Drug ID:   | NPD4395 |
Drug Name:   | Gs 6201 |
Molecular Formula:   | C21H21F3N6O2 |
Canonical SMILES:   | CCCn1c(=O)c2nc([nH]c2n(c1=O)CC)c1cnn(c1)Cc1cccc(c1)C(F)(F)F |
Standard InCHI:   | InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27) |
Standard InCHIKey:   | KOYXXLLNCXWUNF-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 1 |
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 | 0.7395 | NPC116555 |
Intermediate Similarity | 0.7364 | NPC267811 |
Intermediate Similarity | 0.7073 | NPC16659 |
Intermediate Similarity | 0.7044 | NPC317054 |
Intermediate Similarity | 0.7024 | NPC265710 |
Remote Similarity | 0.6983 | NPC470323 |
Remote Similarity | 0.6976 | NPC473380 |
Remote Similarity | 0.6976 | NPC240088 |
Remote Similarity | 0.6953 | NPC935 |
Remote Similarity | 0.6953 | NPC267078 |
Remote Similarity | 0.6923 | NPC474357 |
Remote Similarity | 0.6895 | NPC317701 |
Remote Similarity | 0.6881 | NPC469308 |
Remote Similarity | 0.683 | NPC54981 |
Remote Similarity | 0.6795 | NPC69843 |
Remote Similarity | 0.677 | NPC282247 |
Remote Similarity | 0.6696 | NPC71238 |
Remote Similarity | 0.665 | NPC470203 |
Remote Similarity | 0.6635 | NPC191415 |
Remote Similarity | 0.6601 | NPC470204 |
Remote Similarity | 0.6579 | NPC471603 |
Remote Similarity | 0.656 | NPC474180 |
Remote Similarity | 0.656 | NPC188821 |
Remote Similarity | 0.656 | NPC326422 |
Remote Similarity | 0.6526 | NPC102755 |
Remote Similarity | 0.6512 | NPC135601 |
Remote Similarity | 0.6512 | NPC17273 |
Remote Similarity | 0.6512 | NPC141612 |
Remote Similarity | 0.6512 | NPC476527 |
Remote Similarity | 0.6509 | NPC314281 |
Remote Similarity | 0.6509 | NPC40530 |
Remote Similarity | 0.6485 | NPC120070 |
Remote Similarity | 0.6476 | NPC471579 |
Remote Similarity | 0.6468 | NPC476460 |
Remote Similarity | 0.6468 | NPC63109 |
Remote Similarity | 0.6465 | NPC133003 |
Remote Similarity | 0.6456 | NPC478184 |
Remote Similarity | 0.6441 | NPC474389 |
Remote Similarity | 0.6422 | NPC324091 |
Remote Similarity | 0.6419 | NPC21429 |
Remote Similarity | 0.6402 | NPC156003 |
Remote Similarity | 0.6395 | NPC238945 |
Remote Similarity | 0.6377 | NPC317105 |
Remote Similarity | 0.6377 | NPC478182 |
Remote Similarity | 0.6368 | NPC282531 |
Remote Similarity | 0.6364 | NPC6865 |
Remote Similarity | 0.6364 | NPC471194 |
Remote Similarity | 0.6364 | NPC471193 |
Remote Similarity | 0.6364 | NPC153980 |
Remote Similarity | 0.6359 | NPC122141 |
Remote Similarity | 0.6352 | NPC470732 |
Remote Similarity | 0.6352 | NPC470731 |
Remote Similarity | 0.6344 | NPC473376 |
Remote Similarity | 0.6343 | NPC477003 |
Remote Similarity | 0.6323 | NPC174281 |
Remote Similarity | 0.6323 | NPC475286 |
Remote Similarity | 0.632 | NPC72956 |
Remote Similarity | 0.6318 | NPC210123 |
Remote Similarity | 0.6316 | NPC171393 |
Remote Similarity | 0.6316 | NPC295452 |
Remote Similarity | 0.6314 | NPC74619 |
Remote Similarity | 0.6313 | NPC99939 |
Remote Similarity | 0.6313 | NPC308931 |
Remote Similarity | 0.6305 | NPC472260 |
Remote Similarity | 0.6305 | NPC469975 |
Remote Similarity | 0.6303 | NPC130570 |
Remote Similarity | 0.6284 | NPC94752 |
Remote Similarity | 0.6274 | NPC161861 |
Remote Similarity | 0.6267 | NPC136957 |
Remote Similarity | 0.6267 | NPC19696 |
Remote Similarity | 0.6267 | NPC237414 |
Remote Similarity | 0.6262 | NPC284775 |
Remote Similarity | 0.625 | NPC307191 |
Remote Similarity | 0.625 | NPC167710 |
Remote Similarity | 0.625 | NPC478185 |
Remote Similarity | 0.6238 | NPC179787 |
Remote Similarity | 0.6238 | NPC201380 |
Remote Similarity | 0.6238 | NPC114209 |
Remote Similarity | 0.6232 | NPC293487 |
Remote Similarity | 0.6227 | NPC213629 |
Remote Similarity | 0.6224 | NPC167285 |
Remote Similarity | 0.6223 | NPC470702 |
Remote Similarity | 0.6223 | NPC473218 |
Remote Similarity | 0.6221 | NPC270834 |
Remote Similarity | 0.6215 | NPC280852 |
Remote Similarity | 0.6215 | NPC151635 |
Remote Similarity | 0.6213 | NPC147983 |
Remote Similarity | 0.6213 | NPC177996 |
Remote Similarity | 0.6213 | NPC471192 |
Remote Similarity | 0.6207 | NPC321911 |
Remote Similarity | 0.6205 | NPC79356 |
Remote Similarity | 0.6205 | NPC476526 |
Remote Similarity | 0.6205 | NPC329765 |
Remote Similarity | 0.6205 | NPC102592 |
Remote Similarity | 0.6205 | NPC48117 |
Remote Similarity | 0.6197 | NPC470703 |
Remote Similarity | 0.6193 | NPC165495 |
Remote Similarity | 0.6188 | NPC63545 |
Remote Similarity | 0.6182 | NPC17059 |
Remote Similarity | 0.618 | NPC320968 |
Remote Similarity | 0.6172 | NPC225018 |
Remote Similarity | 0.6161 | NPC478183 |
Remote Similarity | 0.6158 | NPC469811 |
Remote Similarity | 0.6157 | NPC11126 |
Remote Similarity | 0.6151 | NPC77101 |
Remote Similarity | 0.615 | NPC197068 |
Remote Similarity | 0.6147 | NPC470205 |
Remote Similarity | 0.6146 | NPC470233 |
Remote Similarity | 0.6142 | NPC76544 |
Remote Similarity | 0.6142 | NPC226184 |
Remote Similarity | 0.6139 | NPC470440 |
Remote Similarity | 0.6134 | NPC250178 |
Remote Similarity | 0.6128 | NPC54744 |
Remote Similarity | 0.6124 | NPC470680 |
Remote Similarity | 0.6124 | NPC100104 |
Remote Similarity | 0.6119 | NPC228835 |
Remote Similarity | 0.6117 | NPC325903 |
Remote Similarity | 0.6116 | NPC304203 |
Remote Similarity | 0.6107 | NPC115595 |
Remote Similarity | 0.6106 | NPC236711 |
Remote Similarity | 0.6103 | NPC32534 |
Remote Similarity | 0.6103 | NPC91895 |
Remote Similarity | 0.61 | NPC476817 |
Remote Similarity | 0.6095 | NPC253687 |
Remote Similarity | 0.6091 | NPC323244 |
Remote Similarity | 0.6087 | NPC476297 |
Remote Similarity | 0.6087 | NPC476219 |
Remote Similarity | 0.6085 | NPC56233 |
Remote Similarity | 0.6085 | NPC49217 |
Remote Similarity | 0.6079 | NPC171317 |
Remote Similarity | 0.6077 | NPC300238 |
Remote Similarity | 0.6075 | NPC54214 |
Remote Similarity | 0.6058 | NPC312942 |
Remote Similarity | 0.6058 | NPC327095 |
Remote Similarity | 0.6057 | NPC328924 |
Remote Similarity | 0.6055 | NPC73994 |
Remote Similarity | 0.6053 | NPC293917 |
Remote Similarity | 0.6052 | NPC266249 |
Remote Similarity | 0.6047 | NPC252572 |
Remote Similarity | 0.6045 | NPC108011 |
Remote Similarity | 0.6042 | NPC474195 |
Remote Similarity | 0.6041 | NPC477175 |
Remote Similarity | 0.6041 | NPC470730 |
Remote Similarity | 0.6041 | NPC477176 |
Remote Similarity | 0.6041 | NPC116622 |
Remote Similarity | 0.6041 | NPC470729 |
Remote Similarity | 0.6038 | NPC233380 |
Remote Similarity | 0.6038 | NPC41982 |
Remote Similarity | 0.6033 | NPC64216 |
Remote Similarity | 0.6033 | NPC40455 |
Remote Similarity | 0.6025 | NPC475736 |
Remote Similarity | 0.6019 | NPC53947 |
Remote Similarity | 0.6016 | NPC475969 |
Remote Similarity | 0.6016 | NPC477177 |
Remote Similarity | 0.6016 | NPC474877 |
Remote Similarity | 0.6016 | NPC475859 |
Remote Similarity | 0.6009 | NPC473640 |
Remote Similarity | 0.6009 | NPC12649 |
Remote Similarity | 0.6008 | NPC19170 |
Remote Similarity | 0.6008 | NPC474196 |
Remote Similarity | 0.6 | NPC474492 |
Remote Similarity | 0.6 | NPC92796 |
Remote Similarity | 0.6 | NPC269270 |
Remote Similarity | 0.6 | NPC48317 |
Remote Similarity | 0.6 | NPC135141 |
Remote Similarity | 0.6 | NPC123839 |
Remote Similarity | 0.6 | NPC82331 |
Remote Similarity | 0.6 | NPC150447 |
Remote Similarity | 0.5992 | NPC165743 |
Remote Similarity | 0.5992 | NPC39092 |
Remote Similarity | 0.5984 | NPC477420 |
Remote Similarity | 0.5984 | NPC477418 |
Remote Similarity | 0.5983 | NPC100321 |
Remote Similarity | 0.5983 | NPC477004 |
Remote Similarity | 0.5983 | NPC476525 |
Remote Similarity | 0.5982 | NPC88110 |
Remote Similarity | 0.5982 | NPC231536 |
Remote Similarity | 0.5982 | NPC24864 |
Remote Similarity | 0.598 | NPC204141 |
Remote Similarity | 0.5975 | NPC14686 |
Remote Similarity | 0.5975 | NPC242923 |
Remote Similarity | 0.5973 | NPC19342 |
Remote Similarity | 0.5968 | NPC63279 |
Remote Similarity | 0.5966 | NPC50511 |
Remote Similarity | 0.5963 | NPC83774 |
Remote Similarity | 0.5962 | NPC200214 |
Remote Similarity | 0.5962 | NPC472833 |
Remote Similarity | 0.5959 | NPC107160 |
Remote Similarity | 0.5959 | NPC476491 |
Remote Similarity | 0.5953 | NPC471943 |
Remote Similarity | 0.5952 | NPC18308 |
Remote Similarity | 0.5952 | NPC472832 |
Remote Similarity | 0.5951 | NPC143872 |
Remote Similarity | 0.5951 | NPC288838 |
Remote Similarity | 0.5946 | NPC476341 |
Remote Similarity | 0.5945 | NPC469529 |
Remote Similarity | 0.5944 | NPC297642 |
Remote Similarity | 0.594 | NPC54420 |
Remote Similarity | 0.594 | NPC243850 |
Remote Similarity | 0.5935 | NPC297862 |
Molecular Weight   | 446.17 |
ALogP   | 0.0789 |
MLogP   | 2.56 |
XLogP   | 3.725 |
HDA   | 8 |
HBD   | 1 |
Rotatable Bonds   | 12 |
TPSA   | 87.12 |
RO5 Violation   | 0 |