Drug ID:   | NPD4981 |
Drug Name:   | Nesbuvir |
Molecular Formula:   | C22H23FN2O5S |
Canonical SMILES:   | OCCN(S(=O)(=O)C)c1cc2oc(c(c2cc1C1CC1)C(=O)NC)c1ccc(cc1)F |
Standard InCHI:   | InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) |
Standard InCHIKey:   | WTDWVLJJJOTABN-UHFFFAOYSA-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 |
---|---|---|
Intermediate Similarity | 0.7897 | NPC41216 |
Intermediate Similarity | 0.75 | NPC45389 |
Intermediate Similarity | 0.7387 | NPC198160 |
Intermediate Similarity | 0.7345 | NPC321166 |
Intermediate Similarity | 0.7345 | NPC217903 |
Intermediate Similarity | 0.7339 | NPC112937 |
Intermediate Similarity | 0.7328 | NPC122886 |
Intermediate Similarity | 0.7309 | NPC478075 |
Intermediate Similarity | 0.7301 | NPC116178 |
Intermediate Similarity | 0.726 | NPC100863 |
Intermediate Similarity | 0.7212 | NPC474366 |
Intermediate Similarity | 0.7188 | NPC477161 |
Intermediate Similarity | 0.7176 | NPC474059 |
Intermediate Similarity | 0.7162 | NPC176113 |
Intermediate Similarity | 0.7149 | NPC241263 |
Intermediate Similarity | 0.7143 | NPC301292 |
Intermediate Similarity | 0.7143 | NPC313112 |
Intermediate Similarity | 0.7124 | NPC198503 |
Intermediate Similarity | 0.7123 | NPC230313 |
Intermediate Similarity | 0.7123 | NPC243626 |
Intermediate Similarity | 0.7104 | NPC234933 |
Intermediate Similarity | 0.7101 | NPC471652 |
Intermediate Similarity | 0.7093 | NPC477160 |
Intermediate Similarity | 0.7082 | NPC150239 |
Intermediate Similarity | 0.7064 | NPC1820 |
Intermediate Similarity | 0.7054 | NPC288759 |
Intermediate Similarity | 0.7054 | NPC15987 |
Intermediate Similarity | 0.7051 | NPC329830 |
Intermediate Similarity | 0.7043 | NPC30749 |
Intermediate Similarity | 0.7031 | NPC218303 |
Intermediate Similarity | 0.7004 | NPC212123 |
Intermediate Similarity | 0.7 | NPC305542 |
Intermediate Similarity | 0.7 | NPC308137 |
Intermediate Similarity | 0.7 | NPC310211 |
Remote Similarity | 0.6996 | NPC77777 |
Remote Similarity | 0.6996 | NPC247803 |
Remote Similarity | 0.6962 | NPC115588 |
Remote Similarity | 0.6955 | NPC473004 |
Remote Similarity | 0.6953 | NPC169402 |
Remote Similarity | 0.6936 | NPC174760 |
Remote Similarity | 0.6932 | NPC244543 |
Remote Similarity | 0.693 | NPC308943 |
Remote Similarity | 0.693 | NPC222561 |
Remote Similarity | 0.6926 | NPC151171 |
Remote Similarity | 0.6923 | NPC46561 |
Remote Similarity | 0.6919 | NPC471648 |
Remote Similarity | 0.6916 | NPC268077 |
Remote Similarity | 0.6914 | NPC473187 |
Remote Similarity | 0.6912 | NPC473007 |
Remote Similarity | 0.69 | NPC207873 |
Remote Similarity | 0.69 | NPC100573 |
Remote Similarity | 0.689 | NPC299582 |
Remote Similarity | 0.6885 | NPC6786 |
Remote Similarity | 0.6878 | NPC206109 |
Remote Similarity | 0.6878 | NPC114039 |
Remote Similarity | 0.6872 | NPC207971 |
Remote Similarity | 0.6867 | NPC298449 |
Remote Similarity | 0.6867 | NPC55470 |
Remote Similarity | 0.6867 | NPC116238 |
Remote Similarity | 0.6864 | NPC473008 |
Remote Similarity | 0.6858 | NPC232600 |
Remote Similarity | 0.6842 | NPC87714 |
Remote Similarity | 0.684 | NPC25961 |
Remote Similarity | 0.6833 | NPC13249 |
Remote Similarity | 0.6833 | NPC22476 |
Remote Similarity | 0.6814 | NPC67904 |
Remote Similarity | 0.6807 | NPC251071 |
Remote Similarity | 0.68 | NPC71124 |
Remote Similarity | 0.6786 | NPC303214 |
Remote Similarity | 0.6783 | NPC249583 |
Remote Similarity | 0.6781 | NPC10732 |
Remote Similarity | 0.6781 | NPC470481 |
Remote Similarity | 0.6781 | NPC127996 |
Remote Similarity | 0.6781 | NPC470482 |
Remote Similarity | 0.6774 | NPC469722 |
Remote Similarity | 0.6769 | NPC14339 |
Remote Similarity | 0.6765 | NPC7560 |
Remote Similarity | 0.6763 | NPC470480 |
Remote Similarity | 0.6753 | NPC90185 |
Remote Similarity | 0.6753 | NPC329567 |
Remote Similarity | 0.6753 | NPC330683 |
Remote Similarity | 0.6738 | NPC220241 |
Remote Similarity | 0.6738 | NPC295479 |
Remote Similarity | 0.6738 | NPC87413 |
Remote Similarity | 0.6738 | NPC23294 |
Remote Similarity | 0.6736 | NPC194740 |
Remote Similarity | 0.6729 | NPC73280 |
Remote Similarity | 0.6724 | NPC475133 |
Remote Similarity | 0.6712 | NPC283207 |
Remote Similarity | 0.6711 | NPC308895 |
Remote Similarity | 0.671 | NPC4687 |
Remote Similarity | 0.6709 | NPC195120 |
Remote Similarity | 0.6709 | NPC87560 |
Remote Similarity | 0.6709 | NPC182853 |
Remote Similarity | 0.6696 | NPC5374 |
Remote Similarity | 0.6696 | NPC133156 |
Remote Similarity | 0.6695 | NPC3207 |
Remote Similarity | 0.6695 | NPC303951 |
Remote Similarity | 0.6682 | NPC204867 |
Remote Similarity | 0.6681 | NPC208084 |
Remote Similarity | 0.6681 | NPC219397 |
Remote Similarity | 0.6681 | NPC268223 |
Remote Similarity | 0.6681 | NPC298436 |
Remote Similarity | 0.668 | NPC97746 |
Remote Similarity | 0.668 | NPC179287 |
Remote Similarity | 0.6667 | NPC126556 |
Remote Similarity | 0.6653 | NPC285254 |
Remote Similarity | 0.664 | NPC154922 |
Remote Similarity | 0.6639 | NPC134702 |
Remote Similarity | 0.6637 | NPC170333 |
Remote Similarity | 0.6627 | NPC189079 |
Remote Similarity | 0.6625 | NPC118189 |
Remote Similarity | 0.6624 | NPC470001 |
Remote Similarity | 0.6624 | NPC470002 |
Remote Similarity | 0.6623 | NPC475147 |
Remote Similarity | 0.6622 | NPC254957 |
Remote Similarity | 0.6609 | NPC210828 |
Remote Similarity | 0.6609 | NPC86834 |
Remote Similarity | 0.6607 | NPC203628 |
Remote Similarity | 0.6598 | NPC148124 |
Remote Similarity | 0.6597 | NPC313327 |
Remote Similarity | 0.6591 | NPC314659 |
Remote Similarity | 0.659 | NPC132385 |
Remote Similarity | 0.6588 | NPC133609 |
Remote Similarity | 0.6588 | NPC93653 |
Remote Similarity | 0.6588 | NPC67401 |
Remote Similarity | 0.6588 | NPC473188 |
Remote Similarity | 0.6585 | NPC49547 |
Remote Similarity | 0.6583 | NPC476069 |
Remote Similarity | 0.6583 | NPC10653 |
Remote Similarity | 0.6583 | NPC157983 |
Remote Similarity | 0.6583 | NPC318525 |
Remote Similarity | 0.6583 | NPC118154 |
Remote Similarity | 0.6582 | NPC189661 |
Remote Similarity | 0.6582 | NPC148391 |
Remote Similarity | 0.6577 | NPC87391 |
Remote Similarity | 0.6575 | NPC270515 |
Remote Similarity | 0.6573 | NPC291173 |
Remote Similarity | 0.6568 | NPC159815 |
Remote Similarity | 0.6568 | NPC119722 |
Remote Similarity | 0.656 | NPC127082 |
Remote Similarity | 0.6556 | NPC76478 |
Remote Similarity | 0.6556 | NPC99724 |
Remote Similarity | 0.6555 | NPC234772 |
Remote Similarity | 0.6553 | NPC269367 |
Remote Similarity | 0.6545 | NPC197335 |
Remote Similarity | 0.6542 | NPC37957 |
Remote Similarity | 0.6542 | NPC153923 |
Remote Similarity | 0.654 | NPC114468 |
Remote Similarity | 0.654 | NPC473006 |
Remote Similarity | 0.6538 | NPC39679 |
Remote Similarity | 0.6537 | NPC473005 |
Remote Similarity | 0.6531 | NPC471762 |
Remote Similarity | 0.6527 | NPC195636 |
Remote Similarity | 0.6522 | NPC78609 |
Remote Similarity | 0.6522 | NPC138830 |
Remote Similarity | 0.6522 | NPC208522 |
Remote Similarity | 0.6513 | NPC2905 |
Remote Similarity | 0.6512 | NPC471651 |
Remote Similarity | 0.6508 | NPC113455 |
Remote Similarity | 0.65 | NPC85613 |
Remote Similarity | 0.65 | NPC5167 |
Remote Similarity | 0.65 | NPC298320 |
Remote Similarity | 0.65 | NPC303658 |
Remote Similarity | 0.65 | NPC283810 |
Remote Similarity | 0.649 | NPC248903 |
Remote Similarity | 0.6488 | NPC280799 |
Remote Similarity | 0.6483 | NPC269449 |
Remote Similarity | 0.6476 | NPC471825 |
Remote Similarity | 0.6475 | NPC19175 |
Remote Similarity | 0.6475 | NPC231924 |
Remote Similarity | 0.6473 | NPC288110 |
Remote Similarity | 0.6468 | NPC205926 |
Remote Similarity | 0.6466 | NPC160113 |
Remote Similarity | 0.6466 | NPC476220 |
Remote Similarity | 0.6463 | NPC274640 |
Remote Similarity | 0.6457 | NPC128683 |
Remote Similarity | 0.6457 | NPC49184 |
Remote Similarity | 0.6454 | NPC470784 |
Remote Similarity | 0.6454 | NPC131486 |
Remote Similarity | 0.6453 | NPC246140 |
Remote Similarity | 0.6453 | NPC195787 |
Remote Similarity | 0.6453 | NPC45190 |
Remote Similarity | 0.6449 | NPC26928 |
Remote Similarity | 0.6446 | NPC323969 |
Remote Similarity | 0.6446 | NPC225279 |
Remote Similarity | 0.6444 | NPC16066 |
Remote Similarity | 0.6438 | NPC473460 |
Remote Similarity | 0.6432 | NPC204970 |
Remote Similarity | 0.6431 | NPC58209 |
Remote Similarity | 0.6431 | NPC120239 |
Remote Similarity | 0.6423 | NPC74575 |
Remote Similarity | 0.6417 | NPC188400 |
Remote Similarity | 0.6417 | NPC152768 |
Remote Similarity | 0.6417 | NPC148183 |
Remote Similarity | 0.6416 | NPC473569 |
Remote Similarity | 0.6416 | NPC174629 |
Remote Similarity | 0.6414 | NPC184680 |
Remote Similarity | 0.6412 | NPC89549 |
Remote Similarity | 0.6412 | NPC185197 |
TTD   | DCL000835 |
DrugBank   | DB07238 |
ChEMBL   | CHEMBL1092581 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 11561383 |
ChEBI   | |
CAS Number   | 691852-58-1 |
Molecular Weight   | 446.13 |
ALogP   | -1.2731 |
MLogP   | 2.89 |
XLogP   | 3.103 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 12 |
TPSA   | 108.23 |
RO5 Violation   | 0 |