Drug ID:   | NPD2415 |
Drug Name:   | symakalim |
Molecular Formula:   | C17H17N3O4 |
Canonical SMILES:   | N#Cc1ccc2c(c1)C(Oc1ccc(=O)n(n1)C)C(C(O2)(C)C)O |
Standard InCHI:   | InChI=1S/C17H17N3O4/c1-17(2)16(22)15(23-13-6-7-14(21)20(3)19-13)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,22H,1-3H3 |
Standard InCHIKey:   | RIBYSHCVSQIIJE-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 | 0.7682 | NPC473993 |
Intermediate Similarity | 0.7658 | NPC312881 |
Intermediate Similarity | 0.7643 | NPC232246 |
Intermediate Similarity | 0.7643 | NPC153818 |
Intermediate Similarity | 0.761 | NPC195357 |
Intermediate Similarity | 0.761 | NPC152771 |
Intermediate Similarity | 0.761 | NPC287286 |
Intermediate Similarity | 0.7595 | NPC279573 |
Intermediate Similarity | 0.758 | NPC188380 |
Intermediate Similarity | 0.758 | NPC78746 |
Intermediate Similarity | 0.758 | NPC224543 |
Intermediate Similarity | 0.7532 | NPC225106 |
Intermediate Similarity | 0.7532 | NPC212124 |
Intermediate Similarity | 0.7532 | NPC184861 |
Intermediate Similarity | 0.7532 | NPC294456 |
Intermediate Similarity | 0.7532 | NPC281014 |
Intermediate Similarity | 0.7532 | NPC155963 |
Intermediate Similarity | 0.7516 | NPC472525 |
Intermediate Similarity | 0.7484 | NPC211110 |
Intermediate Similarity | 0.7484 | NPC151946 |
Intermediate Similarity | 0.7468 | NPC38099 |
Intermediate Similarity | 0.7468 | NPC26954 |
Intermediate Similarity | 0.7452 | NPC62366 |
Intermediate Similarity | 0.7452 | NPC180716 |
Intermediate Similarity | 0.7452 | NPC224475 |
Intermediate Similarity | 0.7452 | NPC213173 |
Intermediate Similarity | 0.7423 | NPC85624 |
Intermediate Similarity | 0.7423 | NPC469701 |
Intermediate Similarity | 0.7389 | NPC471910 |
Intermediate Similarity | 0.7389 | NPC133956 |
Intermediate Similarity | 0.7389 | NPC296624 |
Intermediate Similarity | 0.7389 | NPC318400 |
Intermediate Similarity | 0.7389 | NPC207002 |
Intermediate Similarity | 0.7389 | NPC167111 |
Intermediate Similarity | 0.7342 | NPC204353 |
Intermediate Similarity | 0.7342 | NPC84894 |
Intermediate Similarity | 0.7342 | NPC166672 |
Intermediate Similarity | 0.7342 | NPC198381 |
Intermediate Similarity | 0.7342 | NPC47163 |
Intermediate Similarity | 0.7342 | NPC164269 |
Intermediate Similarity | 0.7342 | NPC287182 |
Intermediate Similarity | 0.7342 | NPC127888 |
Intermediate Similarity | 0.7342 | NPC319859 |
Intermediate Similarity | 0.7342 | NPC267412 |
Intermediate Similarity | 0.7342 | NPC326600 |
Intermediate Similarity | 0.7342 | NPC18804 |
Intermediate Similarity | 0.7342 | NPC50896 |
Intermediate Similarity | 0.7342 | NPC195343 |
Intermediate Similarity | 0.7342 | NPC260265 |
Intermediate Similarity | 0.7342 | NPC74655 |
Intermediate Similarity | 0.7342 | NPC100986 |
Intermediate Similarity | 0.7333 | NPC87950 |
Intermediate Similarity | 0.7333 | NPC471764 |
Intermediate Similarity | 0.7333 | NPC296377 |
Intermediate Similarity | 0.7296 | NPC33986 |
Intermediate Similarity | 0.7296 | NPC471909 |
Intermediate Similarity | 0.7296 | NPC281241 |
Intermediate Similarity | 0.7296 | NPC471625 |
Intermediate Similarity | 0.7296 | NPC472424 |
Intermediate Similarity | 0.7296 | NPC86892 |
Intermediate Similarity | 0.7289 | NPC169510 |
Intermediate Similarity | 0.7278 | NPC31849 |
Intermediate Similarity | 0.7261 | NPC29734 |
Intermediate Similarity | 0.7261 | NPC103799 |
Intermediate Similarity | 0.7256 | NPC471824 |
Intermediate Similarity | 0.725 | NPC476455 |
Intermediate Similarity | 0.725 | NPC283019 |
Intermediate Similarity | 0.725 | NPC128529 |
Intermediate Similarity | 0.725 | NPC177281 |
Intermediate Similarity | 0.725 | NPC149320 |
Intermediate Similarity | 0.725 | NPC55615 |
Intermediate Similarity | 0.725 | NPC160727 |
Intermediate Similarity | 0.725 | NPC471630 |
Intermediate Similarity | 0.7233 | NPC253574 |
Intermediate Similarity | 0.7233 | NPC98179 |
Intermediate Similarity | 0.7197 | NPC113098 |
Intermediate Similarity | 0.717 | NPC92805 |
Intermediate Similarity | 0.7152 | NPC267336 |
Intermediate Similarity | 0.7152 | NPC272650 |
Intermediate Similarity | 0.7143 | NPC262585 |
Intermediate Similarity | 0.7143 | NPC18189 |
Intermediate Similarity | 0.7143 | NPC20829 |
Intermediate Similarity | 0.7134 | NPC184053 |
Intermediate Similarity | 0.7126 | NPC474302 |
Intermediate Similarity | 0.7125 | NPC55149 |
Intermediate Similarity | 0.7125 | NPC117048 |
Intermediate Similarity | 0.7125 | NPC124085 |
Intermediate Similarity | 0.7125 | NPC307412 |
Intermediate Similarity | 0.7115 | NPC198798 |
Intermediate Similarity | 0.7111 | NPC314025 |
Intermediate Similarity | 0.7107 | NPC194277 |
Intermediate Similarity | 0.7107 | NPC14248 |
Intermediate Similarity | 0.7101 | NPC103116 |
Intermediate Similarity | 0.7081 | NPC469675 |
Intermediate Similarity | 0.7078 | NPC474130 |
Intermediate Similarity | 0.7072 | NPC314656 |
Intermediate Similarity | 0.7072 | NPC314213 |
Intermediate Similarity | 0.707 | NPC222572 |
Intermediate Similarity | 0.707 | NPC185066 |
Intermediate Similarity | 0.707 | NPC274717 |
Intermediate Similarity | 0.707 | NPC87224 |
Intermediate Similarity | 0.7063 | NPC469449 |
Intermediate Similarity | 0.7063 | NPC222036 |
Intermediate Similarity | 0.7063 | NPC85435 |
Intermediate Similarity | 0.7063 | NPC7526 |
Intermediate Similarity | 0.7055 | NPC475836 |
Intermediate Similarity | 0.7048 | NPC313414 |
Intermediate Similarity | 0.7048 | NPC471763 |
Intermediate Similarity | 0.7037 | NPC3049 |
Intermediate Similarity | 0.7035 | NPC223701 |
Intermediate Similarity | 0.7035 | NPC472583 |
Intermediate Similarity | 0.7035 | NPC7989 |
Intermediate Similarity | 0.7033 | NPC315913 |
Intermediate Similarity | 0.7025 | NPC168710 |
Intermediate Similarity | 0.7025 | NPC271832 |
Intermediate Similarity | 0.7018 | NPC471676 |
Intermediate Similarity | 0.7018 | NPC263384 |
Intermediate Similarity | 0.7018 | NPC470264 |
Intermediate Similarity | 0.7018 | NPC472420 |
Intermediate Similarity | 0.7018 | NPC244577 |
Intermediate Similarity | 0.7018 | NPC472422 |
Intermediate Similarity | 0.7013 | NPC46586 |
Intermediate Similarity | 0.7013 | NPC204535 |
Intermediate Similarity | 0.7012 | NPC195814 |
Intermediate Similarity | 0.7 | NPC2190 |
Intermediate Similarity | 0.7 | NPC241636 |
Remote Similarity | 0.6994 | NPC477530 |
Remote Similarity | 0.6994 | NPC471069 |
Remote Similarity | 0.6994 | NPC474687 |
Remote Similarity | 0.6994 | NPC471068 |
Remote Similarity | 0.6989 | NPC470936 |
Remote Similarity | 0.6988 | NPC183646 |
Remote Similarity | 0.6988 | NPC119640 |
Remote Similarity | 0.6982 | NPC85773 |
Remote Similarity | 0.6981 | NPC80170 |
Remote Similarity | 0.6977 | NPC256141 |
Remote Similarity | 0.6977 | NPC469699 |
Remote Similarity | 0.6977 | NPC87363 |
Remote Similarity | 0.697 | NPC300611 |
Remote Similarity | 0.697 | NPC215512 |
Remote Similarity | 0.697 | NPC476442 |
Remote Similarity | 0.697 | NPC472520 |
Remote Similarity | 0.697 | NPC279851 |
Remote Similarity | 0.6964 | NPC474044 |
Remote Similarity | 0.6964 | NPC205361 |
Remote Similarity | 0.6962 | NPC283079 |
Remote Similarity | 0.6957 | NPC1220 |
Remote Similarity | 0.6957 | NPC469965 |
Remote Similarity | 0.6957 | NPC241165 |
Remote Similarity | 0.6957 | NPC142563 |
Remote Similarity | 0.6957 | NPC163557 |
Remote Similarity | 0.6957 | NPC141822 |
Remote Similarity | 0.6957 | NPC263064 |
Remote Similarity | 0.6957 | NPC205797 |
Remote Similarity | 0.6957 | NPC291551 |
Remote Similarity | 0.6954 | NPC183154 |
Remote Similarity | 0.6954 | NPC263754 |
Remote Similarity | 0.6951 | NPC47040 |
Remote Similarity | 0.6951 | NPC471071 |
Remote Similarity | 0.6951 | NPC471070 |
Remote Similarity | 0.6951 | NPC278600 |
Remote Similarity | 0.6951 | NPC35501 |
Remote Similarity | 0.6951 | NPC37428 |
Remote Similarity | 0.6951 | NPC471072 |
Remote Similarity | 0.6951 | NPC144512 |
Remote Similarity | 0.6951 | NPC137262 |
Remote Similarity | 0.6946 | NPC474444 |
Remote Similarity | 0.6946 | NPC93433 |
Remote Similarity | 0.6946 | NPC264706 |
Remote Similarity | 0.6946 | NPC476457 |
Remote Similarity | 0.6946 | NPC284881 |
Remote Similarity | 0.6943 | NPC471826 |
Remote Similarity | 0.6943 | NPC276212 |
Remote Similarity | 0.6941 | NPC10097 |
Remote Similarity | 0.6937 | NPC164804 |
Remote Similarity | 0.6937 | NPC244888 |
Remote Similarity | 0.6937 | NPC68205 |
Remote Similarity | 0.6937 | NPC293203 |
Remote Similarity | 0.6937 | NPC118683 |
Remote Similarity | 0.6937 | NPC211413 |
Remote Similarity | 0.6937 | NPC162801 |
Remote Similarity | 0.6936 | NPC469405 |
Remote Similarity | 0.6933 | NPC87043 |
Remote Similarity | 0.6933 | NPC470802 |
Remote Similarity | 0.6933 | NPC283331 |
Remote Similarity | 0.6933 | NPC103409 |
Remote Similarity | 0.6933 | NPC476420 |
Remote Similarity | 0.6933 | NPC166180 |
Remote Similarity | 0.6923 | NPC470935 |
Remote Similarity | 0.6923 | NPC147896 |
Remote Similarity | 0.6923 | NPC471032 |
Remote Similarity | 0.6923 | NPC476347 |
Remote Similarity | 0.6923 | NPC15577 |
Remote Similarity | 0.6919 | NPC471677 |
Remote Similarity | 0.6918 | NPC59654 |
Remote Similarity | 0.6918 | NPC134360 |
Remote Similarity | 0.6918 | NPC295970 |
Remote Similarity | 0.6914 | NPC198154 |
Remote Similarity | 0.6914 | NPC225696 |
Remote Similarity | 0.6914 | NPC97834 |
TTD   | DIB005003 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 327.12 |
ALogP   | -0.2974 |
MLogP   | 2.56 |
XLogP   | 1.649 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 6 |
TPSA   | 95.15 |
RO5 Violation   | 0 |