Drug ID:   | NPD8407 |
Drug Name:   | Ortataxel |
Molecular Formula:   | C44H57NO17 |
Canonical SMILES:   | CC(C[C@@H]([C@H](C(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)C)O)N=C(OC(C)(C)C)O)C |
Standard InCHI:   | InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1 |
Standard InCHIKey:   | BWKDAMBGCPRVPI-ZQRPHVBESA-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 |
---|---|---|
High Similarity | 0.9302 | NPC471623 |
High Similarity | 0.9029 | NPC471629 |
High Similarity | 0.9029 | NPC275170 |
High Similarity | 0.9029 | NPC473400 |
High Similarity | 0.9029 | NPC206211 |
High Similarity | 0.9029 | NPC324251 |
High Similarity | 0.9029 | NPC306001 |
High Similarity | 0.9 | NPC472391 |
High Similarity | 0.8977 | NPC33372 |
High Similarity | 0.8977 | NPC67246 |
High Similarity | 0.8944 | NPC472392 |
High Similarity | 0.8944 | NPC472375 |
High Similarity | 0.892 | NPC317882 |
High Similarity | 0.892 | NPC453583 |
High Similarity | 0.892 | NPC475336 |
High Similarity | 0.892 | NPC471754 |
High Similarity | 0.892 | NPC473300 |
High Similarity | 0.8852 | NPC116862 |
High Similarity | 0.8798 | NPC289383 |
High Similarity | 0.8778 | NPC471606 |
High Similarity | 0.8778 | NPC208553 |
High Similarity | 0.8778 | NPC181964 |
High Similarity | 0.8729 | NPC473558 |
High Similarity | 0.8729 | NPC473490 |
High Similarity | 0.8722 | NPC321072 |
High Similarity | 0.8722 | NPC215892 |
High Similarity | 0.8722 | NPC242662 |
High Similarity | 0.8722 | NPC191193 |
High Similarity | 0.872 | NPC219419 |
High Similarity | 0.8698 | NPC471493 |
High Similarity | 0.8667 | NPC259144 |
High Similarity | 0.8667 | NPC114357 |
High Similarity | 0.8667 | NPC155329 |
High Similarity | 0.8606 | NPC11588 |
High Similarity | 0.8606 | NPC134685 |
High Similarity | 0.8606 | NPC229545 |
High Similarity | 0.8606 | NPC248265 |
High Similarity | 0.8571 | NPC36607 |
High Similarity | 0.8554 | NPC21410 |
High Similarity | 0.8554 | NPC473670 |
High Similarity | 0.8537 | NPC91730 |
Intermediate Similarity | 0.8485 | NPC51602 |
Intermediate Similarity | 0.8485 | NPC471103 |
Intermediate Similarity | 0.8485 | NPC197037 |
Intermediate Similarity | 0.8452 | NPC472393 |
Intermediate Similarity | 0.8415 | NPC217918 |
Intermediate Similarity | 0.8393 | NPC217091 |
Intermediate Similarity | 0.8393 | NPC106895 |
Intermediate Similarity | 0.8389 | NPC327699 |
Intermediate Similarity | 0.8333 | NPC282239 |
Intermediate Similarity | 0.8333 | NPC102465 |
Intermediate Similarity | 0.8274 | NPC469477 |
Intermediate Similarity | 0.8274 | NPC133430 |
Intermediate Similarity | 0.8242 | NPC477737 |
Intermediate Similarity | 0.8225 | NPC472549 |
Intermediate Similarity | 0.8208 | NPC295408 |
Intermediate Similarity | 0.8208 | NPC150893 |
Intermediate Similarity | 0.8208 | NPC329960 |
Intermediate Similarity | 0.8204 | NPC7095 |
Intermediate Similarity | 0.8187 | NPC471102 |
Intermediate Similarity | 0.8187 | NPC469399 |
Intermediate Similarity | 0.8182 | NPC301946 |
Intermediate Similarity | 0.8182 | NPC127857 |
Intermediate Similarity | 0.8182 | NPC471107 |
Intermediate Similarity | 0.8182 | NPC471100 |
Intermediate Similarity | 0.8182 | NPC277053 |
Intermediate Similarity | 0.8155 | NPC101043 |
Intermediate Similarity | 0.8155 | NPC306799 |
Intermediate Similarity | 0.815 | NPC477190 |
Intermediate Similarity | 0.815 | NPC43304 |
Intermediate Similarity | 0.815 | NPC477188 |
Intermediate Similarity | 0.8144 | NPC60509 |
Intermediate Similarity | 0.8144 | NPC81698 |
Intermediate Similarity | 0.8144 | NPC250046 |
Intermediate Similarity | 0.8129 | NPC477735 |
Intermediate Similarity | 0.8129 | NPC469417 |
Intermediate Similarity | 0.8121 | NPC80895 |
Intermediate Similarity | 0.8121 | NPC38696 |
Intermediate Similarity | 0.8121 | NPC471912 |
Intermediate Similarity | 0.8118 | NPC228204 |
Intermediate Similarity | 0.8118 | NPC26033 |
Intermediate Similarity | 0.8118 | NPC5115 |
Intermediate Similarity | 0.811 | NPC34012 |
Intermediate Similarity | 0.8107 | NPC472548 |
Intermediate Similarity | 0.8103 | NPC66193 |
Intermediate Similarity | 0.8095 | NPC161239 |
Intermediate Similarity | 0.8095 | NPC254558 |
Intermediate Similarity | 0.8095 | NPC165260 |
Intermediate Similarity | 0.8095 | NPC470245 |
Intermediate Similarity | 0.8095 | NPC112216 |
Intermediate Similarity | 0.8095 | NPC473214 |
Intermediate Similarity | 0.8095 | NPC198455 |
Intermediate Similarity | 0.8081 | NPC477736 |
Intermediate Similarity | 0.8079 | NPC477471 |
Intermediate Similarity | 0.8079 | NPC477469 |
Intermediate Similarity | 0.8079 | NPC477466 |
Intermediate Similarity | 0.8079 | NPC477473 |
Intermediate Similarity | 0.8059 | NPC256142 |
Intermediate Similarity | 0.8059 | NPC237549 |
Intermediate Similarity | 0.8059 | NPC304876 |
Intermediate Similarity | 0.8059 | NPC257213 |
Intermediate Similarity | 0.8059 | NPC1173 |
Intermediate Similarity | 0.8059 | NPC158333 |
Intermediate Similarity | 0.8059 | NPC242262 |
Intermediate Similarity | 0.8059 | NPC472022 |
Intermediate Similarity | 0.8059 | NPC265395 |
Intermediate Similarity | 0.8059 | NPC472005 |
Intermediate Similarity | 0.8059 | NPC249471 |
Intermediate Similarity | 0.8059 | NPC473414 |
Intermediate Similarity | 0.8059 | NPC472030 |
Intermediate Similarity | 0.8057 | NPC471134 |
Intermediate Similarity | 0.8047 | NPC470153 |
Intermediate Similarity | 0.8036 | NPC476975 |
Intermediate Similarity | 0.8036 | NPC473215 |
Intermediate Similarity | 0.8024 | NPC469513 |
Intermediate Similarity | 0.8024 | NPC474935 |
Intermediate Similarity | 0.8012 | NPC473611 |
Intermediate Similarity | 0.8012 | NPC132599 |
Intermediate Similarity | 0.8012 | NPC112523 |
Intermediate Similarity | 0.8012 | NPC469730 |
Intermediate Similarity | 0.8012 | NPC473632 |
Intermediate Similarity | 0.8012 | NPC114410 |
Intermediate Similarity | 0.8011 | NPC61891 |
Intermediate Similarity | 0.8 | NPC322420 |
Intermediate Similarity | 0.8 | NPC477905 |
Intermediate Similarity | 0.8 | NPC182869 |
Intermediate Similarity | 0.8 | NPC472546 |
Intermediate Similarity | 0.7977 | NPC49297 |
Intermediate Similarity | 0.7965 | NPC11410 |
Intermediate Similarity | 0.7953 | NPC77719 |
Intermediate Similarity | 0.7944 | NPC469421 |
Intermediate Similarity | 0.7939 | NPC472576 |
Intermediate Similarity | 0.7939 | NPC27377 |
Intermediate Similarity | 0.7939 | NPC291599 |
Intermediate Similarity | 0.7939 | NPC16912 |
Intermediate Similarity | 0.7939 | NPC97947 |
Intermediate Similarity | 0.7939 | NPC118080 |
Intermediate Similarity | 0.7939 | NPC87448 |
Intermediate Similarity | 0.7939 | NPC41481 |
Intermediate Similarity | 0.7921 | NPC40138 |
Intermediate Similarity | 0.7921 | NPC469420 |
Intermediate Similarity | 0.7919 | NPC181924 |
Intermediate Similarity | 0.7919 | NPC469771 |
Intermediate Similarity | 0.791 | NPC325732 |
Intermediate Similarity | 0.791 | NPC324769 |
Intermediate Similarity | 0.7907 | NPC251139 |
Intermediate Similarity | 0.7879 | NPC275592 |
Intermediate Similarity | 0.7879 | NPC472547 |
Intermediate Similarity | 0.7879 | NPC90614 |
Intermediate Similarity | 0.7879 | NPC171207 |
Intermediate Similarity | 0.7879 | NPC100913 |
Intermediate Similarity | 0.7879 | NPC97667 |
Intermediate Similarity | 0.7857 | NPC70403 |
Intermediate Similarity | 0.7857 | NPC471104 |
Intermediate Similarity | 0.7857 | NPC29704 |
Intermediate Similarity | 0.7857 | NPC158663 |
Intermediate Similarity | 0.7857 | NPC171525 |
Intermediate Similarity | 0.7857 | NPC470159 |
Intermediate Similarity | 0.7857 | NPC472568 |
Intermediate Similarity | 0.7857 | NPC96903 |
Intermediate Similarity | 0.7857 | NPC472575 |
Intermediate Similarity | 0.7857 | NPC200471 |
Intermediate Similarity | 0.7857 | NPC177940 |
Intermediate Similarity | 0.7857 | NPC472572 |
Intermediate Similarity | 0.7857 | NPC469349 |
Intermediate Similarity | 0.7857 | NPC470157 |
Intermediate Similarity | 0.7857 | NPC174982 |
Intermediate Similarity | 0.7857 | NPC472571 |
Intermediate Similarity | 0.7857 | NPC184817 |
Intermediate Similarity | 0.7857 | NPC473088 |
Intermediate Similarity | 0.7857 | NPC476973 |
Intermediate Similarity | 0.7841 | NPC275477 |
Intermediate Similarity | 0.7841 | NPC55744 |
Intermediate Similarity | 0.7836 | NPC469415 |
Intermediate Similarity | 0.7829 | NPC477623 |
Intermediate Similarity | 0.7803 | NPC34066 |
Intermediate Similarity | 0.7803 | NPC469398 |
Intermediate Similarity | 0.7803 | NPC469422 |
Intermediate Similarity | 0.7798 | NPC70716 |
Intermediate Similarity | 0.7798 | NPC125106 |
Intermediate Similarity | 0.7798 | NPC57628 |
Intermediate Similarity | 0.7798 | NPC241951 |
Intermediate Similarity | 0.7798 | NPC95265 |
Intermediate Similarity | 0.7798 | NPC476974 |
Intermediate Similarity | 0.7798 | NPC95810 |
Intermediate Similarity | 0.7798 | NPC188865 |
Intermediate Similarity | 0.7798 | NPC470231 |
Intermediate Similarity | 0.7798 | NPC475759 |
Intermediate Similarity | 0.7798 | NPC25768 |
Intermediate Similarity | 0.7798 | NPC472570 |
Intermediate Similarity | 0.7798 | NPC475122 |
Intermediate Similarity | 0.7798 | NPC11685 |
Intermediate Similarity | 0.7798 | NPC470152 |
Intermediate Similarity | 0.7798 | NPC163719 |
Intermediate Similarity | 0.7798 | NPC472573 |
Intermediate Similarity | 0.7798 | NPC472569 |
Intermediate Similarity | 0.7797 | NPC478073 |
Intermediate Similarity | 0.7791 | NPC283875 |
Intermediate Similarity | 0.7791 | NPC22571 |
Intermediate Similarity | 0.7791 | NPC138641 |
TTD   | DCL000584; DPR000050 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 6918412 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 871.36 |
ALogP   | 1.4037 |
MLogP   | 4.32 |
XLogP   | 4.691 |
HDA   | 18 |
HBD   | 3 |
Rotatable Bonds   | 30 |
TPSA   | 249.31 |
RO5 Violation   | 2 |