Drug ID:   | NPD2752 |
Drug Name:   | |
Molecular Formula:   | C18H14IN3O3 |
Canonical SMILES:   | N#Cc1ccc(cc1)OC[C@@](C(=Nc1ccc(c(c1)I)C#N)O)(O)C |
Standard InCHI:   | InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1 |
Standard InCHIKey:   | RXSZCFAPSDTELY-SFHVURJKSA-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 | 0.7673 | NPC10875 |
Intermediate Similarity | 0.7673 | NPC10730 |
Intermediate Similarity | 0.7595 | NPC219383 |
Intermediate Similarity | 0.7448 | NPC315632 |
Intermediate Similarity | 0.7403 | NPC314113 |
Intermediate Similarity | 0.7396 | NPC168153 |
Intermediate Similarity | 0.7317 | NPC235628 |
Intermediate Similarity | 0.7292 | NPC263835 |
Intermediate Similarity | 0.7285 | NPC471953 |
Intermediate Similarity | 0.7241 | NPC83279 |
Intermediate Similarity | 0.7222 | NPC256369 |
Intermediate Similarity | 0.7212 | NPC306366 |
Intermediate Similarity | 0.7203 | NPC323948 |
Intermediate Similarity | 0.7179 | NPC83289 |
Intermediate Similarity | 0.7179 | NPC212850 |
Intermediate Similarity | 0.7179 | NPC189724 |
Intermediate Similarity | 0.7172 | NPC41801 |
Intermediate Similarity | 0.7169 | NPC57105 |
Intermediate Similarity | 0.7163 | NPC264782 |
Intermediate Similarity | 0.7152 | NPC473987 |
Intermediate Similarity | 0.711 | NPC316161 |
Intermediate Similarity | 0.7108 | NPC231862 |
Intermediate Similarity | 0.7105 | NPC313466 |
Intermediate Similarity | 0.7103 | NPC43275 |
Intermediate Similarity | 0.7083 | NPC204179 |
Intermediate Similarity | 0.7027 | NPC471315 |
Intermediate Similarity | 0.7027 | NPC471314 |
Intermediate Similarity | 0.7014 | NPC258992 |
Intermediate Similarity | 0.7 | NPC247298 |
Remote Similarity | 0.6957 | NPC313414 |
Remote Similarity | 0.6951 | NPC184161 |
Remote Similarity | 0.6948 | NPC274732 |
Remote Similarity | 0.6944 | NPC303370 |
Remote Similarity | 0.6941 | NPC314861 |
Remote Similarity | 0.6941 | NPC19555 |
Remote Similarity | 0.6914 | NPC245974 |
Remote Similarity | 0.691 | NPC313886 |
Remote Similarity | 0.6899 | NPC36434 |
Remote Similarity | 0.6887 | NPC29477 |
Remote Similarity | 0.6883 | NPC308885 |
Remote Similarity | 0.6883 | NPC255550 |
Remote Similarity | 0.6883 | NPC114102 |
Remote Similarity | 0.6879 | NPC126637 |
Remote Similarity | 0.6863 | NPC155838 |
Remote Similarity | 0.6855 | NPC298821 |
Remote Similarity | 0.6852 | NPC473769 |
Remote Similarity | 0.6845 | NPC291359 |
Remote Similarity | 0.6839 | NPC93882 |
Remote Similarity | 0.6839 | NPC130595 |
Remote Similarity | 0.6831 | NPC46844 |
Remote Similarity | 0.6828 | NPC37302 |
Remote Similarity | 0.6826 | NPC315257 |
Remote Similarity | 0.6824 | NPC17388 |
Remote Similarity | 0.6824 | NPC160120 |
Remote Similarity | 0.6824 | NPC471308 |
Remote Similarity | 0.6824 | NPC289330 |
Remote Similarity | 0.6824 | NPC53596 |
Remote Similarity | 0.6821 | NPC95733 |
Remote Similarity | 0.6821 | NPC62101 |
Remote Similarity | 0.6821 | NPC325013 |
Remote Similarity | 0.6818 | NPC52029 |
Remote Similarity | 0.6818 | NPC35961 |
Remote Similarity | 0.6818 | NPC195749 |
Remote Similarity | 0.6813 | NPC123761 |
Remote Similarity | 0.6798 | NPC311936 |
Remote Similarity | 0.6797 | NPC198798 |
Remote Similarity | 0.6797 | NPC251571 |
Remote Similarity | 0.6797 | NPC186898 |
Remote Similarity | 0.6795 | NPC297584 |
Remote Similarity | 0.6795 | NPC313737 |
Remote Similarity | 0.6795 | NPC6854 |
Remote Similarity | 0.6795 | NPC285078 |
Remote Similarity | 0.679 | NPC97004 |
Remote Similarity | 0.679 | NPC136951 |
Remote Similarity | 0.679 | NPC161155 |
Remote Similarity | 0.678 | NPC265383 |
Remote Similarity | 0.6779 | NPC318357 |
Remote Similarity | 0.676 | NPC119579 |
Remote Similarity | 0.6757 | NPC163036 |
Remote Similarity | 0.6755 | NPC211218 |
Remote Similarity | 0.6752 | NPC218530 |
Remote Similarity | 0.6748 | NPC97282 |
Remote Similarity | 0.6742 | NPC260118 |
Remote Similarity | 0.6732 | NPC301713 |
Remote Similarity | 0.6731 | NPC214869 |
Remote Similarity | 0.6726 | NPC56635 |
Remote Similarity | 0.6722 | NPC28425 |
Remote Similarity | 0.6704 | NPC192939 |
Remote Similarity | 0.6704 | NPC215747 |
Remote Similarity | 0.669 | NPC146530 |
Remote Similarity | 0.6688 | NPC259098 |
Remote Similarity | 0.6688 | NPC169766 |
Remote Similarity | 0.6688 | NPC197680 |
Remote Similarity | 0.6667 | NPC115144 |
Remote Similarity | 0.6667 | NPC257354 |
Remote Similarity | 0.6667 | NPC277857 |
Remote Similarity | 0.6648 | NPC219170 |
Remote Similarity | 0.6648 | NPC180253 |
Remote Similarity | 0.6646 | NPC477837 |
Remote Similarity | 0.6646 | NPC477838 |
Remote Similarity | 0.6646 | NPC303993 |
Remote Similarity | 0.6631 | NPC478049 |
Remote Similarity | 0.6631 | NPC314948 |
Remote Similarity | 0.663 | NPC276060 |
Remote Similarity | 0.6627 | NPC112766 |
Remote Similarity | 0.6627 | NPC470935 |
Remote Similarity | 0.6627 | NPC471032 |
Remote Similarity | 0.6626 | NPC178466 |
Remote Similarity | 0.6626 | NPC63628 |
Remote Similarity | 0.6625 | NPC204848 |
Remote Similarity | 0.6625 | NPC312770 |
Remote Similarity | 0.6625 | NPC160607 |
Remote Similarity | 0.6625 | NPC41473 |
Remote Similarity | 0.6625 | NPC14600 |
Remote Similarity | 0.6624 | NPC470392 |
Remote Similarity | 0.6624 | NPC307123 |
Remote Similarity | 0.6624 | NPC247018 |
Remote Similarity | 0.6624 | NPC97870 |
Remote Similarity | 0.662 | NPC194034 |
Remote Similarity | 0.6612 | NPC22928 |
Remote Similarity | 0.6606 | NPC132771 |
Remote Similarity | 0.6605 | NPC195814 |
Remote Similarity | 0.66 | NPC321133 |
Remote Similarity | 0.6596 | NPC470393 |
Remote Similarity | 0.6587 | NPC258222 |
Remote Similarity | 0.6587 | NPC139699 |
Remote Similarity | 0.6587 | NPC114659 |
Remote Similarity | 0.6585 | NPC473874 |
Remote Similarity | 0.6584 | NPC299583 |
Remote Similarity | 0.6584 | NPC296898 |
Remote Similarity | 0.6581 | NPC153990 |
Remote Similarity | 0.6573 | NPC283152 |
Remote Similarity | 0.6573 | NPC9475 |
Remote Similarity | 0.6571 | NPC192596 |
Remote Similarity | 0.6571 | NPC477888 |
Remote Similarity | 0.6564 | NPC222039 |
Remote Similarity | 0.6564 | NPC100478 |
Remote Similarity | 0.6562 | NPC166667 |
Remote Similarity | 0.6552 | NPC127362 |
Remote Similarity | 0.6552 | NPC266932 |
Remote Similarity | 0.6552 | NPC166837 |
Remote Similarity | 0.6545 | NPC311357 |
Remote Similarity | 0.6541 | NPC475411 |
Remote Similarity | 0.6534 | NPC310894 |
Remote Similarity | 0.6528 | NPC474272 |
Remote Similarity | 0.6525 | NPC108875 |
Remote Similarity | 0.6525 | NPC38079 |
Remote Similarity | 0.6522 | NPC213471 |
Remote Similarity | 0.6519 | NPC469831 |
Remote Similarity | 0.6519 | NPC208022 |
Remote Similarity | 0.651 | NPC159101 |
Remote Similarity | 0.6503 | NPC76327 |
Remote Similarity | 0.6503 | NPC474128 |
Remote Similarity | 0.65 | NPC51633 |
Remote Similarity | 0.65 | NPC237227 |
Remote Similarity | 0.6494 | NPC179250 |
Remote Similarity | 0.6494 | NPC114901 |
Remote Similarity | 0.6494 | NPC50380 |
Remote Similarity | 0.6494 | NPC48990 |
Remote Similarity | 0.6494 | NPC293701 |
Remote Similarity | 0.6491 | NPC70549 |
Remote Similarity | 0.6486 | NPC296742 |
Remote Similarity | 0.6484 | NPC469829 |
Remote Similarity | 0.648 | NPC315631 |
Remote Similarity | 0.6474 | NPC172403 |
Remote Similarity | 0.6474 | NPC101372 |
Remote Similarity | 0.6471 | NPC71090 |
Remote Similarity | 0.6471 | NPC275027 |
Remote Similarity | 0.6467 | NPC69213 |
Remote Similarity | 0.6467 | NPC232872 |
Remote Similarity | 0.6463 | NPC26524 |
Remote Similarity | 0.6461 | NPC312872 |
Remote Similarity | 0.645 | NPC47672 |
Remote Similarity | 0.6446 | NPC5462 |
Remote Similarity | 0.6434 | NPC113457 |
Remote Similarity | 0.6433 | NPC10221 |
Remote Similarity | 0.6433 | NPC156311 |
Remote Similarity | 0.6433 | NPC197741 |
Remote Similarity | 0.6433 | NPC212699 |
Remote Similarity | 0.6433 | NPC305700 |
Remote Similarity | 0.6433 | NPC87224 |
Remote Similarity | 0.6433 | NPC18249 |
Remote Similarity | 0.6433 | NPC140915 |
Remote Similarity | 0.6433 | NPC222572 |
Remote Similarity | 0.6433 | NPC207675 |
Remote Similarity | 0.6433 | NPC187028 |
Remote Similarity | 0.6432 | NPC224293 |
Remote Similarity | 0.6425 | NPC288943 |
Remote Similarity | 0.6424 | NPC78530 |
Remote Similarity | 0.642 | NPC471316 |
Remote Similarity | 0.642 | NPC254610 |
Remote Similarity | 0.6417 | NPC294244 |
Remote Similarity | 0.6416 | NPC19023 |
Remote Similarity | 0.6414 | NPC255721 |
Remote Similarity | 0.6412 | NPC52475 |
Remote Similarity | 0.641 | NPC218323 |
Remote Similarity | 0.6408 | NPC474603 |
Remote Similarity | 0.6408 | NPC12987 |
Remote Similarity | 0.6405 | NPC290451 |
Remote Similarity | 0.6405 | NPC127389 |
Molecular Weight   | 447.01 |
ALogP   | 0.9597 |
MLogP   | 2.67 |
XLogP   | 3.277 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 9 |
TPSA   | 109.63 |
RO5 Violation   | 0 |