Drug ID:   | NPD3847 |
Drug Name:   | satigrel |
Molecular Formula:   | C20H19NO4 |
Canonical SMILES:   | COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC |
Standard InCHI:   | InChI=1S/C20H19NO4/c1-24-17-8-3-14(4-9-17)20(16(13-21)7-12-19(22)23)15-5-10-18(25-2)11-6-15/h3-6,8-11H,7,12H2,1-2H3,(H,22,23) |
Standard InCHIKey:   | GRVCTHTXJDYIHB-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 |
---|---|---|
High Similarity | 0.8644 | NPC51345 |
Intermediate Similarity | 0.8448 | NPC234639 |
Intermediate Similarity | 0.8348 | NPC113457 |
Intermediate Similarity | 0.8333 | NPC296526 |
Intermediate Similarity | 0.8319 | NPC109241 |
Intermediate Similarity | 0.8291 | NPC474272 |
Intermediate Similarity | 0.8264 | NPC19290 |
Intermediate Similarity | 0.8211 | NPC264976 |
Intermediate Similarity | 0.819 | NPC1065 |
Intermediate Similarity | 0.8175 | NPC473942 |
Intermediate Similarity | 0.811 | NPC89630 |
Intermediate Similarity | 0.8051 | NPC201959 |
Intermediate Similarity | 0.8051 | NPC75440 |
Intermediate Similarity | 0.8 | NPC2596 |
Intermediate Similarity | 0.7984 | NPC205502 |
Intermediate Similarity | 0.7969 | NPC111088 |
Intermediate Similarity | 0.7949 | NPC473855 |
Intermediate Similarity | 0.7934 | NPC199462 |
Intermediate Similarity | 0.7931 | NPC298224 |
Intermediate Similarity | 0.7917 | NPC473809 |
Intermediate Similarity | 0.7917 | NPC183700 |
Intermediate Similarity | 0.7917 | NPC63345 |
Intermediate Similarity | 0.7907 | NPC53305 |
Intermediate Similarity | 0.7907 | NPC257589 |
Intermediate Similarity | 0.7903 | NPC469954 |
Intermediate Similarity | 0.7869 | NPC35344 |
Intermediate Similarity | 0.7869 | NPC141003 |
Intermediate Similarity | 0.7863 | NPC38209 |
Intermediate Similarity | 0.7863 | NPC2518 |
Intermediate Similarity | 0.7863 | NPC109637 |
Intermediate Similarity | 0.7846 | NPC92207 |
Intermediate Similarity | 0.7846 | NPC127937 |
Intermediate Similarity | 0.7845 | NPC300166 |
Intermediate Similarity | 0.784 | NPC293424 |
Intermediate Similarity | 0.7833 | NPC79543 |
Intermediate Similarity | 0.7833 | NPC259554 |
Intermediate Similarity | 0.7826 | NPC100870 |
Intermediate Similarity | 0.7823 | NPC128249 |
Intermediate Similarity | 0.782 | NPC470392 |
Intermediate Similarity | 0.7803 | NPC241354 |
Intermediate Similarity | 0.7797 | NPC238115 |
Intermediate Similarity | 0.7797 | NPC470393 |
Intermediate Similarity | 0.7786 | NPC223807 |
Intermediate Similarity | 0.7778 | NPC5310 |
Intermediate Similarity | 0.7778 | NPC300776 |
Intermediate Similarity | 0.7778 | NPC176814 |
Intermediate Similarity | 0.7778 | NPC4982 |
Intermediate Similarity | 0.7778 | NPC68779 |
Intermediate Similarity | 0.7778 | NPC43275 |
Intermediate Similarity | 0.7769 | NPC280767 |
Intermediate Similarity | 0.7752 | NPC14141 |
Intermediate Similarity | 0.775 | NPC31274 |
Intermediate Similarity | 0.775 | NPC206341 |
Intermediate Similarity | 0.7742 | NPC322358 |
Intermediate Similarity | 0.7734 | NPC194416 |
Intermediate Similarity | 0.7734 | NPC251259 |
Intermediate Similarity | 0.7734 | NPC177291 |
Intermediate Similarity | 0.7731 | NPC188677 |
Intermediate Similarity | 0.7731 | NPC326447 |
Intermediate Similarity | 0.7727 | NPC219923 |
Intermediate Similarity | 0.7727 | NPC226661 |
Intermediate Similarity | 0.7721 | NPC113295 |
Intermediate Similarity | 0.7717 | NPC474874 |
Intermediate Similarity | 0.7717 | NPC31314 |
Intermediate Similarity | 0.7717 | NPC193193 |
Intermediate Similarity | 0.7717 | NPC321133 |
Intermediate Similarity | 0.7712 | NPC8931 |
Intermediate Similarity | 0.7712 | NPC474603 |
Intermediate Similarity | 0.7712 | NPC283546 |
Intermediate Similarity | 0.7712 | NPC261573 |
Intermediate Similarity | 0.7712 | NPC12987 |
Intermediate Similarity | 0.7712 | NPC38079 |
Intermediate Similarity | 0.7712 | NPC108875 |
Intermediate Similarity | 0.7712 | NPC120693 |
Intermediate Similarity | 0.771 | NPC303680 |
Intermediate Similarity | 0.771 | NPC84076 |
Intermediate Similarity | 0.771 | NPC90128 |
Intermediate Similarity | 0.771 | NPC474476 |
Intermediate Similarity | 0.771 | NPC120225 |
Intermediate Similarity | 0.771 | NPC213552 |
Intermediate Similarity | 0.7698 | NPC471033 |
Intermediate Similarity | 0.7698 | NPC470626 |
Intermediate Similarity | 0.7698 | NPC311091 |
Intermediate Similarity | 0.7698 | NPC474214 |
Intermediate Similarity | 0.7698 | NPC474040 |
Intermediate Similarity | 0.7692 | NPC307425 |
Intermediate Similarity | 0.768 | NPC33717 |
Intermediate Similarity | 0.768 | NPC229147 |
Intermediate Similarity | 0.768 | NPC85292 |
Intermediate Similarity | 0.768 | NPC54507 |
Intermediate Similarity | 0.7669 | NPC304622 |
Intermediate Similarity | 0.7667 | NPC260952 |
Intermediate Similarity | 0.7667 | NPC157473 |
Intermediate Similarity | 0.7667 | NPC151530 |
Intermediate Similarity | 0.7664 | NPC90431 |
Intermediate Similarity | 0.7661 | NPC114144 |
Intermediate Similarity | 0.7661 | NPC235250 |
Intermediate Similarity | 0.7656 | NPC131868 |
Intermediate Similarity | 0.7656 | NPC471877 |
Intermediate Similarity | 0.7652 | NPC5018 |
Intermediate Similarity | 0.7652 | NPC123722 |
Intermediate Similarity | 0.7652 | NPC276466 |
Intermediate Similarity | 0.7652 | NPC123228 |
Intermediate Similarity | 0.7652 | NPC121104 |
Intermediate Similarity | 0.7652 | NPC151167 |
Intermediate Similarity | 0.7647 | NPC127676 |
Intermediate Similarity | 0.7647 | NPC154899 |
Intermediate Similarity | 0.7647 | NPC473393 |
Intermediate Similarity | 0.7647 | NPC233396 |
Intermediate Similarity | 0.7647 | NPC227255 |
Intermediate Similarity | 0.7638 | NPC474320 |
Intermediate Similarity | 0.7638 | NPC61779 |
Intermediate Similarity | 0.7638 | NPC234956 |
Intermediate Similarity | 0.7634 | NPC289459 |
Intermediate Similarity | 0.7627 | NPC179686 |
Intermediate Similarity | 0.7623 | NPC25067 |
Intermediate Similarity | 0.7623 | NPC231251 |
Intermediate Similarity | 0.7623 | NPC475852 |
Intermediate Similarity | 0.7623 | NPC88868 |
Intermediate Similarity | 0.7619 | NPC474933 |
Intermediate Similarity | 0.7619 | NPC323948 |
Intermediate Similarity | 0.7619 | NPC183154 |
Intermediate Similarity | 0.7619 | NPC293619 |
Intermediate Similarity | 0.7619 | NPC263754 |
Intermediate Similarity | 0.7615 | NPC244876 |
Intermediate Similarity | 0.7615 | NPC163083 |
Intermediate Similarity | 0.7615 | NPC470887 |
Intermediate Similarity | 0.7612 | NPC137427 |
Intermediate Similarity | 0.7612 | NPC275724 |
Intermediate Similarity | 0.7612 | NPC123196 |
Intermediate Similarity | 0.7612 | NPC311419 |
Intermediate Similarity | 0.7612 | NPC215941 |
Intermediate Similarity | 0.7612 | NPC2989 |
Intermediate Similarity | 0.7612 | NPC475102 |
Intermediate Similarity | 0.7612 | NPC244246 |
Intermediate Similarity | 0.7612 | NPC65935 |
Intermediate Similarity | 0.7612 | NPC319282 |
Intermediate Similarity | 0.7611 | NPC321956 |
Intermediate Similarity | 0.7607 | NPC107101 |
Intermediate Similarity | 0.7603 | NPC291837 |
Intermediate Similarity | 0.76 | NPC185541 |
Intermediate Similarity | 0.76 | NPC303370 |
Intermediate Similarity | 0.76 | NPC23402 |
Intermediate Similarity | 0.76 | NPC464 |
Intermediate Similarity | 0.7597 | NPC201777 |
Intermediate Similarity | 0.7594 | NPC478215 |
Intermediate Similarity | 0.7583 | NPC176971 |
Intermediate Similarity | 0.7583 | NPC135464 |
Intermediate Similarity | 0.7583 | NPC70843 |
Intermediate Similarity | 0.7583 | NPC92623 |
Intermediate Similarity | 0.7581 | NPC165106 |
Intermediate Similarity | 0.7578 | NPC41801 |
Intermediate Similarity | 0.7578 | NPC95614 |
Intermediate Similarity | 0.7578 | NPC242885 |
Intermediate Similarity | 0.7578 | NPC56214 |
Intermediate Similarity | 0.7578 | NPC227217 |
Intermediate Similarity | 0.7578 | NPC117780 |
Intermediate Similarity | 0.7578 | NPC165133 |
Intermediate Similarity | 0.7578 | NPC232316 |
Intermediate Similarity | 0.7576 | NPC179777 |
Intermediate Similarity | 0.7565 | NPC26244 |
Intermediate Similarity | 0.7561 | NPC166837 |
Intermediate Similarity | 0.7561 | NPC177576 |
Intermediate Similarity | 0.7559 | NPC277460 |
Intermediate Similarity | 0.7559 | NPC131118 |
Intermediate Similarity | 0.7557 | NPC221798 |
Intermediate Similarity | 0.7557 | NPC140521 |
Intermediate Similarity | 0.7557 | NPC246704 |
Intermediate Similarity | 0.7556 | NPC125153 |
Intermediate Similarity | 0.7541 | NPC471954 |
Intermediate Similarity | 0.7541 | NPC88141 |
Intermediate Similarity | 0.7541 | NPC75272 |
Intermediate Similarity | 0.754 | NPC141090 |
Intermediate Similarity | 0.7537 | NPC238309 |
Intermediate Similarity | 0.7537 | NPC83062 |
Intermediate Similarity | 0.7522 | NPC71853 |
Intermediate Similarity | 0.7521 | NPC171843 |
Intermediate Similarity | 0.7521 | NPC245561 |
Intermediate Similarity | 0.7519 | NPC198798 |
Intermediate Similarity | 0.7519 | NPC122359 |
Intermediate Similarity | 0.7519 | NPC207613 |
Intermediate Similarity | 0.7519 | NPC78061 |
Intermediate Similarity | 0.7519 | NPC83279 |
Intermediate Similarity | 0.7519 | NPC159987 |
Intermediate Similarity | 0.75 | NPC128730 |
Intermediate Similarity | 0.75 | NPC71903 |
Intermediate Similarity | 0.75 | NPC4164 |
Intermediate Similarity | 0.75 | NPC3221 |
Intermediate Similarity | 0.75 | NPC137416 |
Intermediate Similarity | 0.75 | NPC475009 |
Intermediate Similarity | 0.75 | NPC186097 |
Intermediate Similarity | 0.75 | NPC475008 |
Intermediate Similarity | 0.75 | NPC128348 |
Intermediate Similarity | 0.75 | NPC281298 |
Intermediate Similarity | 0.75 | NPC164236 |
Intermediate Similarity | 0.75 | NPC173608 |
Intermediate Similarity | 0.75 | NPC112192 |
Intermediate Similarity | 0.75 | NPC310338 |
Intermediate Similarity | 0.75 | NPC17693 |
Intermediate Similarity | 0.75 | NPC189106 |
TTD   | DIB004340 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 337.13 |
ALogP   | -0.1349 |
MLogP   | 3.11 |
XLogP   | 3.795 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 79.55 |
RO5 Violation   | 0 |