Drug ID:   | NPD8114 |
Drug Name:   | Saquinavir Mesylate |
Molecular Formula:   | C38H50N6O5.CH4O3S |
Canonical SMILES:   | CS(=O)(=O)O.OC(=N)C[C@@H](C(=N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O)O)Cc1ccccc1)O)NC(=O)c1ccc2c(n1)cccc2 |
Standard InCHI:   | InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1 |
Standard InCHIKey:   | IRHXGOXEBNJUSN-YOXDLBRISA-N |
Max Developmental Stage:   | Approved |
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 | 0.781 | NPC281049 |
Intermediate Similarity | 0.7784 | NPC133003 |
Intermediate Similarity | 0.7744 | NPC94752 |
Intermediate Similarity | 0.774 | NPC75634 |
Intermediate Similarity | 0.7681 | NPC162860 |
Intermediate Similarity | 0.7677 | NPC117244 |
Intermediate Similarity | 0.7677 | NPC473763 |
Intermediate Similarity | 0.7647 | NPC155143 |
Intermediate Similarity | 0.763 | NPC471192 |
Intermediate Similarity | 0.7626 | NPC477516 |
Intermediate Similarity | 0.7598 | NPC475506 |
Intermediate Similarity | 0.7596 | NPC478158 |
Intermediate Similarity | 0.759 | NPC470205 |
Intermediate Similarity | 0.7588 | NPC243716 |
Intermediate Similarity | 0.7585 | NPC54420 |
Intermediate Similarity | 0.7583 | NPC478157 |
Intermediate Similarity | 0.7577 | NPC15840 |
Intermediate Similarity | 0.7571 | NPC6865 |
Intermediate Similarity | 0.7571 | NPC471194 |
Intermediate Similarity | 0.7571 | NPC153980 |
Intermediate Similarity | 0.7571 | NPC471193 |
Intermediate Similarity | 0.7563 | NPC141612 |
Intermediate Similarity | 0.7563 | NPC17273 |
Intermediate Similarity | 0.7563 | NPC135601 |
Intermediate Similarity | 0.7561 | NPC328596 |
Intermediate Similarity | 0.7561 | NPC328318 |
Intermediate Similarity | 0.7549 | NPC49196 |
Intermediate Similarity | 0.7549 | NPC313985 |
Intermediate Similarity | 0.7549 | NPC195461 |
Intermediate Similarity | 0.7549 | NPC81654 |
Intermediate Similarity | 0.7549 | NPC249150 |
Intermediate Similarity | 0.7549 | NPC79129 |
Intermediate Similarity | 0.7546 | NPC476817 |
Intermediate Similarity | 0.7538 | NPC472112 |
Intermediate Similarity | 0.7538 | NPC324091 |
Intermediate Similarity | 0.7537 | NPC50503 |
Intermediate Similarity | 0.7536 | NPC471191 |
Intermediate Similarity | 0.7524 | NPC72956 |
Intermediate Similarity | 0.75 | NPC472109 |
Intermediate Similarity | 0.75 | NPC477979 |
Intermediate Similarity | 0.75 | NPC472110 |
Intermediate Similarity | 0.7477 | NPC477714 |
Intermediate Similarity | 0.7475 | NPC478077 |
Intermediate Similarity | 0.7463 | NPC472113 |
Intermediate Similarity | 0.7451 | NPC34837 |
Intermediate Similarity | 0.7451 | NPC473640 |
Intermediate Similarity | 0.7438 | NPC245916 |
Intermediate Similarity | 0.7437 | NPC472323 |
Intermediate Similarity | 0.7435 | NPC315893 |
Intermediate Similarity | 0.7435 | NPC313587 |
Intermediate Similarity | 0.7435 | NPC316110 |
Intermediate Similarity | 0.7429 | NPC223791 |
Intermediate Similarity | 0.7429 | NPC107077 |
Intermediate Similarity | 0.7427 | NPC471944 |
Intermediate Similarity | 0.7419 | NPC31097 |
Intermediate Similarity | 0.7415 | NPC100321 |
Intermediate Similarity | 0.7411 | NPC472108 |
Intermediate Similarity | 0.7411 | NPC139291 |
Intermediate Similarity | 0.7409 | NPC161861 |
Intermediate Similarity | 0.7409 | NPC472123 |
Intermediate Similarity | 0.74 | NPC175474 |
Intermediate Similarity | 0.74 | NPC213629 |
Intermediate Similarity | 0.7395 | NPC174788 |
Intermediate Similarity | 0.7385 | NPC64216 |
Intermediate Similarity | 0.7374 | NPC228835 |
Intermediate Similarity | 0.7374 | NPC258480 |
Intermediate Similarity | 0.7373 | NPC474896 |
Intermediate Similarity | 0.7371 | NPC317752 |
Intermediate Similarity | 0.7368 | NPC317373 |
Intermediate Similarity | 0.7366 | NPC171317 |
Intermediate Similarity | 0.7366 | NPC52557 |
Intermediate Similarity | 0.7364 | NPC476491 |
Intermediate Similarity | 0.7356 | NPC165599 |
Intermediate Similarity | 0.7353 | NPC472116 |
Intermediate Similarity | 0.7352 | NPC19170 |
Intermediate Similarity | 0.7349 | NPC477715 |
Intermediate Similarity | 0.7347 | NPC219336 |
Intermediate Similarity | 0.7343 | NPC300183 |
Intermediate Similarity | 0.7342 | NPC475969 |
Intermediate Similarity | 0.7342 | NPC475859 |
Intermediate Similarity | 0.734 | NPC472295 |
Intermediate Similarity | 0.734 | NPC81802 |
Intermediate Similarity | 0.734 | NPC247735 |
Intermediate Similarity | 0.734 | NPC269886 |
Intermediate Similarity | 0.734 | NPC472210 |
Intermediate Similarity | 0.7339 | NPC312942 |
Intermediate Similarity | 0.7339 | NPC478141 |
Intermediate Similarity | 0.7339 | NPC327095 |
Intermediate Similarity | 0.733 | NPC297862 |
Intermediate Similarity | 0.733 | NPC191382 |
Intermediate Similarity | 0.733 | NPC56109 |
Intermediate Similarity | 0.7327 | NPC272174 |
Intermediate Similarity | 0.7324 | NPC318299 |
Intermediate Similarity | 0.7321 | NPC327592 |
Intermediate Similarity | 0.7311 | NPC475422 |
Intermediate Similarity | 0.731 | NPC91179 |
Intermediate Similarity | 0.7308 | NPC476874 |
Intermediate Similarity | 0.7306 | NPC40455 |
Intermediate Similarity | 0.7306 | NPC475271 |
Intermediate Similarity | 0.73 | NPC66210 |
Intermediate Similarity | 0.7299 | NPC87755 |
Intermediate Similarity | 0.7297 | NPC470730 |
Intermediate Similarity | 0.7297 | NPC477175 |
Intermediate Similarity | 0.7296 | NPC15573 |
Intermediate Similarity | 0.7296 | NPC183662 |
Intermediate Similarity | 0.7296 | NPC217372 |
Intermediate Similarity | 0.7286 | NPC21429 |
Intermediate Similarity | 0.7286 | NPC472064 |
Intermediate Similarity | 0.7286 | NPC472294 |
Intermediate Similarity | 0.7282 | NPC469938 |
Intermediate Similarity | 0.7277 | NPC320968 |
Intermediate Similarity | 0.7273 | NPC113626 |
Intermediate Similarity | 0.7268 | NPC472293 |
Intermediate Similarity | 0.7259 | NPC133261 |
Intermediate Similarity | 0.7252 | NPC33949 |
Intermediate Similarity | 0.7251 | NPC244741 |
Intermediate Similarity | 0.725 | NPC472107 |
Intermediate Similarity | 0.725 | NPC79062 |
Intermediate Similarity | 0.7246 | NPC472297 |
Intermediate Similarity | 0.7246 | NPC472296 |
Intermediate Similarity | 0.7245 | NPC472122 |
Intermediate Similarity | 0.7245 | NPC24594 |
Intermediate Similarity | 0.724 | NPC319232 |
Intermediate Similarity | 0.724 | NPC214142 |
Intermediate Similarity | 0.724 | NPC24370 |
Intermediate Similarity | 0.7236 | NPC143533 |
Intermediate Similarity | 0.7236 | NPC159125 |
Intermediate Similarity | 0.7232 | NPC165743 |
Intermediate Similarity | 0.7228 | NPC111602 |
Intermediate Similarity | 0.7228 | NPC196251 |
Intermediate Similarity | 0.7228 | NPC102338 |
Intermediate Similarity | 0.7228 | NPC63199 |
Intermediate Similarity | 0.7222 | NPC187827 |
Intermediate Similarity | 0.7222 | NPC469896 |
Intermediate Similarity | 0.7222 | NPC322064 |
Intermediate Similarity | 0.7222 | NPC470731 |
Intermediate Similarity | 0.7222 | NPC472105 |
Intermediate Similarity | 0.722 | NPC326363 |
Intermediate Similarity | 0.722 | NPC95240 |
Intermediate Similarity | 0.7212 | NPC254240 |
Intermediate Similarity | 0.7212 | NPC312870 |
Intermediate Similarity | 0.7212 | NPC128265 |
Intermediate Similarity | 0.7212 | NPC294909 |
Intermediate Similarity | 0.7212 | NPC199851 |
Intermediate Similarity | 0.7209 | NPC472291 |
Intermediate Similarity | 0.7209 | NPC54744 |
Intermediate Similarity | 0.7208 | NPC157583 |
Intermediate Similarity | 0.7208 | NPC326575 |
Intermediate Similarity | 0.7207 | NPC261251 |
Intermediate Similarity | 0.7206 | NPC472292 |
Intermediate Similarity | 0.7206 | NPC216550 |
Intermediate Similarity | 0.7194 | NPC329688 |
Intermediate Similarity | 0.7194 | NPC189812 |
Intermediate Similarity | 0.719 | NPC317701 |
Intermediate Similarity | 0.7189 | NPC312645 |
Intermediate Similarity | 0.7188 | NPC271797 |
Intermediate Similarity | 0.7188 | NPC21174 |
Intermediate Similarity | 0.7184 | NPC102592 |
Intermediate Similarity | 0.7184 | NPC79356 |
Intermediate Similarity | 0.7175 | NPC100547 |
Intermediate Similarity | 0.7172 | NPC11126 |
Intermediate Similarity | 0.717 | NPC323927 |
Intermediate Similarity | 0.717 | NPC477065 |
Intermediate Similarity | 0.7165 | NPC317430 |
Intermediate Similarity | 0.7163 | NPC293917 |
Intermediate Similarity | 0.7163 | NPC75726 |
Intermediate Similarity | 0.7163 | NPC110602 |
Intermediate Similarity | 0.7163 | NPC31385 |
Intermediate Similarity | 0.7156 | NPC473376 |
Intermediate Similarity | 0.7156 | NPC321592 |
Intermediate Similarity | 0.7156 | NPC54803 |
Intermediate Similarity | 0.715 | NPC234999 |
Intermediate Similarity | 0.7143 | NPC472062 |
Intermediate Similarity | 0.7143 | NPC322135 |
Intermediate Similarity | 0.7143 | NPC473666 |
Intermediate Similarity | 0.7143 | NPC472063 |
Intermediate Similarity | 0.7143 | NPC472069 |
Intermediate Similarity | 0.7143 | NPC223409 |
Intermediate Similarity | 0.7143 | NPC472846 |
Intermediate Similarity | 0.7137 | NPC477549 |
Intermediate Similarity | 0.7137 | NPC478028 |
Intermediate Similarity | 0.7137 | NPC14812 |
Intermediate Similarity | 0.7136 | NPC289299 |
Intermediate Similarity | 0.7136 | NPC57994 |
Intermediate Similarity | 0.713 | NPC34580 |
Intermediate Similarity | 0.713 | NPC124920 |
Intermediate Similarity | 0.713 | NPC118559 |
Intermediate Similarity | 0.713 | NPC304307 |
Intermediate Similarity | 0.713 | NPC89508 |
Intermediate Similarity | 0.7124 | NPC284888 |
Intermediate Similarity | 0.7123 | NPC52254 |
Intermediate Similarity | 0.7118 | NPC472207 |
Intermediate Similarity | 0.7114 | NPC470003 |
Intermediate Similarity | 0.7111 | NPC474877 |
Intermediate Similarity | 0.7111 | NPC14288 |
Intermediate Similarity | 0.7108 | NPC469501 |
Intermediate Similarity | 0.7108 | NPC469470 |
Intermediate Similarity | 0.7104 | NPC155444 |
Intermediate Similarity | 0.7103 | NPC477548 |
Intermediate Similarity | 0.7094 | NPC17059 |
Molecular Weight   | 670.38 |
ALogP   | -1.1212 |
MLogP   | 4.43 |
XLogP   | 8.273 |
HDA   | 11 |
HBD   | 6 |
Rotatable Bonds   | 21 |
TPSA   | 174.72 |
RO5 Violation   | 4 |