similarity | 0.7848 | NPC179787 |
Intermediate Similarity | 0.7834 | NPC86288 |
Intermediate Similarity | 0.7812 | NPC470233 |
Intermediate Similarity | 0.7806 | NPC230002 |
Intermediate Similarity | 0.7785 | NPC63545 |
Intermediate Similarity | 0.7784 | NPC194411 |
Intermediate Similarity | 0.7778 | NPC218268 |
Intermediate Similarity | 0.7778 | NPC325252 |
Intermediate Similarity | 0.7764 | NPC200214 |
Intermediate Similarity | 0.7764 | NPC469763 |
Intermediate Similarity | 0.7764 | NPC469760 |
Intermediate Similarity | 0.7764 | NPC325903 |
Intermediate Similarity | 0.7764 | NPC469786 |
Intermediate Similarity | 0.7764 | NPC469765 |
Intermediate Similarity | 0.7764 | NPC259644 |
Intermediate Similarity | 0.7764 | NPC73952 |
Intermediate Similarity | 0.7764 | NPC25008 |
Intermediate Similarity | 0.7736 | NPC471957 |
Intermediate Similarity | 0.7727 | NPC314102 |
Intermediate Similarity | 0.7727 | NPC251722 |
Intermediate Similarity | 0.7722 | NPC159856 |
Intermediate Similarity | 0.7716 | NPC75540 |
Intermediate Similarity | 0.7716 | NPC212376 |
Intermediate Similarity | 0.7716 | NPC211572 |
Intermediate Similarity | 0.7716 | NPC80597 |
Intermediate Similarity | 0.7716 | NPC70922 |
Intermediate Similarity | 0.7712 | NPC198988 |
Intermediate Similarity | 0.7692 | NPC2949 |
Intermediate Similarity | 0.7682 | NPC282398 |
Intermediate Similarity | 0.7673 | NPC143872 |
Intermediate Similarity | 0.7647 | NPC37423 |
Intermediate Similarity | 0.7647 | NPC275305 |
Intermediate Similarity | 0.7635 | NPC27740 |
Intermediate Similarity | 0.7628 | NPC104483 |
Intermediate Similarity | 0.7628 | NPC88097 |
Intermediate Similarity | 0.7625 | NPC470111 |
Intermediate Similarity | 0.7622 | NPC216643 |
Intermediate Similarity | 0.7619 | NPC201700 |
Intermediate Similarity | 0.7616 | NPC215795 |
Intermediate Similarity | 0.7616 | NPC176199 |
Intermediate Similarity | 0.7607 | NPC34844 |
Intermediate Similarity | 0.7593 | NPC470823 |
Intermediate Similarity | 0.759 | NPC470203 |
Intermediate Similarity | 0.7576 | NPC135141 |
Intermediate Similarity | 0.7576 | NPC92796 |
Intermediate Similarity | 0.7564 | NPC169433 |
Intermediate Similarity | 0.7561 | NPC469785 |
Intermediate Similarity | 0.7558 | NPC68354 |
Intermediate Similarity | 0.7551 | NPC265605 |
Intermediate Similarity | 0.7551 | NPC182570 |
Intermediate Similarity | 0.7551 | NPC48564 |
Intermediate Similarity | 0.7546 | NPC141926 |
Intermediate Similarity | 0.7546 | NPC138842 |
Intermediate Similarity | 0.7545 | NPC317105 |
Intermediate Similarity | 0.7542 | NPC314058 |
Intermediate Similarity | 0.7542 | NPC316359 |
Intermediate Similarity | 0.7542 | NPC315617 |
Intermediate Similarity | 0.7542 | NPC316018 |
Intermediate Similarity | 0.7532 | NPC63157 |
Intermediate Similarity | 0.7532 | NPC473868 |
Intermediate Similarity | 0.753 | NPC470204 |
Intermediate Similarity | 0.7516 | NPC475450 |
Intermediate Similarity | 0.7515 | NPC469762 |
Intermediate Similarity | 0.7515 | NPC236711 |
Intermediate Similarity | 0.7515 | NPC129721 |
Intermediate Similarity | 0.75 | NPC280852 |
Intermediate Similarity | 0.75 | NPC476297 |
Intermediate Similarity | 0.75 | NPC476219 |
Intermediate Similarity | 0.7485 | NPC216713 |
Intermediate Similarity | 0.7471 | NPC314919 |
Intermediate Similarity | 0.7468 | NPC59084 |
Intermediate Similarity | 0.7457 | NPC151939 |
Intermediate Similarity | 0.7456 | NPC474561 |
Intermediate Similarity | 0.7456 | NPC160105 |
Intermediate Similarity | 0.7456 | NPC49954 |
Intermediate Similarity | 0.7451 | NPC22079 |
Intermediate Similarity | 0.745 | NPC46358 |
Intermediate Similarity | 0.744 | NPC478182 |
Intermediate Similarity | 0.744 | NPC194640 |
Intermediate Similarity | 0.744 | NPC311276 |
Intermediate Similarity | 0.7425 | NPC122141 |
Intermediate Similarity | 0.7407 | NPC21605 |
Intermediate Similarity | 0.7407 | NPC477134 |
Intermediate Similarity | 0.7405 | NPC312092 |
Intermediate Similarity | 0.7399 | NPC474958 |
Intermediate Similarity | 0.7397 | NPC240136 |
Intermediate Similarity | 0.7397 | NPC297486 |
Intermediate Similarity | 0.7397 | NPC471402 |
Intermediate Similarity | 0.7391 | NPC204141 |
Intermediate Similarity | 0.7391 | NPC285731 |
Intermediate Similarity | 0.7386 | NPC473587 |
Intermediate Similarity | 0.7381 | NPC282231 |
Intermediate Similarity | 0.7371 | NPC16659 |
Intermediate Similarity | 0.7371 | NPC300688 |
Intermediate Similarity | 0.7365 | NPC477591 |
Intermediate Similarity | 0.7365 | NPC221786 |
Intermediate Similarity | 0.7365 | NPC474880 |
Intermediate Similarity | 0.7365 | NPC475990 |
Intermediate Similarity | 0.7362 | NPC2272 |
Intermediate Similarity | 0.7358 | NPC115611 |
Intermediate Similarity | 0.7353 | NPC49217 |
Intermediate Similarity | 0.7351 | NPC245244 |
Intermediate Similarity | 0.7351 | NPC166424 |
Intermediate Similarity | 0.7351 | NPC146373 |
Intermediate Similarity | 0.7349 | NPC476464 |
Intermediate Similarity | 0.7347 | NPC143603 |
Intermediate Similarity | 0.7347 | NPC91958 |
Intermediate Similarity | 0.7338 | NPC475428 |
Intermediate Similarity | 0.7337 | NPC40779 |
Intermediate Similarity | 0.7337 | NPC478184 |
Intermediate Similarity | 0.7326 | NPC82331 |
Intermediate Similarity | 0.7321 | NPC279918 |
Intermediate Similarity | 0.732 | NPC473762 |
Intermediate Similarity | 0.732 | NPC89490 |
Intermediate Similarity | 0.7314 | NPC265710 |
Intermediate Similarity | 0.7314 | NPC11126 |
Intermediate Similarity | 0.7314 | NPC213468 |
Intermediate Similarity | 0.731 | NPC63751 |
Intermediate Similarity | 0.7296 | NPC32002 |
Intermediate Similarity | 0.7296 | NPC315348 |
Intermediate Similarity | 0.7296 | NPC316811 |
Intermediate Similarity | 0.729 | NPC179365 |
Intermediate Similarity | 0.7289 | NPC38736 |
Intermediate Similarity | 0.7284 | NPC470440 |
Intermediate Similarity | 0.7283 | NPC314603 |
Intermediate Similarity | 0.7278 | NPC225018 |
Intermediate Similarity | 0.7273 | NPC475090 |
Intermediate Similarity | 0.7273 | NPC329896 |
Intermediate Similarity | 0.7273 | NPC475105 |
Intermediate Similarity | 0.7267 | NPC41174 |
Intermediate Similarity | 0.7262 | NPC293487 |
Intermediate Similarity | 0.7257 | NPC240088 |
Intermediate Similarity | 0.7257 | NPC473380 |
Intermediate Similarity | 0.7256 | NPC187951 |
Intermediate Similarity | 0.7256 | NPC37548 |
Intermediate Similarity | 0.7247 | NPC228835 |
Intermediate Similarity | 0.7244 | NPC473930 |
Intermediate Similarity | 0.7239 | NPC316069 |
Intermediate Similarity | 0.7238 | NPC95783 |
Intermediate Similarity | 0.7235 | NPC265100 |
Intermediate Similarity | 0.7235 | NPC472587 |
Intermediate Similarity | 0.7235 | NPC149265 |
Intermediate Similarity | 0.7225 | NPC201634 |
Intermediate Similarity | 0.7222 | NPC317030 |
Intermediate Similarity | 0.7222 | NPC204565 |
Intermediate Similarity | 0.7219 | NPC81229 |
Intermediate Similarity | 0.7219 | NPC255229 |
Intermediate Similarity | 0.7219 | NPC131718 |
Intermediate Similarity | 0.7219 | NPC229173 |
Intermediate Similarity | 0.7211 | NPC476566 |
Intermediate Similarity | 0.7205 | NPC476454 |
Intermediate Similarity | 0.7193 | NPC274229 |
Intermediate Similarity | 0.719 | NPC250361 |
Intermediate Similarity | 0.7189 | NPC229332 |
Intermediate Similarity | 0.7184 | NPC477611 |
Intermediate Similarity | 0.7184 | NPC313791 |
Intermediate Similarity | 0.7182 | NPC65215 |
Intermediate Similarity | 0.7182 | NPC213629 |
Intermediate Similarity | 0.7182 | NPC173028 |
Intermediate Similarity | 0.7178 | NPC469525 |
Intermediate Similarity | 0.7175 | NPC477042 |
TTD   | DIB002145 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 254.18 |
ALogP   | 0.832 |
MLogP   | 3.11 |
XLogP   | 4.69 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 7 |
TPSA   | 30.95 |
RO5 Violation   | 0 |