Drug ID:   | NPD8006 |
Drug Name:   | |
Molecular Formula:   | C36H40N4O5 |
Canonical SMILES:   | COC(=O)C1=C(C)NC(=C([C@H]1c1ccc(cc1)N(=O)=O)C(=NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)O)C |
Standard InCHI:   | InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41)/t33-/m1/s1 |
Standard InCHIKey:   | FIIXCJGBCCCOQQ-MGBGTMOVSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.8084 | NPC63370 |
Intermediate Similarity | 0.8084 | NPC36836 |
Intermediate Similarity | 0.7697 | NPC190945 |
Intermediate Similarity | 0.7043 | NPC99043 |
Intermediate Similarity | 0.7043 | NPC218594 |
Remote Similarity | 0.6983 | NPC36495 |
Remote Similarity | 0.6983 | NPC193410 |
Remote Similarity | 0.6973 | NPC329338 |
Remote Similarity | 0.6973 | NPC469726 |
Remote Similarity | 0.6944 | NPC248117 |
Remote Similarity | 0.6927 | NPC123241 |
Remote Similarity | 0.6927 | NPC61013 |
Remote Similarity | 0.6919 | NPC181138 |
Remote Similarity | 0.6919 | NPC276993 |
Remote Similarity | 0.6919 | NPC293255 |
Remote Similarity | 0.6919 | NPC298851 |
Remote Similarity | 0.6919 | NPC210415 |
Remote Similarity | 0.6919 | NPC21752 |
Remote Similarity | 0.6895 | NPC97584 |
Remote Similarity | 0.6862 | NPC6974 |
Remote Similarity | 0.6848 | NPC224970 |
Remote Similarity | 0.6848 | NPC167724 |
Remote Similarity | 0.6848 | NPC223595 |
Remote Similarity | 0.6845 | NPC203202 |
Remote Similarity | 0.6845 | NPC264482 |
Remote Similarity | 0.6813 | NPC293458 |
Remote Similarity | 0.6809 | NPC186669 |
Remote Similarity | 0.6796 | NPC263709 |
Remote Similarity | 0.6796 | NPC97380 |
Remote Similarity | 0.6796 | NPC148468 |
Remote Similarity | 0.6796 | NPC243673 |
Remote Similarity | 0.6796 | NPC310403 |
Remote Similarity | 0.6796 | NPC63210 |
Remote Similarity | 0.6776 | NPC189116 |
Remote Similarity | 0.6768 | NPC474926 |
Remote Similarity | 0.674 | NPC211525 |
Remote Similarity | 0.674 | NPC153694 |
Remote Similarity | 0.6739 | NPC470069 |
Remote Similarity | 0.6739 | NPC52059 |
Remote Similarity | 0.6718 | NPC313293 |
Remote Similarity | 0.6703 | NPC278887 |
Remote Similarity | 0.6667 | NPC254798 |
Remote Similarity | 0.663 | NPC161827 |
Remote Similarity | 0.663 | NPC473297 |
Remote Similarity | 0.663 | NPC472121 |
Remote Similarity | 0.6615 | NPC475962 |
Remote Similarity | 0.661 | NPC478039 |
Remote Similarity | 0.6591 | NPC282578 |
Remote Similarity | 0.658 | NPC470317 |
Remote Similarity | 0.658 | NPC159963 |
Remote Similarity | 0.6576 | NPC474058 |
Remote Similarity | 0.6554 | NPC472242 |
Remote Similarity | 0.6546 | NPC471742 |
Remote Similarity | 0.6541 | NPC282339 |
Remote Similarity | 0.6541 | NPC99632 |
Remote Similarity | 0.6531 | NPC14994 |
Remote Similarity | 0.6513 | NPC469460 |
Remote Similarity | 0.6492 | NPC471743 |
Remote Similarity | 0.6465 | NPC5630 |
Remote Similarity | 0.6458 | NPC14849 |
Remote Similarity | 0.6452 | NPC253667 |
Remote Similarity | 0.6452 | NPC35510 |
Remote Similarity | 0.6448 | NPC114808 |
Remote Similarity | 0.6437 | NPC287358 |
Remote Similarity | 0.6437 | NPC77992 |
Remote Similarity | 0.6432 | NPC203628 |
Remote Similarity | 0.6432 | NPC25401 |
Remote Similarity | 0.6425 | NPC147298 |
Remote Similarity | 0.6425 | NPC131450 |
Remote Similarity | 0.6425 | NPC182057 |
Remote Similarity | 0.6418 | NPC476256 |
Remote Similarity | 0.6418 | NPC259791 |
Remote Similarity | 0.6418 | NPC476257 |
Remote Similarity | 0.6418 | NPC476212 |
Remote Similarity | 0.6418 | NPC476206 |
Remote Similarity | 0.6418 | NPC476207 |
Remote Similarity | 0.6418 | NPC220151 |
Remote Similarity | 0.6418 | NPC476205 |
Remote Similarity | 0.6418 | NPC19692 |
Remote Similarity | 0.6418 | NPC476129 |
Remote Similarity | 0.6414 | NPC316405 |
Remote Similarity | 0.6413 | NPC469536 |
Remote Similarity | 0.6409 | NPC473329 |
Remote Similarity | 0.6402 | NPC473484 |
Remote Similarity | 0.6395 | NPC313663 |
Remote Similarity | 0.639 | NPC472329 |
Remote Similarity | 0.639 | NPC472330 |
Remote Similarity | 0.6386 | NPC303214 |
Remote Similarity | 0.6386 | NPC476218 |
Remote Similarity | 0.6386 | NPC108804 |
Remote Similarity | 0.6384 | NPC472241 |
Remote Similarity | 0.6379 | NPC329982 |
Remote Similarity | 0.6378 | NPC104345 |
Remote Similarity | 0.6364 | NPC472243 |
Remote Similarity | 0.6354 | NPC248862 |
Remote Similarity | 0.6354 | NPC328611 |
Remote Similarity | 0.6335 | NPC318183 |
Remote Similarity | 0.6333 | NPC284102 |
Remote Similarity | 0.633 | NPC473667 |
Remote Similarity | 0.6328 | NPC316202 |
Remote Similarity | 0.6316 | NPC474905 |
Remote Similarity | 0.6316 | NPC280807 |
Remote Similarity | 0.6316 | NPC472245 |
Remote Similarity | 0.6316 | NPC314431 |
Remote Similarity | 0.6313 | NPC314186 |
Remote Similarity | 0.6311 | NPC232600 |
Remote Similarity | 0.6311 | NPC469732 |
Remote Similarity | 0.631 | NPC225319 |
Remote Similarity | 0.6308 | NPC286994 |
Remote Similarity | 0.6307 | NPC319645 |
Remote Similarity | 0.6307 | NPC153007 |
Remote Similarity | 0.6305 | NPC245916 |
Remote Similarity | 0.6298 | NPC87714 |
Remote Similarity | 0.6284 | NPC154602 |
Remote Similarity | 0.6284 | NPC243756 |
Remote Similarity | 0.6283 | NPC476749 |
Remote Similarity | 0.628 | NPC1464 |
Remote Similarity | 0.6279 | NPC316746 |
Remote Similarity | 0.6277 | NPC289776 |
Remote Similarity | 0.6277 | NPC133470 |
Remote Similarity | 0.6277 | NPC191863 |
Remote Similarity | 0.6269 | NPC475097 |
Remote Similarity | 0.6269 | NPC276430 |
Remote Similarity | 0.6264 | NPC474473 |
Remote Similarity | 0.6263 | NPC52262 |
Remote Similarity | 0.6262 | NPC312870 |
Remote Similarity | 0.6262 | NPC199851 |
Remote Similarity | 0.6262 | NPC294909 |
Remote Similarity | 0.6262 | NPC254240 |
Remote Similarity | 0.6262 | NPC128265 |
Remote Similarity | 0.6261 | NPC469734 |
Remote Similarity | 0.6257 | NPC473922 |
Remote Similarity | 0.6257 | NPC150863 |
Remote Similarity | 0.6257 | NPC101372 |
Remote Similarity | 0.6257 | NPC314287 |
Remote Similarity | 0.6256 | NPC474121 |
Remote Similarity | 0.6244 | NPC265642 |
Remote Similarity | 0.6244 | NPC138615 |
Remote Similarity | 0.6244 | NPC132874 |
Remote Similarity | 0.6244 | NPC218733 |
Remote Similarity | 0.6237 | NPC477157 |
Remote Similarity | 0.6237 | NPC84317 |
Remote Similarity | 0.6237 | NPC477156 |
Remote Similarity | 0.6235 | NPC314278 |
Remote Similarity | 0.6231 | NPC291759 |
Remote Similarity | 0.623 | NPC318086 |
Remote Similarity | 0.6223 | NPC477158 |
Remote Similarity | 0.6223 | NPC27904 |
Remote Similarity | 0.6221 | NPC223590 |
Remote Similarity | 0.622 | NPC329833 |
Remote Similarity | 0.6219 | NPC314333 |
Remote Similarity | 0.6219 | NPC471196 |
Remote Similarity | 0.6219 | NPC329858 |
Remote Similarity | 0.6219 | NPC471195 |
Remote Similarity | 0.6218 | NPC307640 |
Remote Similarity | 0.6218 | NPC477976 |
Remote Similarity | 0.6214 | NPC241024 |
Remote Similarity | 0.6211 | NPC151171 |
Remote Similarity | 0.621 | NPC106593 |
Remote Similarity | 0.6207 | NPC203972 |
Remote Similarity | 0.6204 | NPC473837 |
Remote Similarity | 0.6202 | NPC474077 |
Remote Similarity | 0.6199 | NPC199738 |
Remote Similarity | 0.6199 | NPC210950 |
Remote Similarity | 0.6195 | NPC232130 |
Remote Similarity | 0.6193 | NPC140311 |
Remote Similarity | 0.619 | NPC469741 |
Remote Similarity | 0.619 | NPC472117 |
Remote Similarity | 0.619 | NPC160493 |
Remote Similarity | 0.619 | NPC476231 |
Remote Similarity | 0.6185 | NPC314473 |
Remote Similarity | 0.6181 | NPC307396 |
Remote Similarity | 0.6181 | NPC133591 |
Remote Similarity | 0.6181 | NPC472209 |
Remote Similarity | 0.6176 | NPC470343 |
Remote Similarity | 0.6176 | NPC472244 |
Remote Similarity | 0.6176 | NPC4974 |
Remote Similarity | 0.6175 | NPC237649 |
Remote Similarity | 0.6175 | NPC300596 |
Remote Similarity | 0.6172 | NPC476115 |
Remote Similarity | 0.617 | NPC154478 |
Remote Similarity | 0.6169 | NPC63199 |
Remote Similarity | 0.6169 | NPC196251 |
Remote Similarity | 0.6169 | NPC102338 |
Remote Similarity | 0.6169 | NPC111602 |
Remote Similarity | 0.6166 | NPC126676 |
Remote Similarity | 0.6166 | NPC292265 |
Remote Similarity | 0.6166 | NPC469671 |
Remote Similarity | 0.6165 | NPC102008 |
Remote Similarity | 0.6163 | NPC81092 |
Remote Similarity | 0.6163 | NPC103605 |
Remote Similarity | 0.6163 | NPC111428 |
Remote Similarity | 0.6162 | NPC469831 |
Remote Similarity | 0.6161 | NPC477065 |
Remote Similarity | 0.6158 | NPC159722 |
Remote Similarity | 0.6158 | NPC55493 |
Remote Similarity | 0.6149 | NPC53044 |
Remote Similarity | 0.6146 | NPC469462 |
Remote Similarity | 0.614 | NPC471741 |
Remote Similarity | 0.614 | NPC301501 |
Molecular Weight   | 608.30 |
ALogP   | 0.4539 |
MLogP   | 4.43 |
XLogP   | 11.8 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 16 |
TPSA   | 117.3 |
RO5 Violation   | 2 |