Drug ID:   | NPD4327 |
Drug Name:   | Gdc-0994 |
Molecular Formula:   | C21H18ClFN6O2 |
Canonical SMILES:   | OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl |
Standard InCHI:   | InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1 |
Standard InCHIKey:   | RZUOCXOYPYGSKL-GOSISDBHSA-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 |
---|---|---|
Remote Similarity | 0.69 | NPC54981 |
Remote Similarity | 0.6769 | NPC71238 |
Remote Similarity | 0.6709 | NPC471192 |
Remote Similarity | 0.6652 | NPC153980 |
Remote Similarity | 0.6652 | NPC6865 |
Remote Similarity | 0.6609 | NPC72956 |
Remote Similarity | 0.657 | NPC120070 |
Remote Similarity | 0.6511 | NPC471193 |
Remote Similarity | 0.6511 | NPC471194 |
Remote Similarity | 0.6483 | NPC282247 |
Remote Similarity | 0.6481 | NPC317054 |
Remote Similarity | 0.6473 | NPC469975 |
Remote Similarity | 0.6459 | NPC476464 |
Remote Similarity | 0.6457 | NPC472289 |
Remote Similarity | 0.6449 | NPC69843 |
Remote Similarity | 0.6446 | NPC130570 |
Remote Similarity | 0.6441 | NPC94752 |
Remote Similarity | 0.6441 | NPC471603 |
Remote Similarity | 0.6429 | NPC147983 |
Remote Similarity | 0.6429 | NPC177996 |
Remote Similarity | 0.6429 | NPC62995 |
Remote Similarity | 0.6419 | NPC116961 |
Remote Similarity | 0.6402 | NPC238945 |
Remote Similarity | 0.6385 | NPC78375 |
Remote Similarity | 0.6385 | NPC476446 |
Remote Similarity | 0.6385 | NPC469813 |
Remote Similarity | 0.6375 | NPC471614 |
Remote Similarity | 0.6351 | NPC228835 |
Remote Similarity | 0.6342 | NPC56271 |
Remote Similarity | 0.6335 | NPC233936 |
Remote Similarity | 0.6329 | NPC320968 |
Remote Similarity | 0.6323 | NPC15102 |
Remote Similarity | 0.6304 | NPC212213 |
Remote Similarity | 0.6296 | NPC63751 |
Remote Similarity | 0.629 | NPC16659 |
Remote Similarity | 0.6287 | NPC471312 |
Remote Similarity | 0.6282 | NPC473376 |
Remote Similarity | 0.6273 | NPC59269 |
Remote Similarity | 0.6261 | NPC242923 |
Remote Similarity | 0.625 | NPC470729 |
Remote Similarity | 0.625 | NPC477175 |
Remote Similarity | 0.625 | NPC474561 |
Remote Similarity | 0.625 | NPC49954 |
Remote Similarity | 0.625 | NPC470497 |
Remote Similarity | 0.625 | NPC54988 |
Remote Similarity | 0.625 | NPC477176 |
Remote Similarity | 0.625 | NPC470730 |
Remote Similarity | 0.6245 | NPC476817 |
Remote Similarity | 0.6245 | NPC64216 |
Remote Similarity | 0.6244 | NPC265710 |
Remote Similarity | 0.6244 | NPC11126 |
Remote Similarity | 0.6239 | NPC213629 |
Remote Similarity | 0.6234 | NPC239954 |
Remote Similarity | 0.6234 | NPC470499 |
Remote Similarity | 0.6234 | NPC473640 |
Remote Similarity | 0.6233 | NPC478182 |
Remote Similarity | 0.6233 | NPC478184 |
Remote Similarity | 0.6225 | NPC477177 |
Remote Similarity | 0.6225 | NPC474877 |
Remote Similarity | 0.6225 | NPC32002 |
Remote Similarity | 0.6225 | NPC315348 |
Remote Similarity | 0.6225 | NPC475969 |
Remote Similarity | 0.6225 | NPC475859 |
Remote Similarity | 0.6223 | NPC300183 |
Remote Similarity | 0.6216 | NPC24864 |
Remote Similarity | 0.6215 | NPC158055 |
Remote Similarity | 0.6208 | NPC54744 |
Remote Similarity | 0.6207 | NPC100321 |
Remote Similarity | 0.6205 | NPC165495 |
Remote Similarity | 0.6201 | NPC198673 |
Remote Similarity | 0.62 | NPC165743 |
Remote Similarity | 0.62 | NPC89987 |
Remote Similarity | 0.6199 | NPC68354 |
Remote Similarity | 0.6197 | NPC469762 |
Remote Similarity | 0.6195 | NPC17059 |
Remote Similarity | 0.6188 | NPC47596 |
Remote Similarity | 0.6186 | NPC471191 |
Remote Similarity | 0.6186 | NPC478185 |
Remote Similarity | 0.6186 | NPC282231 |
Remote Similarity | 0.6184 | NPC473763 |
Remote Similarity | 0.6184 | NPC117244 |
Remote Similarity | 0.6175 | NPC63279 |
Remote Similarity | 0.6169 | NPC107160 |
Remote Similarity | 0.6164 | NPC168911 |
Remote Similarity | 0.6161 | NPC48938 |
Remote Similarity | 0.616 | NPC243850 |
Remote Similarity | 0.616 | NPC160666 |
Remote Similarity | 0.616 | NPC54420 |
Remote Similarity | 0.6157 | NPC477167 |
Remote Similarity | 0.6157 | NPC473342 |
Remote Similarity | 0.6157 | NPC470732 |
Remote Similarity | 0.6157 | NPC470731 |
Remote Similarity | 0.6157 | NPC311276 |
Remote Similarity | 0.6154 | NPC469308 |
Remote Similarity | 0.6154 | NPC475506 |
Remote Similarity | 0.6151 | NPC297642 |
Remote Similarity | 0.615 | NPC469785 |
Remote Similarity | 0.615 | NPC474707 |
Remote Similarity | 0.6148 | NPC250178 |
Remote Similarity | 0.6145 | NPC156003 |
Remote Similarity | 0.614 | NPC279918 |
Remote Similarity | 0.614 | NPC95783 |
Remote Similarity | 0.6134 | NPC314957 |
Remote Similarity | 0.6133 | NPC171393 |
Remote Similarity | 0.6133 | NPC295452 |
Remote Similarity | 0.6128 | NPC155143 |
Remote Similarity | 0.6126 | NPC473380 |
Remote Similarity | 0.6126 | NPC240088 |
Remote Similarity | 0.6123 | NPC204565 |
Remote Similarity | 0.6123 | NPC317030 |
Remote Similarity | 0.6119 | NPC164664 |
Remote Similarity | 0.6116 | NPC478157 |
Remote Similarity | 0.6116 | NPC192270 |
Remote Similarity | 0.6116 | NPC477891 |
Remote Similarity | 0.6109 | NPC162860 |
Remote Similarity | 0.6109 | NPC469938 |
Remote Similarity | 0.6109 | NPC275305 |
Remote Similarity | 0.6109 | NPC37423 |
Remote Similarity | 0.6107 | NPC281049 |
Remote Similarity | 0.6104 | NPC323244 |
Remote Similarity | 0.6104 | NPC294693 |
Remote Similarity | 0.6101 | NPC49217 |
Remote Similarity | 0.6101 | NPC160105 |
Remote Similarity | 0.61 | NPC75634 |
Remote Similarity | 0.6099 | NPC248462 |
Remote Similarity | 0.6099 | NPC12649 |
Remote Similarity | 0.6096 | NPC65215 |
Remote Similarity | 0.6096 | NPC173028 |
Remote Similarity | 0.6093 | NPC293487 |
Remote Similarity | 0.6089 | NPC163055 |
Remote Similarity | 0.6085 | NPC470233 |
Remote Similarity | 0.6083 | NPC194640 |
Remote Similarity | 0.6073 | NPC327095 |
Remote Similarity | 0.6073 | NPC312942 |
Remote Similarity | 0.6063 | NPC313730 |
Remote Similarity | 0.6063 | NPC208060 |
Remote Similarity | 0.6059 | NPC193761 |
Remote Similarity | 0.6059 | NPC471617 |
Remote Similarity | 0.6057 | NPC272174 |
Remote Similarity | 0.6056 | NPC469765 |
Remote Similarity | 0.6056 | NPC73952 |
Remote Similarity | 0.6056 | NPC116622 |
Remote Similarity | 0.6056 | NPC259644 |
Remote Similarity | 0.6056 | NPC25008 |
Remote Similarity | 0.6056 | NPC469786 |
Remote Similarity | 0.6056 | NPC469760 |
Remote Similarity | 0.6056 | NPC469763 |
Remote Similarity | 0.6054 | NPC293472 |
Remote Similarity | 0.6048 | NPC40455 |
Remote Similarity | 0.6047 | NPC477887 |
Remote Similarity | 0.6042 | NPC478158 |
Remote Similarity | 0.6032 | NPC474896 |
Remote Similarity | 0.6028 | NPC80597 |
Remote Similarity | 0.6028 | NPC212376 |
Remote Similarity | 0.6028 | NPC75540 |
Remote Similarity | 0.6028 | NPC70922 |
Remote Similarity | 0.6028 | NPC211572 |
Remote Similarity | 0.6027 | NPC478183 |
Remote Similarity | 0.6026 | NPC171317 |
Remote Similarity | 0.6024 | NPC19170 |
Remote Similarity | 0.6023 | NPC228206 |
Remote Similarity | 0.6019 | NPC230869 |
Remote Similarity | 0.6018 | NPC476686 |
Remote Similarity | 0.6018 | NPC476688 |
Remote Similarity | 0.6018 | NPC105758 |
Remote Similarity | 0.6017 | NPC304187 |
Remote Similarity | 0.6017 | NPC477166 |
Remote Similarity | 0.6016 | NPC308906 |
Remote Similarity | 0.6009 | NPC150048 |
Remote Similarity | 0.6009 | NPC40779 |
Remote Similarity | 0.6009 | NPC203754 |
Remote Similarity | 0.6008 | NPC328924 |
Remote Similarity | 0.6008 | NPC31097 |
Remote Similarity | 0.6 | NPC471593 |
Remote Similarity | 0.6 | NPC477549 |
Remote Similarity | 0.6 | NPC116555 |
Remote Similarity | 0.6 | NPC201700 |
Remote Similarity | 0.6 | NPC314491 |
Remote Similarity | 0.6 | NPC132631 |
Remote Similarity | 0.6 | NPC103687 |
Remote Similarity | 0.6 | NPC40530 |
Remote Similarity | 0.6 | NPC314281 |
Remote Similarity | 0.6 | NPC317430 |
Remote Similarity | 0.6 | NPC293917 |
Remote Similarity | 0.6 | NPC278874 |
Remote Similarity | 0.5992 | NPC328596 |
Remote Similarity | 0.5992 | NPC328318 |
Remote Similarity | 0.5992 | NPC115595 |
Remote Similarity | 0.5991 | NPC285923 |
Remote Similarity | 0.5991 | NPC474177 |
Remote Similarity | 0.5991 | NPC21429 |
Remote Similarity | 0.5991 | NPC314603 |
Remote Similarity | 0.5991 | NPC470003 |
Remote Similarity | 0.5985 | NPC314882 |
Remote Similarity | 0.5982 | NPC248454 |
Remote Similarity | 0.5982 | NPC151939 |
Remote Similarity | 0.5976 | NPC477714 |
Remote Similarity | 0.5975 | NPC107077 |
Remote Similarity | 0.5975 | NPC223791 |
Remote Similarity | 0.5975 | NPC106771 |
Molecular Weight   | 440.12 |
ALogP   | -0.1025 |
MLogP   | 2.67 |
XLogP   | 2.13 |
HDA   | 8 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 96.17 |
RO5 Violation   | 0 |