Drug ID:   | NPD2874 |
Drug Name:   | Raxatrigine |
Molecular Formula:   | C18H19FN2O2 |
Canonical SMILES:   | OC(=N)[C@@H]1CC[C@@H](N1)c1ccc(cc1)OCc1ccccc1F |
Standard InCHI:   | InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 |
Standard InCHIKey:   | JESCETIFNOFKEU-SJORKVTESA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.8069 | NPC307123 |
Intermediate Similarity | 0.8069 | NPC97870 |
Intermediate Similarity | 0.8069 | NPC247018 |
Intermediate Similarity | 0.7815 | NPC189724 |
Intermediate Similarity | 0.7815 | NPC212850 |
Intermediate Similarity | 0.7815 | NPC83289 |
Intermediate Similarity | 0.7762 | NPC328267 |
Intermediate Similarity | 0.7736 | NPC233926 |
Intermediate Similarity | 0.7707 | NPC60538 |
Intermediate Similarity | 0.7707 | NPC207824 |
Intermediate Similarity | 0.7703 | NPC208757 |
Intermediate Similarity | 0.7658 | NPC47672 |
Intermediate Similarity | 0.7655 | NPC320242 |
Intermediate Similarity | 0.7647 | NPC204546 |
Intermediate Similarity | 0.764 | NPC160931 |
Intermediate Similarity | 0.764 | NPC37205 |
Intermediate Similarity | 0.7613 | NPC247298 |
Intermediate Similarity | 0.761 | NPC76213 |
Intermediate Similarity | 0.761 | NPC277669 |
Intermediate Similarity | 0.7606 | NPC263835 |
Intermediate Similarity | 0.7586 | NPC283207 |
Intermediate Similarity | 0.7569 | NPC471314 |
Intermediate Similarity | 0.7569 | NPC471315 |
Intermediate Similarity | 0.7561 | NPC254700 |
Intermediate Similarity | 0.7516 | NPC245974 |
Intermediate Similarity | 0.7482 | NPC26524 |
Intermediate Similarity | 0.7415 | NPC136112 |
Intermediate Similarity | 0.7415 | NPC141739 |
Intermediate Similarity | 0.7413 | NPC43275 |
Intermediate Similarity | 0.7407 | NPC156311 |
Intermediate Similarity | 0.7407 | NPC477564 |
Intermediate Similarity | 0.7407 | NPC2295 |
Intermediate Similarity | 0.7378 | NPC79328 |
Intermediate Similarity | 0.7353 | NPC475215 |
Intermediate Similarity | 0.7353 | NPC108434 |
Intermediate Similarity | 0.7351 | NPC471953 |
Intermediate Similarity | 0.7351 | NPC274732 |
Intermediate Similarity | 0.7347 | NPC62101 |
Intermediate Similarity | 0.7347 | NPC95733 |
Intermediate Similarity | 0.7342 | NPC185838 |
Intermediate Similarity | 0.7338 | NPC253429 |
Intermediate Similarity | 0.7338 | NPC318591 |
Intermediate Similarity | 0.7338 | NPC193528 |
Intermediate Similarity | 0.7338 | NPC231163 |
Intermediate Similarity | 0.7338 | NPC214988 |
Intermediate Similarity | 0.732 | NPC11147 |
Intermediate Similarity | 0.7305 | NPC475393 |
Intermediate Similarity | 0.7305 | NPC124433 |
Intermediate Similarity | 0.7305 | NPC293871 |
Intermediate Similarity | 0.7303 | NPC267237 |
Intermediate Similarity | 0.7297 | NPC29477 |
Intermediate Similarity | 0.7279 | NPC211218 |
Intermediate Similarity | 0.7278 | NPC294249 |
Intermediate Similarity | 0.725 | NPC191376 |
Intermediate Similarity | 0.725 | NPC321505 |
Intermediate Similarity | 0.725 | NPC179825 |
Intermediate Similarity | 0.7244 | NPC314682 |
Intermediate Similarity | 0.7241 | NPC289330 |
Intermediate Similarity | 0.7241 | NPC160120 |
Intermediate Similarity | 0.7241 | NPC53596 |
Intermediate Similarity | 0.7241 | NPC321133 |
Intermediate Similarity | 0.7241 | NPC471308 |
Intermediate Similarity | 0.7241 | NPC17388 |
Intermediate Similarity | 0.7237 | NPC470392 |
Intermediate Similarity | 0.7237 | NPC118419 |
Intermediate Similarity | 0.7229 | NPC22014 |
Intermediate Similarity | 0.7219 | NPC195392 |
Intermediate Similarity | 0.7212 | NPC29647 |
Intermediate Similarity | 0.7208 | NPC237227 |
Intermediate Similarity | 0.7205 | NPC246587 |
Intermediate Similarity | 0.7205 | NPC24233 |
Intermediate Similarity | 0.7205 | NPC135538 |
Intermediate Similarity | 0.7205 | NPC476571 |
Intermediate Similarity | 0.7205 | NPC428 |
Intermediate Similarity | 0.7205 | NPC147390 |
Intermediate Similarity | 0.7202 | NPC233650 |
Intermediate Similarity | 0.72 | NPC172403 |
Intermediate Similarity | 0.7197 | NPC213206 |
Intermediate Similarity | 0.7197 | NPC188163 |
Intermediate Similarity | 0.7197 | NPC474915 |
Intermediate Similarity | 0.7197 | NPC328750 |
Intermediate Similarity | 0.7192 | NPC318357 |
Intermediate Similarity | 0.7179 | NPC211468 |
Intermediate Similarity | 0.7179 | NPC219233 |
Intermediate Similarity | 0.7179 | NPC170170 |
Intermediate Similarity | 0.7172 | NPC256369 |
Intermediate Similarity | 0.7162 | NPC217277 |
Intermediate Similarity | 0.716 | NPC121275 |
Intermediate Similarity | 0.716 | NPC4138 |
Intermediate Similarity | 0.716 | NPC284183 |
Intermediate Similarity | 0.716 | NPC134858 |
Intermediate Similarity | 0.716 | NPC209377 |
Intermediate Similarity | 0.7152 | NPC187022 |
Intermediate Similarity | 0.7152 | NPC319320 |
Intermediate Similarity | 0.7152 | NPC471321 |
Intermediate Similarity | 0.7152 | NPC80129 |
Intermediate Similarity | 0.7152 | NPC471306 |
Intermediate Similarity | 0.7152 | NPC287757 |
Intermediate Similarity | 0.7143 | NPC476151 |
Intermediate Similarity | 0.7143 | NPC324081 |
Intermediate Similarity | 0.7134 | NPC203424 |
Intermediate Similarity | 0.7134 | NPC206372 |
Intermediate Similarity | 0.7134 | NPC323123 |
Intermediate Similarity | 0.7122 | NPC97811 |
Intermediate Similarity | 0.7118 | NPC35627 |
Intermediate Similarity | 0.7118 | NPC56887 |
Intermediate Similarity | 0.7118 | NPC193853 |
Intermediate Similarity | 0.7118 | NPC223077 |
Intermediate Similarity | 0.7118 | NPC476573 |
Intermediate Similarity | 0.7118 | NPC81247 |
Intermediate Similarity | 0.7117 | NPC13397 |
Intermediate Similarity | 0.7108 | NPC147091 |
Intermediate Similarity | 0.7108 | NPC203784 |
Intermediate Similarity | 0.7108 | NPC126519 |
Intermediate Similarity | 0.7108 | NPC170503 |
Intermediate Similarity | 0.7107 | NPC78530 |
Intermediate Similarity | 0.7099 | NPC76412 |
Intermediate Similarity | 0.7099 | NPC475959 |
Intermediate Similarity | 0.7095 | NPC298486 |
Intermediate Similarity | 0.7093 | NPC152212 |
Intermediate Similarity | 0.7091 | NPC315257 |
Intermediate Similarity | 0.7089 | NPC470925 |
Intermediate Similarity | 0.7089 | NPC323204 |
Intermediate Similarity | 0.7083 | NPC82963 |
Intermediate Similarity | 0.7078 | NPC160692 |
Intermediate Similarity | 0.7076 | NPC210140 |
Intermediate Similarity | 0.7076 | NPC150879 |
Intermediate Similarity | 0.707 | NPC476989 |
Intermediate Similarity | 0.7067 | NPC318965 |
Intermediate Similarity | 0.7066 | NPC129603 |
Intermediate Similarity | 0.7062 | NPC476575 |
Intermediate Similarity | 0.7055 | NPC477565 |
Intermediate Similarity | 0.7055 | NPC283760 |
Intermediate Similarity | 0.7055 | NPC103379 |
Intermediate Similarity | 0.7055 | NPC258222 |
Intermediate Similarity | 0.7055 | NPC219162 |
Intermediate Similarity | 0.7047 | NPC255253 |
Intermediate Similarity | 0.7034 | NPC38458 |
Intermediate Similarity | 0.7034 | NPC311737 |
Intermediate Similarity | 0.7032 | NPC218530 |
Intermediate Similarity | 0.703 | NPC26601 |
Intermediate Similarity | 0.7025 | NPC168861 |
Intermediate Similarity | 0.7024 | NPC7393 |
Intermediate Similarity | 0.702 | NPC218323 |
Intermediate Similarity | 0.702 | NPC301713 |
Intermediate Similarity | 0.7019 | NPC313414 |
Intermediate Similarity | 0.7018 | NPC256012 |
Intermediate Similarity | 0.7018 | NPC268503 |
Intermediate Similarity | 0.7018 | NPC240841 |
Intermediate Similarity | 0.7018 | NPC42549 |
Intermediate Similarity | 0.7018 | NPC304659 |
Intermediate Similarity | 0.7018 | NPC317272 |
Intermediate Similarity | 0.7018 | NPC250846 |
Intermediate Similarity | 0.7018 | NPC86144 |
Intermediate Similarity | 0.7013 | NPC93882 |
Intermediate Similarity | 0.7013 | NPC130595 |
Intermediate Similarity | 0.7012 | NPC97221 |
Intermediate Similarity | 0.7012 | NPC151895 |
Intermediate Similarity | 0.7012 | NPC220858 |
Intermediate Similarity | 0.7012 | NPC274026 |
Intermediate Similarity | 0.7012 | NPC192768 |
Intermediate Similarity | 0.7012 | NPC88249 |
Intermediate Similarity | 0.7006 | NPC25084 |
Intermediate Similarity | 0.7006 | NPC247639 |
Intermediate Similarity | 0.7 | NPC128019 |
Intermediate Similarity | 0.7 | NPC476567 |
Intermediate Similarity | 0.7 | NPC136860 |
Intermediate Similarity | 0.7 | NPC189470 |
Remote Similarity | 0.6994 | NPC109925 |
Remote Similarity | 0.6994 | NPC164608 |
Remote Similarity | 0.6982 | NPC215829 |
Remote Similarity | 0.6982 | NPC97072 |
Remote Similarity | 0.6975 | NPC132771 |
Remote Similarity | 0.6972 | NPC21890 |
Remote Similarity | 0.6971 | NPC477558 |
Remote Similarity | 0.697 | NPC476568 |
Remote Similarity | 0.6968 | NPC6854 |
Remote Similarity | 0.6968 | NPC313737 |
Remote Similarity | 0.6968 | NPC285078 |
Remote Similarity | 0.6966 | NPC235194 |
Remote Similarity | 0.6966 | NPC275132 |
Remote Similarity | 0.6966 | NPC315542 |
Remote Similarity | 0.6964 | NPC315707 |
Remote Similarity | 0.6964 | NPC65490 |
Remote Similarity | 0.6964 | NPC40389 |
Remote Similarity | 0.6964 | NPC148014 |
Remote Similarity | 0.6964 | NPC78359 |
Remote Similarity | 0.6949 | NPC267408 |
Remote Similarity | 0.6948 | NPC114102 |
Remote Similarity | 0.6946 | NPC172765 |
Remote Similarity | 0.6946 | NPC127674 |
Remote Similarity | 0.6946 | NPC276588 |
Remote Similarity | 0.6946 | NPC54379 |
Remote Similarity | 0.6946 | NPC469817 |
Remote Similarity | 0.6946 | NPC295691 |
Remote Similarity | 0.6946 | NPC193949 |
Remote Similarity | 0.6946 | NPC39701 |
Remote Similarity | 0.6946 | NPC110416 |
Remote Similarity | 0.6946 | NPC5238 |
Remote Similarity | 0.6946 | NPC204828 |
Molecular Weight   | 314.14 |
ALogP   | -0.9483 |
MLogP   | 2.89 |
XLogP   | 4.534 |
HDA   | 3 |
HBD   | 3 |
Rotatable Bonds   | 7 |
TPSA   | 65.34 |
RO5 Violation   | 0 |