Drug ID:   | NPD6242 |
Drug Name:   | BIMG80 |
Molecular Formula:   | C25H27FN2O2 |
Canonical SMILES:   | COc1ccc2c(c1)c(c[nH]2)CC1=CCCN(C1)CCCC(=O)c1ccc(cc1)F |
Standard InCHI:   | InChI=1S/C25H27FN2O2/c1-30-22-10-11-24-23(15-22)20(16-27-24)14-18-4-2-12-28(17-18)13-3-5-25(29)19-6-8-21(26)9-7-19/h4,6-11,15-16,27H,2-3,5,12-14,17H2,1H3 |
Standard InCHIKey:   | CIPFPNCFILKTBF-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 | 0.8667 | NPC92111 |
High Similarity | 0.8615 | NPC76748 |
High Similarity | 0.8579 | NPC307963 |
High Similarity | 0.8564 | NPC296527 |
Intermediate Similarity | 0.8419 | NPC157931 |
Intermediate Similarity | 0.8406 | NPC471304 |
Intermediate Similarity | 0.839 | NPC45190 |
Intermediate Similarity | 0.839 | NPC300156 |
Intermediate Similarity | 0.8349 | NPC74360 |
Intermediate Similarity | 0.8326 | NPC101350 |
Intermediate Similarity | 0.831 | NPC276657 |
Intermediate Similarity | 0.8308 | NPC251090 |
Intermediate Similarity | 0.8281 | NPC235685 |
Intermediate Similarity | 0.8249 | NPC478078 |
Intermediate Similarity | 0.8238 | NPC219087 |
Intermediate Similarity | 0.8235 | NPC176538 |
Intermediate Similarity | 0.823 | NPC470020 |
Intermediate Similarity | 0.8221 | NPC82548 |
Intermediate Similarity | 0.8221 | NPC171787 |
Intermediate Similarity | 0.8214 | NPC176127 |
Intermediate Similarity | 0.8199 | NPC266931 |
Intermediate Similarity | 0.8194 | NPC122436 |
Intermediate Similarity | 0.819 | NPC208284 |
Intermediate Similarity | 0.8186 | NPC280799 |
Intermediate Similarity | 0.8164 | NPC285558 |
Intermediate Similarity | 0.8131 | NPC96321 |
Intermediate Similarity | 0.8117 | NPC15801 |
Intermediate Similarity | 0.81 | NPC49547 |
Intermediate Similarity | 0.8086 | NPC193238 |
Intermediate Similarity | 0.8069 | NPC99666 |
Intermediate Similarity | 0.8058 | NPC213308 |
Intermediate Similarity | 0.8056 | NPC472099 |
Intermediate Similarity | 0.8048 | NPC476465 |
Intermediate Similarity | 0.8037 | NPC470018 |
Intermediate Similarity | 0.8027 | NPC39370 |
Intermediate Similarity | 0.802 | NPC138370 |
Intermediate Similarity | 0.8018 | NPC473186 |
Intermediate Similarity | 0.8018 | NPC207686 |
Intermediate Similarity | 0.8 | NPC257851 |
Intermediate Similarity | 0.8 | NPC171171 |
Intermediate Similarity | 0.8 | NPC74575 |
Intermediate Similarity | 0.7991 | NPC477549 |
Intermediate Similarity | 0.7971 | NPC315491 |
Intermediate Similarity | 0.7971 | NPC45459 |
Intermediate Similarity | 0.7964 | NPC471762 |
Intermediate Similarity | 0.7963 | NPC46561 |
Intermediate Similarity | 0.795 | NPC314002 |
Intermediate Similarity | 0.7944 | NPC236668 |
Intermediate Similarity | 0.7937 | NPC196718 |
Intermediate Similarity | 0.7936 | NPC60621 |
Intermediate Similarity | 0.7923 | NPC74413 |
Intermediate Similarity | 0.7915 | NPC249583 |
Intermediate Similarity | 0.7915 | NPC4687 |
Intermediate Similarity | 0.7915 | NPC321428 |
Intermediate Similarity | 0.7913 | NPC156704 |
Intermediate Similarity | 0.7907 | NPC146976 |
Intermediate Similarity | 0.79 | NPC204717 |
Intermediate Similarity | 0.7892 | NPC260434 |
Intermediate Similarity | 0.789 | NPC323969 |
Intermediate Similarity | 0.7885 | NPC329793 |
Intermediate Similarity | 0.7879 | NPC91868 |
Intermediate Similarity | 0.7879 | NPC63971 |
Intermediate Similarity | 0.7864 | NPC13880 |
Intermediate Similarity | 0.7864 | NPC322482 |
Intermediate Similarity | 0.786 | NPC39500 |
Intermediate Similarity | 0.7857 | NPC102593 |
Intermediate Similarity | 0.785 | NPC187501 |
Intermediate Similarity | 0.785 | NPC220765 |
Intermediate Similarity | 0.783 | NPC53534 |
Intermediate Similarity | 0.7826 | NPC77555 |
Intermediate Similarity | 0.7826 | NPC208522 |
Intermediate Similarity | 0.7814 | NPC316981 |
Intermediate Similarity | 0.781 | NPC260900 |
Intermediate Similarity | 0.7803 | NPC66777 |
Intermediate Similarity | 0.7803 | NPC194740 |
Intermediate Similarity | 0.7788 | NPC152768 |
Intermediate Similarity | 0.7788 | NPC148183 |
Intermediate Similarity | 0.7788 | NPC170114 |
Intermediate Similarity | 0.7773 | NPC148889 |
Intermediate Similarity | 0.7773 | NPC198503 |
Intermediate Similarity | 0.7767 | NPC87413 |
Intermediate Similarity | 0.7764 | NPC216369 |
Intermediate Similarity | 0.7762 | NPC232727 |
Intermediate Similarity | 0.7757 | NPC174758 |
Intermediate Similarity | 0.7757 | NPC174672 |
Intermediate Similarity | 0.7746 | NPC88008 |
Intermediate Similarity | 0.7746 | NPC183777 |
Intermediate Similarity | 0.7742 | NPC470549 |
Intermediate Similarity | 0.774 | NPC227582 |
Intermediate Similarity | 0.7738 | NPC144452 |
Intermediate Similarity | 0.7736 | NPC475070 |
Intermediate Similarity | 0.7731 | NPC310211 |
Intermediate Similarity | 0.7731 | NPC308137 |
Intermediate Similarity | 0.7731 | NPC472098 |
Intermediate Similarity | 0.7729 | NPC276517 |
Intermediate Similarity | 0.7727 | NPC225279 |
Intermediate Similarity | 0.7723 | NPC84478 |
Intermediate Similarity | 0.7723 | NPC311906 |
Intermediate Similarity | 0.7721 | NPC167860 |
Intermediate Similarity | 0.7721 | NPC123976 |
Intermediate Similarity | 0.7717 | NPC264285 |
Intermediate Similarity | 0.7717 | NPC184408 |
Intermediate Similarity | 0.7717 | NPC473041 |
Intermediate Similarity | 0.7709 | NPC253675 |
Intermediate Similarity | 0.7706 | NPC36405 |
Intermediate Similarity | 0.7703 | NPC67288 |
Intermediate Similarity | 0.7699 | NPC474192 |
Intermediate Similarity | 0.7699 | NPC475720 |
Intermediate Similarity | 0.7689 | NPC162484 |
Intermediate Similarity | 0.7689 | NPC245816 |
Intermediate Similarity | 0.7689 | NPC475774 |
Intermediate Similarity | 0.7689 | NPC223427 |
Intermediate Similarity | 0.7689 | NPC476138 |
Intermediate Similarity | 0.7685 | NPC9894 |
Intermediate Similarity | 0.7682 | NPC208084 |
Intermediate Similarity | 0.7679 | NPC478083 |
Intermediate Similarity | 0.7674 | NPC61038 |
Intermediate Similarity | 0.7671 | NPC27041 |
Intermediate Similarity | 0.7671 | NPC169402 |
Intermediate Similarity | 0.7664 | NPC270918 |
Intermediate Similarity | 0.7661 | NPC116238 |
Intermediate Similarity | 0.7658 | NPC210434 |
Intermediate Similarity | 0.7658 | NPC216612 |
Intermediate Similarity | 0.7656 | NPC74153 |
Intermediate Similarity | 0.765 | NPC184964 |
Intermediate Similarity | 0.765 | NPC94157 |
Intermediate Similarity | 0.7647 | NPC150239 |
Intermediate Similarity | 0.7644 | NPC131017 |
Intermediate Similarity | 0.7642 | NPC6786 |
Intermediate Similarity | 0.7639 | NPC11464 |
Intermediate Similarity | 0.7637 | NPC303374 |
Intermediate Similarity | 0.7636 | NPC303658 |
Intermediate Similarity | 0.7635 | NPC152620 |
Intermediate Similarity | 0.763 | NPC252338 |
Intermediate Similarity | 0.763 | NPC19872 |
Intermediate Similarity | 0.763 | NPC315957 |
Intermediate Similarity | 0.7629 | NPC142385 |
Intermediate Similarity | 0.7628 | NPC287208 |
Intermediate Similarity | 0.7626 | NPC469928 |
Intermediate Similarity | 0.7621 | NPC154339 |
Intermediate Similarity | 0.7617 | NPC175602 |
Intermediate Similarity | 0.7602 | NPC193267 |
Intermediate Similarity | 0.7602 | NPC213530 |
Intermediate Similarity | 0.7598 | NPC470017 |
Intermediate Similarity | 0.7598 | NPC295228 |
Intermediate Similarity | 0.7597 | NPC78609 |
Intermediate Similarity | 0.7596 | NPC267343 |
Intermediate Similarity | 0.7591 | NPC469727 |
Intermediate Similarity | 0.7591 | NPC305984 |
Intermediate Similarity | 0.7589 | NPC21638 |
Intermediate Similarity | 0.7578 | NPC16352 |
Intermediate Similarity | 0.7577 | NPC474688 |
Intermediate Similarity | 0.7574 | NPC270515 |
Intermediate Similarity | 0.7571 | NPC473814 |
Intermediate Similarity | 0.7571 | NPC78767 |
Intermediate Similarity | 0.7569 | NPC26679 |
Intermediate Similarity | 0.7569 | NPC118940 |
Intermediate Similarity | 0.7566 | NPC274640 |
Intermediate Similarity | 0.7565 | NPC470022 |
Intermediate Similarity | 0.7564 | NPC178858 |
Intermediate Similarity | 0.7561 | NPC160381 |
Intermediate Similarity | 0.7559 | NPC211813 |
Intermediate Similarity | 0.7559 | NPC295898 |
Intermediate Similarity | 0.7558 | NPC5145 |
Intermediate Similarity | 0.7557 | NPC247803 |
Intermediate Similarity | 0.7547 | NPC329747 |
Intermediate Similarity | 0.7547 | NPC121772 |
Intermediate Similarity | 0.7546 | NPC39679 |
Intermediate Similarity | 0.7545 | NPC274982 |
Intermediate Similarity | 0.7542 | NPC26543 |
Intermediate Similarity | 0.7535 | NPC82053 |
Intermediate Similarity | 0.7534 | NPC478074 |
Intermediate Similarity | 0.7534 | NPC476287 |
Intermediate Similarity | 0.7534 | NPC207866 |
Intermediate Similarity | 0.7533 | NPC24019 |
Intermediate Similarity | 0.7533 | NPC278525 |
Intermediate Similarity | 0.7524 | NPC278434 |
Intermediate Similarity | 0.7512 | NPC282103 |
Intermediate Similarity | 0.7512 | NPC473821 |
Intermediate Similarity | 0.7512 | NPC185782 |
Intermediate Similarity | 0.7511 | NPC473540 |
Intermediate Similarity | 0.7511 | NPC179287 |
Intermediate Similarity | 0.7511 | NPC22481 |
Intermediate Similarity | 0.7511 | NPC478081 |
Intermediate Similarity | 0.7511 | NPC72905 |
Intermediate Similarity | 0.75 | NPC118228 |
Intermediate Similarity | 0.75 | NPC475816 |
Intermediate Similarity | 0.75 | NPC474412 |
Intermediate Similarity | 0.75 | NPC280272 |
Intermediate Similarity | 0.7489 | NPC240384 |
Intermediate Similarity | 0.7489 | NPC110182 |
Intermediate Similarity | 0.7489 | NPC264176 |
Intermediate Similarity | 0.7489 | NPC174760 |
Intermediate Similarity | 0.7488 | NPC32771 |
Intermediate Similarity | 0.7478 | NPC24370 |
Intermediate Similarity | 0.7478 | NPC97902 |
Intermediate Similarity | 0.7478 | NPC319232 |
Intermediate Similarity | 0.7476 | NPC93390 |
Intermediate Similarity | 0.7468 | NPC477066 |
Intermediate Similarity | 0.7467 | NPC469554 |
TTD   | DIB013117 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 406.21 |
ALogP   | -0.0211 |
MLogP   | 3.66 |
XLogP   | 3.801 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 45.33 |
RO5 Violation   | 0 |